2018 

1. Tuning the electrolyte network structure to invoke quasi-solid state sulfur conversion and suppress lithium dendrite formation in Li–S batteries, Q. Pang, A. Shyamsunder, B. Narayanan, C. Y. Kwok, L. A. Curtiss, L. F. Nazar, Nature Energy (2018) https://​doi​.org/​1​0​.​1​0​3​8​/​s​4​1​5​6​0​-​0​1​8​-​0​214-0
2. Crystal Orientation-Dependent Reactivity of Oxide Surfaces in Contact with Lithium Metal, J. G Connell, Y. Zhu, P. Zapol, S. Tepavicevic, A. Sharafi, Asma, J. Sakamoto, L. A. Curtiss,  D. D. Fong, J. W. Freeland, N. M. Markovic, ACS Applied Materials and Interfaces, 10 17471-17479 (2018).DOI: 10.1021/acsami.8b03078
3. Water Oxidation Catalysis via Size-Selected Iridium Clusters, A. Halder, C. Liu, Z. Liu, J, Emery, M. J. Pellin, L. A. Curtiss, P. Zapol, S. Vajda, A. B. F. Martinson, Alex B. J. Phys. Chem. C, 122, 9965-9972  (2018). 10.1021/acs.jpcc.8b01318
4. Mechanistic Insights into the Hydrogenolysis of Levoglucosanol over Bifunctional Platinum Silica-Alumina Catalysts, S. H.  Krishna, Siddarth, R. S. Assary, Q. A. Rashke, Z. R. Schmidt, L. A. Curtiss, J. A. Dumesic, G. W. Huber, ACS Catalysis, 8, 3743-3753 (2018).DOI: 10.1021/acscatal.7b03764
5. Identification and Implications of Lithium Superoxide in Li-O₂ Batteries, A. Halder, H.-H Wang, K. C Lau, R. S. Assary, J. Lu, S. Vajda, K. Amine, L. A. Curtiss, ACS Energy Letters 3, 1105-1109 (2018). DOI:  10.1021/acsenergylett.8b00385
6. Lithium-Oxygen Batteries with Long Cycle Life in a Realistic Air Atmosphere, M. Asadi, B. Sayahpour, P. Abbasi, A. T. Ngo, K. Karis, J. R. Jokisaari, C. Liu, B. Narayanan, M. Gerard1, P. Yasaei, X. Hu, A. Mukherjee, K. C. Lau, R. S. Assary, F. Khalili-Araghi, R. F. Klie, L. A. Curtiss, Amin Salehi-Khojin1, Nature, 555, 502–506 (2018) doi:10.1038/nature25984
7. Perspective: Size selected clusters for catalysis and electrochemistry, A. Halder, L. A. Curtiss, A. Fortunelli, S. Vajda, J. Chem. Phys. 148, 110901 (2018).DOI: 10.1063/1.5020301
8. Ni-Doping Effects on Oxygen Removal from an Orthorhombic Mo2C (001) Surface: A Density Functional Theory Study, M. Zhou, L. Cheng, J.-S Choi, B. Liu, L. A. Curtiss,  R. S. Assary, J. Phys. Chem. C, 122, 1595-1603 (2018). DOI: 10.1021/acs.jpcc.7b09870
9. Manipulation of Origin of Life Molecules: Recognizing Single-Molecule Conformations in beta-Carotene and Chlorophyll-a/b-Carotene Clusters, A. T. Ngo,T.  V. Iancu, P. C. Redfern, L. A. Curtiss, S. W. Hla, ACS Nano, 12 217-225 (2018).

2017

10. Mass and charge transport relevant to the formation of toroidal lithium peroxide nanoparticles in an aprotic lithium-oxygen battery: An experimental and theoretical modeling study, X. Y. Luo, Xiangyi,  R. Amine, K. C. Lau, J. Lu, C. Zhan, L. A. Curtiss, S. Al Hallaj, B. P. Chaplin, K. Amine, Khalil Nano Research,  10, 4327-4336 (2017)  DOI: 10.1007/s12274-017-1529-z
11. Effect of the Hydrofluoroether Co-solvent Structure in Acetonitrile-Based Solvate Electrolytes on the Li⁺ Solvation Structure and Li-S Battery Performance, M. J. Shin, H. L. Wu, B. Narayanan, K. A. See, R. S. Assary, L. Zhu, R. T. Haasch, S. Zhang, Z. Zhang, L. A. Curtiss, A. A. Gewirth,  ACS Applied Materials & Interfaces, 9, 39357-39370 (2017).DOI: 10.1021/acsami.7b11566
12. Annulated Dialkoxybenzenes as Catholyte Materials for Non-aqueous Redox Flow Batteries: Achieving High Chemical Stability through Bicyclic Substitution, J. J.  Zhang, Jingjing, Z. Yang, Zheng, I. A. Shkrob, R. S. Assary, S. O.Tung, B. Silocox,  W. Duan, J. J. Zhang, B. Hu, B. F. Pan, C. Liao,Z. Zhang, W. Wang,  L. A. Curtiss, L. T. Thompson, X. Wei, L. Zhang, Advanced Eenergy Materials 7, 1701272 (2017) DOI: 10.1002/aenm.201701272
13. Toward Improved Catholyte Materials for Redox Flow Batteries: What Controls Chemical Stability of Persistent Radical Cations?,J. J. Zhang, I. A. Shkrob, R. S. Assary, S. O. Tung, B. Silcox,  L. A. Curtiss, L. Thompson, L. Zhang, J. Phys. Chem C, 121 23347-23358 (2017) DOI: 10.1021/acs.jpcc.7b08281
14. Dendrite-Free Potassium–Oxygen Battery Based on a Liquid Alloy Anode, W. Yu, K. C. Lau, Y. Lei, R. Liu, L. Qin, W. Yang, B. Li, L. A. Curtiss, D. Zhai, and F. Kang, ACS Appl. Mater. Interfaces, 9, 31871–31878 (2017) DOI: 10.1021/acsami.7b08962
15. Single-Site Zinc on Silica Catalysts for Propylene Hydrogenation and Propane Dehydrogenation. Synthesis and Reactivity Evaluation using an Integrated Atomic Layer Deposition-Catalysis Instrument, J. Camacho-Bunquin, P. Aich,  M. Ferrandon, A. Getsoian, U. Das, F. Dogan, L. A. Curtiss, J. T. Miller, C. L. Marshall, A. S. Hock, Journal of Catalysis, 345, 170-182    (2017). 10.1016/j.jcat.2016.10.017
16. The Role of Nanotechnology in the Development of Battery Materials for Electric Vehicles, J. Lu, Z. Chen, Z. Ma, F. Pan, L. A. Curtiss, K. Amine, Nature Nanotechnology 11, 1031–1038 (2016) doi:10.1038/nnano.2016.207
17. The effect of hydrofluoroether cosolvent addition on Li solvation in acetonitrile-based solvate electrolytes and its influence on S reduction in a Li-S battery, K. A. See, H.-L. Wu, K. C. Lau, M. S., L. Cheng, M. Balasubramanian, K. G. Gallagher, L. A. Curtiss, and A. A. Gewirth, ACS Appl. Mater. Interfaces, 8, 34360–34371 (2016) DOI: 10.1021/acsami.6b11358
18. Concentrated Electrolyte for the Sodium-Oxygen Battery: Solvation Structure and Improved Cycle Life, M. He, K. C. Lau, X. Ren, N. Xiao,  W. D. McCulloch, L. A. Curtiss, Y. Y. Wu,Angewandte Chemie-Int. Edition, 55, 15310-15314 (2016) DOI: 10.1002/anie.201608607
19. Solvent Effects on Polysulfide Redox Kinetics and Ionic Conductivity in Lithium-Sulfur Batteries, F. Y. Fan, M. S. Pan, K. C. Lau, R. S. Assary, W. H. Woodford, L. A. Curtiss,W. C. Carter, Y.-M. Chiang, Journal of The Electrochemical Society, 163 A3111-A3116 (2016).
20. Tailoring the Edge Structure of Molybdenum Disulfide toward Electrocatalytic Reduction of Carbon Dioxide, M. Abbasi, M. Asadi, C. Liu, S. S. Sharifi-Asl, A. Behranginia, B. Sayahpour, P. Zapol, R. S. Yassar, L. A. Curtiss, A. Salehi-Khojin. ACS Nano,  11, 453 (2017).
21. Supported Aluminum Catalysts for Olefin Hydrogenation, J. Camacho-Bunquin, M. Ferrandon, U. Das, F. Dogan, C. Liu, C. Larsen, A. E. Platero-Prats, L. A. Curtiss, A.  Hock, J. Miller, S. Nguyen, C. Marshall, M. Delferro, P. Stair, ACS Catal., 2017, 7 (1), 689.
22. Sub-4 nm PtZn Intermetallic Nanoparticles for Enhanced Mass and Specific Activities in Catalytic Electro-Oxidation Reaction, Z.Qi, C. Xiao, C. Liu, T. W. Goh, L. Zhou, R. Maligal-Ganesh, Y. Pei, X. Li, L. A. Curtiss, and W. Huang. J. Am. Chem. Soc. 139, 4762 (2017).
23. Burning Lithium in CS₂ for High-performing Compact Li₂S-graphane Nanocapsules, for Li-S Batteries G. Tan, R. Xu, Z. Xing, Y. Yuan, J. Lu, J. Wen, C. Liu, L. Ma, C. Zhan, Q. Liu, T. Wu, Z. Jian, R. Shahbazian-Yassar, Y. Ren, D. J. Miller, L. A. Curtiss, X. Ji, K. Amine, Nature Energy 2, 17090 (2017).
24. Copper Cluster Size Effect in Methanol Synthesis from CO₂,  B.Yang, C. Liu, A. Halder, E. Tyo, A.B.F. Martinson, S. Seifert, P. Zapol, L. A. Curtiss,  S. Vajda.. J. Phys. Chem. C. 121, 10406 (2017).
25. “Elucidating the Solvation Structure and Dynamics of Lithium Polysulfides Resulting from Competitive Salt and Solvent Interactions,” N. N. Rajput, V. Murugesan, Y. Shin, K. S. Han, K. C. Lau, J. Chen, J. Liu, L. A. Curtiss , K. T. Mueller, and K. A. Persson, Chem. Mater., 29, 3375–3379 (2017) DOI: 10.1021/acs.chemmater.7b00068
26. Oxidatively stable fluorinated sulfone electrolytes for high voltage high energy lithium-ion batteries, C.-C. Su,   M. He,   P. C. Redfern,   L. A. Curtiss,   I. A. Shkroba, Z. Zhang,  Energy and Environmental Science 10, 900-904 (2017) DOI: 10.1039/c7ee00035a
27. Lithium Superoxide Hydrolysis and Relevance to Li-O₂ Batteries, H. Wang, Y. Lee, R. S. Assary, C. Zhang, X. Luo, P. C. Redfern, J. Lu, Y. Lee, D. Kim, T. Kang, E. Indacochea, K. Lau, K. Amine, and L. A Curtiss J. Phys. Chem. C, 121, 9657–9661 (2017), DOI: 10.1021/acs.jpcc.6b12950
28. Predicting the potentials, solubilities and stabilities of metal-acetylacetonates for non-aqueous redox flow batteries using density functional theory calculations, J. F. Kucharyson, L. Cheng, S. O. Tung, L. A. Curtiss, and L. T. Thompson, J. Mater. Chem. A  5, 13700-13709 (2017).
29. Revisiting the Corrosion of the Aluminum Current Collector in Lithium-Ion Batteries, T. Ma, G.-L. Xu, Y. Li, L. Wang, X. He, J. Zheng, J. Liu, M. H. Engelhard, P. Zapol, L. A. Curtiss, Jacob Jorne, Khalil Amine, and Zonghai Chen Journal of Physical Chemistry Letters, 8, 1072-1077 (2017) DOI: 10.1021/acs.jpclett.6b02933
30. Solubility Computational Studies of Solubilities of LiO₂ and Li₂O₂ in Aprotic Solvents, Lei Cheng, Paul Redfern, Kah Chun Lau, Rajeev S. Assary, Badri Narayanan, Larry A. Curtiss, J. Electrochem. Soc.  164,  E3696-E3701 (2017) doi: 10.1149/2.0721711jes 
31. Effects of Functional Groups in Redox-Active Organic Molecules: A High-Throughput Screening Approach, Kenley M. Pelzer, Lei Cheng, and Larry A. Curtiss J. Phys. Chem. C, 121, 237–245 (2017) DOI: 10.1021/acs.jpcc.6b11473

2016

32. The Effect of Potassium Impurities Deliberately Introduced into Activated Carbon Cathodes on the Performance of Lithium–Oxygen Batteries, Dengyun Zhai, Kah Chun Lau, Hsien-Hau Wang, Jianguo Wen, Dean J. Miller, Feiyu Kang, Baohua Li, Kevin Zavadil, LarryA.Curtiss, ChemSocChem, 8,4235 –4241 (2016). DOI:10.1002/cssc.201500960
33. Elucidating the structure of the magnesium aluminum chloride complex electrolyte for magnesium-ion batteries, Pieremanuele Canepa, Saivenkataraman Jayaraman, Lei Cheng, Nav Nidhi Rajput, William D. Richards, Gopalakrishnan Sai Gautam, Larry A. Curtiss, Kristin A. Persson, Gerbrand Ceder, Energy Environ. Sci., 8, 3718-3730 (2016). DOI:  10.1039/C5EE02340H
34. Effect of Siloxane Ring Strain and Cation Charge Density on the Formation of Coordinately Unsaturated Metal Sites on Silica: Insights from Density Functional Theory (DFT) Studies, Ujjal Das, Guanghui Zhang, Bo Hu, Adam S Hock, Paul C Redfern, Jeffrey T Miller, Larry A Curtiss, ACS Catalysis, 5, 7177-7185 (2016).
35. Interstitial and Interlayer Ion Diffusion Geometry Extraction in Graphitic Nanosphere Battery Materials, Attila Gyulassy, Aaron Knoll, Kah Chun Lau, Bei Wang, Peer-Timo Bremer, Michael E. Papka, Larry A. Curtiss, and Valerio Pascucci, IEEE Transactions on Visualization and Computer Graphics, 22, 916 (2016).
36. A Molybdenum Disulfide/ and Ionic Liquid Bi-functional Co-catalyst for Lithium–Oxygen Batteries, M. Asadi, B. Kumar, C. Liu, P. Phillips, P. Yasaei, A. Behranginia, P. Zapol, R. F. Klie, L. A. Curtiss, A. Salehi-Khojin, ACSNano 10 , 2167–2175 (2016).
37. Mono- and tri-ester hydrogenolysis using tandem catalysis. Scope and mechanism , T. L. Lohr; Z. Li; R. S. Assary; L. A. Curtiss, T. J. Marks, Energy and Environmental Science, 9 550-564 (2016).
38. Alkyl Substitution Effect on Oxidation Stability of Sulfone-Based Electrolytes, C. C. Su, M. N. He, P. Redfern, L. A. Curtiss, C. Liao, L. Zhang, A.; K. Burrell, Z. C. Zhang, ChemElectroChem,  3, 790-797  (2016). DOI: 10.1002/celc.201500550
39. Superoxide (electro)chemistry on well-defined surfaces in organic environments, B. Genorio, J. S. Jirkovský, R. S. Assary, J. G. Connell, D. Strmcnik, C. E. Diesendruck,  V. R. Stamenkovic, J. S. Moore, L.  A. Curtiss, and N. M. Markovic, J. Phys. Chem. C, 120, 15909-15914 (2106). DOI: 10.1021/acs.jpcc.5b12230
40. Thermodynamic Stability of Low and High Index Spinel LiMn₂O₄ Surface Terminations, Robert E. Warburton, Hakim Iddir, Larry A. Curtiss, and Jeffrey Greeley, ACS Appl Mater Interfaces 8, 11108-21 (2016). doi: 10.1021/acsami.6b01069
41. The role of manganese deposition on the graphite in the capacity fading of lithium-ion batteries, Daniel R. Vissers, Zonghai Chen, Yuyan Shao, Mark Engelhard, Ujjal Das, Paul Redfern, Larry A. Curtiss, Baofei Pan, Jun Liu, and Khalil Amine, ACS Appl. Mater. Interfaces 8, 14244−14251 (2016).
42. Synthesis of Pyridine and Pyrazine BF₃-Complexes and their Characterization in Solution and Solid State, Etienne Chénard, Andre Sutrisno, Lingyang Zhu, Rajeev S. Assary, Jeffrey A. Kowalski, John L. Barton, Jeffery A. Bertke, Danielle L. Gray, Fikile R. Brushett, Larry A. Curtiss, and Jeffrey S. Moore, J. Phys. Chem. C, 120 (16), pp 8461–8471 (2016).
43. Tuning the Stability of Organic Active Materials for Non-Aqueous Redox Flow Batteries via Reversible, Electrochemically-Mediated Li⁺ Coordination, Emily V. Carino, Jakub Staszak-Jirkovsky, Rajeev S. Assary, Larry A. Curtiss, Nenad M. Markovic, and Fikile R. Brushett, Chem. Mater., 2016, 28 (8), pp 2529–2539 DOI: 10.1021/acs.chemmater.5b04053
44. Insight into the Capacity Fading Mechanism of Amorphous Se₂S₅ Confined in Micro/Mesoporous Carbon Matrix in Ether-Based Electrolytes, Gui-Liang Xu, Tianyuan Ma, Cheng-Jun Sun, Chao Luo, Lei Cheng, Yang Ren, Steve M. Heald, Chunsheng Wang, Larry Curtiss, Jianguo Wen, Dean J. Miller, Tao Li, Xiaobing Zuo, Valeri Petkov, Zonghai Chen, and Khalil Amine Nano Lett., 16, 2663–2673 (2016). DOI: 10.1021/acs.nanolett.6b00318
45.  Molecular Level Understanding of the Factors Affecting the Stability of Dimethoxy Benzene Catholyte Candidates from First-Principles Investigations Rajeev S. Assary, Lu Zhang, Jinhua Huang, and Larry A. Curtiss, J. Phys. Chem C, 120, 14531–14538  (2016). DOI: 10.1021/acs.jpcc.6b04263.
46. Enabling high energy density Li-ion batteries through Li₂O activation, Ali Abouimrane Yanjie Cui, Zonghai Chen, Ilias Belharouak, Hamdi B. Yahia,  Huiming Wu,  Rajeev Assary, Larry A. Curtiss,  Khalil Amine, NanoEnergy 27, 196-201 (2016). doi:10.1016/j.nanoen.2016.06.050
47. Sparingly Solvating Electrolytes for High Energy Density Lithium–Sulfur Batteries, Lei Cheng, Larry A. Curtiss, Kevin R. Zavadil, Andrew A. Gewirth, Yuyan Shao, and Kevin G. Gallagher, ACS Energy Lett., 1, 503–509 (2016). DOI: 10.1021/acsenergylett.6b00194
48. Restricting the Solubility of Polysulfides in Li-S Batteries Via Electrolyte Salt Selection, Junzheng Chen; Kee Sung Han; Henderson, W.A.; Kah Chun Lau; Vijayakumar, M.; Dzwiniel, T.; Huilin Pan; Curtiss, L.A.; Jie Xiao; Mueller, K.T.; Yuyan Shao; Jun Liu, Advanced Energy Materials, 6, 1600160 (2016). 
49. Transition metal dichalcogenides  as highly active catalysts for carbon dioxide reduction, Mohammad Asadi, Kibum Kim, Cong Liu, Aditya Venkata Addepalli, Pedram Abbasi, Poya Yasaei, Patrick Phillips, Amirhossein Behranginia, José M. Cerrato, Richard Haasch, Peter Zapol, Bijandra Kumar, Robert F. Klie, Jeremiah Abiade, Larry A. Curtiss, Amin Salehi-Khojin, Science, 353, 467-470 (2016). DOI: 10.1126/science.aaf4767
50. The lightest organic radical cation for charge storage in redox flow batteries, J. H. Huang, B. F.Pan, W. T. Duan, X. L. Wei, R. S. Assary, L. Su, F. R. Brushett, L. Cheng, C. Liao, M. F. Ferrandon, W. Wang, Z. C. Zhang, A. K. Burrell, L. A. Curtiss, I. A. Shkrob, J. S. Moore, L. Zhang,  Scientific Reports, 6 Article Number: 32102 (2016). DOI: 10.1038/srep32102
51. Organometallic model complexes elucidate the active gallium species in alkane dehydrogenation catalysts based on ligand effects in Ga K-edge XANES, Andrew ​“Bean” Getsoian, Ujjal Das, Jeffrey Camacho-Bunquin, Guanghui Zhang, James R. Gallagher, Bo Hu, Singfoong Cheah, Joshua A. Schaidle, Daniel A. Ruddy, Jesse E. Hensley, Theodore R. Krause, Larry A. Curtiss, Jeffrey T. Miller, Adam S. Hock, Catal. Sci. Technol., 6, 6339-6353, (2016) DOI: 10.1039/C6CY00698A
52. A lithium-oxygen battery based on lithium superoxide,  J. Lu, Y. J. Lee, X. Luo, K. C. Lau, M. Asadi, H.-H. Wang, S. Brombosz, J. G. Wen, D. Zhai, Z. Chen, D. J. Miller, Y. S. Jeong, J.-B. Park, Z. Z. Fang, B. Kumar, A. Salehi-Khojin, Y.-K. Sun, L. A. Curtiss, K. Amine, Nature  2016, 529, 377. DOI: 10.1038/nature16484

2015

53. An atomistically informed mesoscale model for growth and coarsening during discharge in lithium-oxygen batteries, M. J. Welland, K. C. Lau, P. C. Redfern, L. Liang, D. Zhai, D. Wolf and L. A. Curtiss, J. Chem. Phys. 143, 224113 (2015)).
54. Migration of Single Iridium Atoms and Tri-iridium Clusters on MgO Surfaces: Aberration-Corrected STEM Imaging and Ab Initio Calculations,” C. W. Han, H. Iddir, A. Uzun, L. A. Curtiss, N. D. Browning, B. C. Gates, and V. Ortalan,  J. Phys. Chem. Lett., 6 (23), 4675–4679 (2015).
55. Highly Efficient Hydrogen Evolution Reaction Using Crystalline Layered Three-Dimensional Molybdenum Disulfides Grown on Graphene Film,  A. Behranginia ; M. Asadi ; C. Liu ; P. Yasaei ; B. Kumar ; P. Phillips ; T. Foroozan ; J. C. Waranius ; K. Kim ; J. Abiade ; R. F. Klie ; L. A. Curtiss ; A. Salehi-Khojin, Materials Chemistry, 28, 549 (2015).
56. Interfacial Effects on Lithium Superoxide Disproportionation in Li-O₂ Batteries, D. Zhai, K. C. Lau, H.-H. Wang, J. Wen, D. J. Miller, J. Lu, F. Kang, B. Li, W. Yang, J. Gao, E. Indacochea, L. A. Curtiss, and K. Amine  Nano Lett., 15 (2), 1041–1046  (2015).  DOI: 10.1021/nl503943z     
57. Selective propane dehydrogenation with single-site CoII on SiO₂ by a non-redox mechanism,  Bo Hua, Andrew ​“Bean” Getsoian, Neil M. Schweitzer,  Ujjal Das, HackSung Kim, Jens Niklas, Oleg Poluektov, Larry A. Curtiss, Peter C. Stair, Jeffrey T. Miller, Adam S. Hock, Journal of Catalysis, 322, 24-37 (2015). doi:10.1016/j.jcat.2014.10.018
58. Theoretical Exploration of Various Lithium Peroxide Crystal Structures in a Li-Air Battery, K. C. Lau, D. Qiu, X. Luo, J. Greeley, L. A. Curtiss, J. Lu, and K. Amine, Energies , 529-548 (2015). doi:10.3390/en8010529
59.  ​“A Mo₂C/Carbon Nanotube Composite Cathode for Lithium–Oxygen Batteries with High Energy Efficiency and Long Cycle Life,” W.-J. Kwak, K. C. Lau, C.-D. Shin, K. Amine, L. A. Curtiss, and Y.-K. Sun, ACS Nano, 9, 4129–4137 (2015), 10.1021/acsnano.5b00267
60. Study on the Catalytic Activity of Noble Metal Nanoparticles on Reduced Graphene Oxide for Oxygen Evolution Reactions in Lithium–Air Batteries, Y. S. Jeong,  J.-B. Park, H.-G. Jung, J. Kim, X. Luo, J. Lu, L. Curtiss, K. Amine, Y.-K. Sun, B. Scrosati, and Y. J. Lee, Nanoletters, 15, 4261–4268  (2015) 10.1021/nl504425h
61. An organophosphine oxide redox shuttle additive that delivers long-term overcharge protection for 4 V lithium-ion batteries,  J. H. Huang, N. Azimi, L. Cheng, I. A. Shkrob, Z. Xue, J. J. Zhang, N. L. D. Rago, L. A. Curtiss, K. Amine, Z. C. Zhang, J. Materials Chemistry A , 3 10710-10714  (2015) DOI: 10.1039/c5ta01326g
62. 1,4-Bis(trimethylsilyl)-2,5-dimethoxybenzene: a novel redox shuttle additive for overcharge protection in lithium-ion batteries that doubles as a mechanistic chemical probe, J. H. Huang, I. A. Shkrob, P. Q. Wang, L. Cheng, B. F. Pan, M. N. He, C. Liao, Z. C. Zhang, L. A. Curtiss, L. Zhang,   J. Materials Chemistry A 3 7332-7337 (2015) DOI: 10.1039/c5ta00899a
63. Thermodynamically Leveraged Tandem Catalysis for Ester RC(O)O-R ’ Bond Hydrogenolysis. Scope and Mechanism , T. L. Lohr, Z. Li, R. S. Assary, L. A. Curtiss, T. J. Marks, ACS Catalysis, 5, 3675-3679  (2015) 10.1021/acscatal.5b00950
64. Fluorinated Electrolytes for 5-V Li-Ion Chemistry: Probing Voltage Stability of Electrolytes with Electrochemical Floating Test, M. He, L. Hu, Z. Xue, C. C. Su, P. Redfern, L. A. Curtiss, B. Polzin, A. von Cresce, K. Xu, and Z. Zhang, Journal of The Electrochemical Society, 162 A1725-A1729 (2015) A1725
65. Carbon Dioxide Conversion to Methanol over Size-Selected Cu-4 Clusters at Low Pressures,  C. Liu, B. Yang, E. Tyo, S. Soenke, J. DeBartolo, B. von Issendorff, P. Zapol, S. Vajda, and L. A. Curtiss, J. Am. Chem. Soc. 137, 8676-8679 (2015).  DOI: 10.1021/jacs.5b03668 
66. Suppressing Manganese Dissolution from Lithium Manganese Oxide Spinel Cathodes with Single-Layer Graphene, L. Jaber-Ansari , K. P. Puntambekar , S. Kim , Muratahan Aykol , Langli Luo ​‚Jinsong Wu , Benjamin D. Myers , Hakim Iddir , John T. Russell , Spencer J. Saldaña , Rajan Kumar , Michael M. Thackeray , Larry A. Curtiss , Vinayak P. Dravid , Chris Wolverton , and Mark C. Hersam * Adv. Energy Mater. 2015, 5, 1500646 DOI: 10.1002/aenm.201500646
67. Interstitial and Interlayer Ion Diffusion Geometry Extraction in Graphitic Nanosphere Battery Materials, A. Gyulassy, A. Knoll, K. C. Lau, B. Wan, · P.-T. Bremer, · M. Papka · L. Curtiss · Valerio Pascucci  IEEE Transactions on Visualization and Computer Graphics 01/2015; DOI:10.1109/TVCG.2015.2467432
68. Understanding and mitigating some of the key factors that limit non-aqueous lithium-air battery performance, J. Lu, K. C. Lau, Y.-K. Sun, L. A. Curtiss and K. Amine, Journal of the Electrochemical Society, 162, A1-A8 (2015).
69. Catalytic Upgrading of Biomass-Derived Compounds via C-C Coupling Reactions: Computational and Experimental Studies of Furan and Acetaldehyde Reactions in HZSM-5, C. Liu, T. J.  Evans, L. Cheng, M. R Nimlos, C. Mukarakate, D. J. Robichaud, R. S. Assary, and L. A Curtiss, J. Physical Chemistry C, DOI: 10.1021/acs.jpcc.5b08141 (2015).
70. Water as promoter and catalyst in dioxygen electrochemistry at aqueous and organic electrified interfaces, J. S. Jirkovsk, R. Subbaraman, D. Strmcnik, K. L. Harrison, C. E. Diesendruck, R. Assary,  O. Frank , L. Kobr, G. K. H. Wiberg, B. Genorio, V. R. Stamenkovic, L. Curtiss, Jeffrey S. Moore, K. R. Zavadil, and N. M. Markovic, ACS Catalysis, 2015,  DOI: 10.1021/acscatal.5b01779
71. Carbocation Stability in H-ZSM5 at High Temperature, Glen A. Ferguson, Lei Cheng, Lintao Bu, Seonah Kim, David J. Robichaud, Mark R. Nimlos, Larry A. Curtiss, and Gregg T. Beckham, J. Phys. Chem. A, 2015, 119, 11397–11405 DOI 10.1021/acs.jpca.5b07025
72. Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening L. Cheng, R. S. Assary; X. H. Qu, A. Jain, S. P. Ong; N. N. Rajput; K. Persson, L. A. Curtiss, J. Physical Chemistry Letters, 6, 283-291 (2015) DOI: 10.1021/jz502319n
73. The Electrolyte Genome Project: A big data approach in battery materials discovery, X. Qu, A. Jain; N. N. Rajput, L. Cheng, Y. Zhang; S. P. Ong; M. Brafman, M. Brafman; E. Maginn; L. A. Curtiss, K. A. Persson, Computational Materials Science, 103, 56-67 (2015).
74. The unexpected discovery of the Mg(HMDS)(2)/MgCl2 complex as a magnesium electrolyte for rechargeable magnesium batteries, C. Liao, N. Sa; B. Key, A. K. Burrell, L. Cheng, L. A. Curtiss, J. T. Vaughey, J. J. Woo, L. B. Hu, P. F. Pan,Z. Z. Zhang, J. Materials Chemistry 3, 6082-6087  (2015) DOI: 10.1039/c5ta00118h
75. BF₃-promoted electrochemical properties of quinoxaline in propylene carbonate E. V.Carino, C. E. Diesendruck, J. S. Moore, L. A. Curtiss, R. S. Assary, F. R. Brushett, RSC Advances,  5, 18822-18831 (2015) DOI: 10.1039/c5ra00137d

2014

76. Rapid Ether and Alcohol C-O Bond Hydrogenolysis Catalyzed by Tandem High-Valent Metal Triflate plus Supported Pd Catalysis, Z. Li, R. S. Assary, A. C. Atesin, L. A. Curtiss, T. J. Marks,  J. Am. Chem. Soc., 136, 104-107 (2014). DOI: 10.1021/ja411546r  
77. Reaction Mechanism for Direct Propylene Epoxidation by Alumina-Supported Silver Aggregates: The Role of the Particle/Support Interface, L. Cheng, C. R. Yin, F. Mehmood, B. Liu, J. Greeley, S. Lee, B. Lee, S. Seifert, R. E. Winans, D. Teschner, R. Schlogl, S. Vajda, L. A. Curtiss, ACSCatalysis, 4, 32-39 (2014) DOI: 10.1021/cs4009368
78. Effect of the size-selective silver clusters on lithium peroxide morphology in lithium–oxygen batteries, J. Lu, L. Cheng, K. C. Lau, E. Tyo, X. Luo, J. Wen, Dean Miller, R. S. Assary, H.-H. Wang, P. Redfern, H. Wu, J.-B. Park, Y.-K. Sun, S. Vajda, K. Amine,  L. A. Curtiss, Nature Communications 5, 4895 (2014) doi:10.1038/ncomms5895
79. Computational studies of electrochemical CO₂ reduction on subnanometer transition metal clusters, C. Liu,   H. He,   P. Zapol and L. A. Curtiss, Phys. Chem. Chem. Phys., 2014, DOI:  10.1039/C4CP02690J  Published online 12 Aug 2014  (Invited article)
80. Investigation of the Redox Chemistry of Anthraquinone Derivatives Using Density Functional Theory, J. E. Bachman, L. A. Curtiss, and R. S. Assary, J. Phys. Chem.  A, Publication Date (Web): August 27, 2014,  DOI: 10.1021/jp5060777
81. Physical pulverization strategy to prepare highly active composite of CoOx and crushed graphite for lithium-oxygen battery”, Jun Ming, Won-Jin Kwak, Jin-Bum Park, Chang-Dae Shin, Jun Lu, Larry Curtiss, Khalil Amine, and Yang-Kook Sun, ChemPhysChem, 15, 2070-2076, 2014.
82.  Aprotic Electrolytes for Li-Air Batteries, K. C. Lau, R. S. Assary, and L. A. Curtiss, in Electrolytes for Lithium and Lithium Ion Batteries, Eds.T. Jow, K. Xu, O. Borodin, M. Ue, Springer, pp 445-463 (2014) (Invited Review Chapter)
83. Atomistic and First Principles -Computational Studies of Li-O2 Batteries, K. C. Lau, M. Chan, J. Greeley, L. A. Curtiss, in The Lithium Air Battery:Fundamentals Eds N. Imanishi, A. Luntz, P. G. Bruce, Springer (2014) (Invited Review Chapter)
84. Reduction Potential Prediction of Some Aromatic Nitrogen Containing Molecules, R. S. Assary, F. R. Brushett, and L. A. Curtiss, 2014, RSC Advances, 2014, 4, 57442-57451
85. Liquid Catholyte Molecules for Nonaqueous Redox Flow Batteries, J, H, Huang, L. Cheng; R. S. Assary, P. Q. Wang, Z. Xue, A. K. Burrell; L. A. Curtiss, L. Zhang, Advanced Energy Materials, 5, 1401782 (2014). DOI: 10.1002
86. Understanding Side Reactions in K–O2 Batteries for Improved Cycle Life X. Ren, K. C. Lau, M. Yu, X. Bi, E. Kreidler, L. A. Curtiss, and Y. Wu, ACS Appl. Mater. Interfaces,  6,  19299–19307 (2014)  DOI: 10.1021/am505351s
87. A combined experimental and computational study of the mechanismof fructose dehydration to 5-hydroxymethylfurfural indimethylsulfoxide using Amberlyst 70, PO₄³⁻/niobic acid, or sulfuric acid catalysts, J. Zhang, A. Das, R. S. Assary, Larry A. Curtiss, Eric Weitz,  Appl. Catal. B: Environ. (2014). 10.1016/j.apcatb.2014.10.056 
88. Molecular engineering towards stabilized interface: a novel electrolyte additive for high-performance Li-ion battery, L. Zhang, J. Huang, K. Youssef, P. Redfern, L. Curtiss, K. Amine, Z . Zhang, J. Electrochem. Soc 161, A2262. (2014) 
89. Implications of the Unpaired Spins in Li–O₂ Battery Chemistry and Electrochemistry: A Minireview, K. C. Lau, J. Lu, X. Luo, L. A. Curtiss, K. Amine, ChemPlusChem, ChemPlusChem 80 (2), 336-343 (2014)
90. Raman Evidence for Late Stage Disproportionation in a Li−O2 Battery, D. Zhai, H.-H. Wang, K. C. Lau, J. Gao, P. C. Redfern, F. Kang, B. Li, E. Indacochea, U. Das, H.-H. Sun, H.-J. Sun, Khalil Amine, and L. A. Curtiss, J. Phys. Chem. Lett. 5, 2705−2710 (2014) DOI: 10.1021/jz501323n 
91.  Molecular-Level Insights into the Reactivity of Siloxane-Based Electrolytes at a Lithium-Metal Anode, R. S. Assary,  J. Lu,  X. Y. Luo,  X. Y. Zhang,  Y. Ren Ren,  H. M. Wu, H. M. Albishri,  D. Abd El-Hady,  A. S. Al-Bogami,  L. A. Curtiss,  K. Amine,  ChemPhysChem 15 2077-2083 (2014)  DOI: 10.1002/cphc.201402130
92.  Investigation of Thermochemistry Associated with the Carbon−Carbon Coupling Reactions of Furan and Furfural Using Ab Initio Methods, Cong Liu, Rajeev S. Assary, and Larry A. Curtiss,  J. Phys. Chem. A, 118, 4392−4404  (2014) DOI: 10.1021/jp503702t
93. Toward a Molecular Understanding of Energetics in Li-S Batteries Using Nonaqueous Electrolytes: A High-Level Quantum Chemical Study, R. S. Assary, L. A. Curtiss,  J. S. Moore,  J. Phys. Chem. C, 118, 11545-11558  (2014) DOI: 10.1021/jp5015466
94. Propylene Hydrogenation and Propane Dehydrogenation by a Single-Site Zn2+ on Silica Catalyst, N. M. Schweitzer, B. Hu, U. Das, H. Kim, J. Greeley, L. A. Curtiss, P. C. Stair, J. T. Miller, and A. S. Hock, ACS Catal. 4, 1091−1098 (2014)  DOI: 10.1021/cs401116p 
95.  Investigation of the Decomposition Mechanism of Lithium Bis(oxalate)borate (LiBOB) Salt in the Electrolyte of an Aprotic Li-O2 Battery, K. C. Lau, J. Lu,  J. Low, D. Peng,  H. Wu, H. M. Albishri, D. Abd Al-Hady,  L. A. Curtiss, K. Amine,  Energy Technology, 2, 348-354 (2014) DOI: 10.1002/ente.201300164 (Invited article)
96. Structure and Stability of Lithium Superoxide Clusters and Relevance to Li−O2 Batteries, U. Das, K. C. Lau, P. C. Redfern, and L. A. Curtiss, J. Phys. Chem. Lett. 5, 813−819 (2014) DOI: 10.1021/jz500084e
97. Probing the evolution and morphology of hard carbon spheres, V. G. Pol, J. Wen, K. C. Lau, S. Callear, D. T. Bowron,  C.-K. Lin, S. A. Deshmukh, S. Sankaranarayanane, L. A. Curtiss, W. I.F. David,  D. J. Miller, M. M. Thackeray, 68, 104–111 (2014) DOI: 10.1016/j.carbon.2013.10.059
98.  Influence of Electronic Type Purity on the Lithiation of Single-Walled Carbon Nanotubes L. Jaber-Ansari, H. Iddir, L. A. Curtiss, and M. C. Hersam, ACSNano, 8, 2399–2409  (2014) DOI: 10.1021/nn405921t
99.  Effects of van der Waals density functional corrections on trends in furfural adsorption and hydrogenation on close-packed transition metal surfaces, B. Liu, L. Cheng, L. Curtiss, J. Greeley, Surface Science  622, 51–59 (2014)  DOI: 10.1016/j.susc.2013.12.001
100. Polymer supported organic catalysts for O-2 reduction in Li-O-2 batteries, W. Weng, C. J. Barile, P. Du, A. Abouimrane, R. S. Assary, A. A. Gewirth, L. A.  Curtiss, K. Amine, Electrochimica Acta, 119, 138-143 (2014). DOI: 10.1016/j.electacta.2013.12.027
101. Thermodynamics and reaction pathways of furfuryl alcohol oligomer formation, T. J. Kim, R. S. Assary, R. E. Pauls, C. L. Marshall, L. A. Curtiss, P. C. Stair, Catalysis Communications, 46,  (2014). DOI: 10.1016/j.catcom.2013.11.030

2013

102. Atomic-Level Modeling of Organic Electrolytes in Lithium-Ion Batteries, G. Ferguson, L. A. Curtiss,   Editors: G. Fitzgerald, N. Govind,  Applications of Molecular Modeling to Challenges in Clean Energy ACS Symposium Series   Vol. 1133   217-233   (2013) Invited Chapter 
103. Interactions of Dimethoxy Ethane with Li₂O₂ Clusters and Likely Decomposition Mechanisms for Li-O₂ Batteries,  R. S. Assary,  K. C. Lau, K. Amine,  Y. K. Sun, L. A. Curtiss, J. Phys. Chem. C 117, 8041-8049  (2013) DOI: 10.1021/jp400229n  
104.  Size-Dependent Subnanometer Pd Cluster (Pd₄, Pd₆, and Pd₁₇) Water Oxidation Electrocatalysis, G. Kwon, G. A. Ferguson, C. J. Heard, E. C. Tyo, C. R. Yin, J. DeBartolo,  S. Seifert, R. E. Winans, A. J. Kropf, J. Greeley, R. L. Johnston,  L. A. Curtiss,  M. J. Pellin, S. Vajda , ACS Nano  7, 5808-5817  (2013).  DOI: 10.1021/nn400772s   
105. Fluorinated electrolytes for 5 V lithium-ion battery chemistry, Z. C.  Zhang, L. B. Hu, H. M. Wu, W. Weng, M. Koh, P. C. Redfern, L. A. Curtiss, K. Amine, Energy and Environmental Science  6,   1806-1810  (2013)  DOI: 10.1039/c3ee24414h  
106.  Structure-activity relationships for propane oxidative dehydrogenation by anatase-supported vanadium oxide monomers and dimers,” L. Cheng, G. A. Ferguson, S. A. Zygmunt, L. A. Curtiss, J. Catalysis 302, 31-36  (2013).  DOI: 10.1016/j.jcat.2013.02.012
107.  Effects of solvent on the furfuryl alcohol polymerization reaction: UV Raman spectroscopy study  T. Kim, R. S. Assary, H. Kim, C. L. Marshall, D. J. Gosztola,  L. A. Curtiss, P. C. Stair, Catalysis Today 205, 60-66  (2013).  DOI: 10.1016/j.cattod.2012.09.033 
108. A Nanostructured Cathode Architecture for Low Charge Overpotential in  Lithium-Oxygen Batteries J. Lu,  Y. Lei, K. Chun Lau, X. Luo, P. Du, J. Wen, R. S. Assary, U. Das, D. Miller, J. W. Elam, H. M. Albishri, D. Abd El-Hady, Y.-K. Sun,  L. A. Curtiss, K. Amine, Nature Communications, 4, Article 2383 (2013). doi:10.1038/ncomms3383
109. Magnetism in Lithium–Oxygen Discharge Product J. Lu, H.-J. Jung, K. C. Lau, Z. Zhang, J. A. Schlueter, P. Du, R. S. Assary, J Greeley, G. A. Ferguson, H.-H. Wang, J. Hassoun, H. Iddir, J. Zhou, L. Zuin, Y. Hu, Y.-K. Sun, B. Scrosati, L. A. Curtiss, K. Amine, ChemSusChem, 6, 1288 (2013). doi: 10.1002/cssc.201300223.       
110. Compatibility of lithium salts with solvent of the non-aqueous electrolyte in Li-O-2 batteries, P. Du, J. Lu, K. C. Lau, X. Y. Luo,  J. Bareno, J (Bareno, X. Y. Zhang, Y. Ren, Z. C. Zhang, L. A. Curtiss, Y. K. Sun, K. Amine, Physical Chemistry Chemical Physics, 15, 5572-5581   (2013) DOI: 10.1039/c3cp50500f  
111. Evidence for lithium superoxide-like species in the discharge product of a Li-O-2 battery, Y. B/ Yang, D. Y Zhai, H. H. Wang, K. C. Lau, J. A. Schlueter, P. Du, D. J. Myers, Y. K. Sun, L. A. Curtiss, K. Amine, , Physical Chemistry Chemical Physics, 15,  3764-3771   (2013). DOI: 10.1039/c3cp00069a
112. The Effect of Oxygen Crossover on the Anode of a Li-O2 Battery using an Ether-Based Solvent: Insights from Experimental and Computational Studies , R. S Assary,  J. Lu, P. Du, X. Y. Luo, X. Y. Zhang,  Y. Ren, L. A. Curtiss, K. Amine,  ChemSusChem, 6, 51-55 (2013).  DOI: 10.1002/cssc.201200810 
113. Reaction Pathways and Energetics of Etheric C–O Bond Cleavage Catalyzed by Lanthanide Triflates, R. S. Assary, A. C. Atesin, Z. Li, L. A. Curtiss,  T. J. Marks  ACS Catal., 3, 1908–1914 (2013) DOI: 10.1021/cs400483q
114. Exploring Meerwein-Ponndorf-Verley Reduction Chemistry for Biomass Catalysis using a First-Principles Approach, R. S. Assary , L. A Curtiss , and J. A. Dumesic, ACS Catal., (2013) DOI: 10.1021/cs400479m
115. Asymmetric Form of Redox Shuttle Based on 1,4-Di-tert-butyl-2,5-dimethoxybenzene, W. Weng, Y. T. Tao, Z. Zhengcheng,  Paul C. Redfern,  L. A. Curtiss,  K. Amine J. Electrochem. Soc. 2013 160, A1711-A1715 (2013) doi: 10.1149/2.044310jes
116. Disproportionation in Li–O2 Batteries Based on a Large Surface Area Carbon Cathode, D. Zhai, H.-H. Wang , J. Yang , K. C. Lau , K. Li, K. Amine, and L.A. Curtiss, J. Am. Chem. Soc., 135 (41), 15364–15372  (Oct, 2013). DOI: 10.1021/ja403199d 
117. Computational Studies of Structure and Catalytic Activity of Vanadia for Propane Oxidative Dehydrogenation,  L. Cheng and L. A. Curtiss Book Editor(s): J. J. BravoSuarez, M. K. Kidder, V. Schwartz,  Novel Materials for Catalysis and Fuels Processing, Book Series: ACS Symposium Series   Volume: 1132   Pages: 71-82   (2013). Invited Chapter
118. Exploring Meerwein-Ponndorf-Verley Reduction Chemistry for Biomass Catalysis Using a First-Principles Approach, R. S. Assary, L. A. Curtiss, J. A.  Dumesic, ACSCatalysis, 3, 2694-2704 (Dec. 2013) DOI: 10.1021/cs400479m

2012

119. Photocatalytic Two-Electron Reduction of CO2 on Anatase (101) Surfaces, H. He, P. Zapol, L. A. Curtiss, Energy and Environment, 5, 6196-6205  (2012).
120. Structure-specific reactivity of alumina supported monomeric vanadium oxide species, H. Kim, G. Ferguson, L. Cheng, S. Zygmunt, P.  Stair, L. Curtiss, J. Phys. Chem. C, Volume: 116, 2927-2932   (2012).
121. Self consistent tight binding model for dissociable water, Y. Lin,  A. Wynveen,  J. W. Halley, L. A. Curtiss, and P. C. Redfern, J. Chem. Phys. 136, 174507 (2012).
122. Molecular engineering towards safer lithium-ion batteries: a highly stable and compatible redox shuttle for overcharge protection, L. Zhang, Z. C. Zhang, P. C. Redfern, L. A. Curtiss, and K. Amine,  Energy & Environmental Science 5, 8204-8207 (2012).
123. Experimental and theoretical studies of the acid-catalyzed conversion of furfuryl alcohol to levulinic acid in aqueous solution, G. M. G. Maldonado, R. S. Assary, J. Dumesic, and L. A. Curtiss,  Energy & Environmental Science 5, 6981-6989 (2012).
124. Theoretical studies for the formation of gamma-valero-lactone from levulinic acid and formic acid by homogeneous catalysis, R. S. Assary and L. A. Curtiss,  Chemical Physics Letters 541, 21-26 (2012).
125. Metalloenzyme-like catalyzed isomerizations of sugars by Lewis acid zeolites, R. Bermejo-Deval, R. S. Assary, E. Nikolla, M. Moliner, Y. Roman-Leshkov, S. J. Hwang, A. Palsdottir, D. Silverman, R. F. Lobo, L. A. Curtiss, and M. E. Davis,  Proceedings of the National Academy of Sciences of the United States of America 109 (25), 9727-9732 (2012).
126. Solvent Oligomerization during SEI Formation on Model Systems for Li-Ion Battery Anodes, H. Tavassol, J. W. Buthker, G. A. Ferguson, L. A. Curtiss, and A. A. Gewirth,  Journal of the Electrochemical Society 159 (6), A730-A738 (2012)
127. Exploring Computational Design of Size-Specific Subnanometer Clusters Catalysts, G. A. Ferguson, F. Mehmood, R. B. Rankin, J. P. Greeley, S. Vajda, and L. A. Curtiss,  Topics in Catalysis 55 (5-6), 353-365 (2012).
128. Methane bond activation by Pt and Pd subnanometer clusters supported on graphene and carbon nanotubes, J. Russell, P. Zapol, P. Kral, and L. A. Curtiss,  Chemical Physics Letters 536, 9-13 (2012).
129. Studies of the Raman spectra of cyclic and acyclic molecules: Combination and prediction spectrum methods, T. Kim, R. S. Assary, C. L. Marshall, D. J. Gosztola, L. A. Curtiss, and P. C. Stair,  Chemical Physics Letters 531, 210-215 (2012).
130. Comparison of Sugar Molecule Decomposition through Glucose and Fructose: A High-Level Quantum Chemical Study, R. S. Assary and L. A. Curtiss,  Energy & Fuels 26 (2), 1344-1352 (2012).
131. Smart Polymeric Cathode Material with Intrinsic Overcharge Protection Based on a 2,5-Di-tert-butyl- 1,4-dimethoxybenzene Core Structure Advanced Functional Materials Wei Weng, Zhengcheng Zhang, Ali Abouimrane, Paul C. Redfern, Larry A. Curtiss and Khalil Amine Advanced Functional Materials (June, 2012), DOI: 10.1002/ aenm.201200037
132. Synthesis, Characterization, and Structural Modeling of High-Capacity, Dual Functioning MnO2 Electrode/Electrocatalysts for Li-O2 Cells Advanced Energy Materials Lynn Trahey, Naba K. Karan, Maria K. Y. Chan, Jun Lu, Yang Ren, Jeffrey Greeley, Mahalingam Balasubramanian, Anthony K. Burrell, Larry A. Curtiss and Michael M. Thackery Advanced Energy Materials 30 JUL 2012, DOI: 10.1002/ adfm.201200458
133. Atomic-Scale Study of Ambient-Pressure Redox-Induced Changes for an Oxide-Supported Submonolayer Catalyst: VOx/α-TiO2(110) Zhenxing Feng, Lei Cheng, Chang-Yong Kim, Jeffrey W. Elam, Zhan Zhang, Larry A. Curtiss, Peter Zapol, and Michael J. Bedzyk Journal of Physical Chemistry Letters, pp 2845–2850 September 14, 2012 10.1021/jz3011546
134. The Electronic Structure of Lithium Peroxide Clusters and Relevance to Lithium-Air Batteries Kah Chun Lau, Rajeev S. Assary, Paul C. Redfern, Jeffrey P. Greeley, and Larry A Curtiss Journal of Physical Chemistry C (September, 2012)  DOI: 10.1021/jp306024f
135. Theoretical Studies of UNCD Properties, S. Adiga, P. Zapol, and L. A. Curtiss, in Ultrananocrystalline Diamond, 2^nd Edition, O. Shenderova and D. M. Gruen, Eds, Chapter 3 pp 85-102, Elsevier (2012).
136. Trends in methanol decomposition on transition metal alloy clusters from scaling and Bronsted-Evans-Polanyi relationships, F. Mehmood, R. B. Rankin, J. Greeley Physical Chemistry Chemical Physics  14, 8644-8652   (2012).
137. “Acid-catalyzed conversion of furfuryl alcohol to ethyl levulinate in liquid ethanol,” Gretchen M. González Maldonado, Rajeev S. Assary, James A. Dumesic and Larry A. Curtiss Energy Environ. Sci., 2012, 5, 8990-8997
138. Thermochemistry and reaction barriers for the formation of Levoglucosenone from Cellulose, R. S. Assary, L. A. Curtiss, ChemCatChem, 4,   200-205 (2012)  (Journal Cover)
139. Vibrational Properties of Levulinic Acid and Furan Derivative: Raman Spectroscopy and Theoretical Calculations, T. J. Kim, R. Assary, L. A. Curtiss, C. L. Marshall, P. C. Stair, J. Raman Spectroscopy, 42, 2069-2076 (2012)

2011

140. Improved synthesis of a highly fluorinated boronic ester as dual functional additive for lithium-ion batteries,  W. Weng; Z. Zhang, J.  A  Schlueter; P. C. Redfern; L.  A. Curtiss; K.  Amine, J. Power Sources, 196, 2171-2178 (2011).
141. Fused ring and linking groups effect on overcharge protection for lithium-ion batteries, W. Weng; Z. Zhang, P. C Redfern, L. A. Curtiss; K. Amine, J. Power Sources, 196, 1530 (2011).
142. Effect of Al and B substitution on the electron structure and thermoelectric properties of Silicon Carbide nanoparticles, P. C Redfern, D. M. Gruen, L. A. Curtiss P. Bruna, Routbort and D. Singh, Nanoscience and Nanotechnology Letters, 3, 114 (2011)
143. Theoretical Study of 1,2-Hydride Shift Associated with the Isomerization of Glyceraldehyde to Dihydroxy Acetone by Lewis Acid Active Site Models, R. S. Assary, L. A. Curtiss, J. Phys. Chem. A 115, 8754 (2011).
144. Computational Studies of Polysiloxanes: Oxidation Potentials and Decomposition Reactions, R. S. Assary, L. A. Curtiss, P. C. Redfern, Z. Zhang, K. Amine, J. Phys. Chem. C 115, 12216 (2011).
145. Carbon nanotunnels form from single-walled carbon nanotubes interacting with a diamond (100)-(2times1) surface,  D. A. Horner, M. Sternberg, P. Zapol, L. A. Curtiss, Diamond and Related Materials, 20 1103-1109 (2011).
146. Mechanistic Insights into the Decomposition of Fructose to Hydroxy Methyl Furfural in Neutral and Acidic Environments Using High-Level Quantum Chemical Methods R. S. Assary, P. C. Redfern, J. Greeley, and L. A. Curtiss, J. Phys. Chem. B, 115 4349 (2011).
147. Acid-Catalyzed Furfuryl Alcohol Polymerization: Characterizations of Molecular Structure and Thermodynamic Properties,  T. Kim, R. S. Assary, C. L. Marshall, D. J. Gosztola, L. A. Curtiss and P. C. Stair  ChemCatChem 3, 1451 (2011).
148. Gn-Theory, L. A. Curtiss, P. C. Redfern, K. Raghavachari,  WIREs Computational Molecular Science, WIREs Computational Molecular Science, 1, 810-825 (2011),  invited review.
149. Bronsted-Evans-Polyani Relationships for C-C Bond Breaking Reactions in Thiamine-catalyzed Decarbvoxylation of 2-Keto Acids Using Density Functional Theory, R. S. Assary, L. J. Broadbelt, L. A. Curtiss, J. Molecular Modeling, March 2011 published online DOI: 10.1007/s00894-011-1062-z.
150. Adsorption and Diffusion of Fructose in Zeolite HZSM-5: Selection of Models and Methods for Computational Studies, L. Cheng, L. A. Curtiss, R. S. Assary, J. Greeley, J. Sauer, T. Kerber, J. Phys. Chem. C, 115, 21785-21790  (2011)
151. Density functional investigation of the thermodynamic stability of lithium oxide bulk crystalline structures as a function of oxygen pressure, K. C. Lau, J. Greeley, and L. A. Curtiss, J. Phys. Chem. C, 115, 23625-23633   (2011).  
152. Increased Stability towards Oxygen Reduction Products for Lithium-Air Batteries with Polyether Silane-based Electrolytes, Z. Zhengcheng,Jun Lu, R. S. Assary, P. Du, H. Wang, Y.-K Sun, Y. Qin_, K. C. Lau, J. Greeley, P. C.Redfern, H. Iddir, L. A. Curtiss, and K. Amine, J. Phys. Chem. C, 115, 25535-25542  (2011).

2010

153. Increased Silver Activity for Direct Propylene Epoxidation via Subnanometer Size Effects, Y. Lei, F. Mehmood, S. Lee, J. P. Greeley, B. Lee, S. Seifert, R. E. Winans, J. W. Elam, R. J. Meyer, P. C. Redfern, D. Teschner, R. Schlögl, M. J. Pellin, L. A. Curtiss, and S. Vajda,  Science 328, 224-228 (2010),
154.  Oxidative Decomposition of Methanol on Subnanometer Palladium Clusters: The Effect of Catalyst Size and Support Composition, S. Lee, B. Lee, F. Mehmood, S. Seifert, J. A. Libera, J. W. Elam, J. Greeley, P. Zapol, L. A. Curtiss, M. J. Pellin,  P. C. Stair, R. E. Winans, and S. Vajda  J. Phys. Chem. C 114, 10342–10348 (2010).
155. Atomic Layer Deposition of Nanoporous Biomaterials, R. J. Narayan, S. P. Adiga, M. J. Pellin, L. A. Curtiss, S. Stafslien, B. Chisholm,  N. Monteiro-Riviere, R. L. Brigmon, J. W. Elam, Materials Today, 13, 60 (2010).
156. Computational Studies of the Thermochemistry for Conversion of Glucose to Levulinic Acid, R. S. Assary, P. C. Redfern, J. R. Hammond, J. Greeley, L. A. Curtiss, J. Phys. Chem. B  114, 9002 (2010).
157. Predicted Thermochemistry for Chemical Conversions of 5-hydroxymethylfurfural, R. S. Assary, P. C. Redfern, J. R. Hammond, J. Greeley, L. A. Curtiss, Chem. Phys. Lett., 497, 123 (2010).
158. Assessment of Gaussian-4 Theory for Energy Barriers, L. A. Curtiss, P. C. Redfern, K. Raghavachari, Chem. Phys. Lett. 499 168 (2010).
159. Atomic layer deposition-based functionalization of materials for medical and environmental health applications, R. J. Narayan, S. P. Adiga, M. J. Pellin, L. A. Curtiss, A. J. Hryn,  S. Stafslien, B. Chisholm,  C.-C Shih, C.-M. Shih, S-.-J. Lin, Y.-Y. Su, C.-M. Jin, Chunming, J.-P. Zhang, N. Monteiro-Riviere, J. W. Elam, Philosophical Transactions of the Royal Society A – Mathematical Physical and Engineering Sciences, 368, 2033 (2010).
160. Understanding the redox shuttle stability of 3,5 di-tert-butyl-1,2-dimethoxybenzene for overcharge protection of lithium-ion batteries, Z. C. Zhang, L. Zhang, J.  A  Schlueter; P. C. Redfern; L.  A. Curtiss; K.  Amine, J. Power Sources, J. Power Sources, 195, 4957 (2010).
161. Tiny Trimer, Big Results,  L.A. Curtiss, J. E. Greeley and S. Vajda The Chemical Engineer 829/830, 46-48 (2010)  (published bimonthly by the Institution of Chemical Engineers, London, United Kingdom)
162.  A Theoretical Study of CO₂ Anions on Anatase (101) Surface, H. He, P. Zapol, L. A.. Curtiss, J. Phys. Chem. C, 114, 21474-21481 (2010).
163. Li Ion Diffusion Mechanisms in Bulk Monoclinic Li₂CO₃ Crystals from Density Functional Studies, H. Iddir and L. A, Curtiss, J. Phys. Chem. C, 114 20903-20906.  (2010) (invited paper for Mark Ratner Festschrift)
164. Comparative Density Functional Study of Methanol Decomposition on Cu₄ and Co₄ Clusters, F. Mehmood, J. Greeley, P. Zapol, L. A. Curtiss, J. Phys. Chem. C, 114, 14458-14466 (2010). (invited paper for Michael Wasielewski Festschrift)

2009

165. Molecular Dynamics Simulations of Nanodiamond Graphitization, S. Adiga, L. A. Curtiss, D. M. Gruen, Book Chapter in Nanodiamonds: Applications in Biology and Nanoscale Medicine, Ed. D. Ho, Springer,  2009, pp 35-54.
166. Catalytic Fe-xN Sites in Carbon Nanotubes, A. Titov, P. Zapol, P. Kral, D.-J. Liu, H. Iddir, K. Baishya,  L. A. Curtiss, J. Phys Chem. C, 113, 21629 (Dec. 2009),
167. Density Functional Studies of Methanol Decomposition on Subnanometer Pd Clusters, F. Mehmood, J. Greeley, and L. A. Curtiss, J. Phys. Chem. C, 113 21789 (Dec. 2009).
168. Subnanometer Platinum Clusters: Highly Active and Selective Catalysts for Oxidative Dehydrogenation of Propane, S. Vajda, M. J. Pellin, J. P. Greeley, C. L. Marshall, L. A. Curtiss, G. A. Ballentine, J. W. Elam, S. Catillon-Mucherie, P. C. Redfern, F. Mehmood,and Peter Zapol, Nature Materials,  8, 213 (2009).
169. Investigation of G4 Theory for Transition Metal Thermochemistry, N. J. Mayhall, K. Raghavachari, P. C. Redfern, L. A. Curtiss, and V. Rassolov, Journal of Physical Chemistry A, 113,  5170 (2009).
170. Nanoporous membranes for medical and biological applications, S. P. Adiga, C. Jin, L. A. Curtiss and R. J. Narayan, Advanced Review article in Wiley Interdisciplinary Reviews: Nanomedicine, online.
171. Monomeric Vanadium Oxide on a Theta-Al₂O₃ Support: A Combined Experimental/Theoretical Study, J. Phys. Chem. 113, 8836 (2009) .
172. Effect of boron substitution on the electronic structure of nanographene and its relevance to the thermoelectric transport properties in nanocarbon ensembles,  P. C. Redfern, D. M Gruen, L. A. Curtiss Chem. Phys. Lett.  471,  264  (2009).

2008

173.  Toward accurate thermochemical models for transition metals: G3Large basis sets for atoms Sc-Zn, N. J. Mayhall, K. Raghavachari, P. C. Redfern, L. A. Curtiss, and V. Rassolov, Journal of Chemical Physics 128, 144122  (2008)
174. Nanoporous materials for biomedical devices,  S. P. Adiga, L. A. Curtiss J. W. Elam, M. J. Pellin, C. C. Shih, C. M. Shih, S. J. Lin, Y. Y. Su, S. A. Gittard, J. Zhang, R. Narayan,  JOM  60, I26 (2008).

2007

175. Organic Molecule Adsorption on TiO2 Nanoparticles: A Review of Computational Studies of Surface Interaction, P. Zapol and L. Curtiss, Journal of Computational and Theoretical Nanoscience, 4, 222 (2007).
176. Novel, Uniform Nanostructured Catalytic Membranes, P. C. Stair, C. Marshall, G. Xiong, H. Feng, M. J. Pellin, J. W. Elam, L. Curtiss, L. Iton, H. Kung, M. Kung, H.-H. Wang, Topics in Catalysis  39, 181 (2006).
177. On Transport Properties of n-type Ultrananocrystalline Diamond, I. Beloborodov, P. Zapol, D. M. Gruen, and L. A. Curtiss, Phys. Rev. B, 74, 235434 (2006).
178. Gaussian-4 Theory, L. A. Curtiss, P. Redfern, and K. Raghavachari, J. Chem. Phys., 126, 084108 (2007).
179. Structure and morphology of hydroxylated amorphous alumina surfaces, S. P. Adiga, P. Zapol P, and L. A. Curtiss, J. Phys. Chem. C 111 7422 (2007).
180.  Self-consistent tight binding molecular dynamics study of TiO₂ nanoclusters in water,  S. Erdin, Y. Lin, J. W. Halley, P. Zapol, P. Redfern, and L. A. Curtiss, J. Electroanal Chem. 607 147 (2007).
181. Quantum Chemical Study of TiO2/Dopamine-DNA  Triads, M. Vega-Arroyo, P. R. LeBreton, P. Zapol, L. A. Curtiss, and T. Rajh, Chem. Phys. 339 164 (2007).
182.  Gaussian-4 Theory using Reduced Perturbation Orders, L. A. Curtiss, P. Redfern, and K. Raghavachari, Journal of  Chemical Physics, 127, 124105 (2007). [(Also appeared in the Virtual Journal of Nanoscale Science & Technology).]
183. Modeling the preferred shape, orientation, and aspect ratio of gold nanorods, A. S. Barnard and L. A. Curtiss, J. Mat. Chem. 17, 3315 (2007).
184. Quantum Chemical Studies of Li Ion Hopping Mechanism in Polymer Electrolytes, Larry Curtiss, Paul Redfern and Teobald Kupka, Quantum Chemical Studies of Li Ion Hopping Mechanism in Polymer Electrolytes, ECS Transactions, 3 (35) 163-167 (2007).
185. Increased Reactivity of Single Wall Carbon Nanotubes at Carbon Ad-Dimer Defect Sites, D. A. Horner, P. C. Redfern, M. Sternberg, P. Zapol, and L. A. Curtiss,  Chemical Physics Letters, 450 71 (2007).
186. In situ study of oxygen-induced surface phases on Cu(001), H. Iddir, D.  Fong, G. Zhou, P. Zapol, P. H. Fuoss, L. A. Curtiss, and J. A. Eastman, Physical Review B 76 241404 (2007).

2006

187. Quantum Chemical Study of Mechanisms for Oxidative Dehydrogenation of Propane on Vanadium Oxide, P. C. Redfern, P. Zapol, M. Sternberg, S. P. Adiga, S. A. Zygmunt, and L. A. Curtiss,  Journal of Physical Chemistry, B 110 8363 (2006).
188.  Predicting the Shape and Structure of Face Centered Cubic Gold Nanocrystals <3nm, A. S. Barnard and L. A. Curtiss, ChemPhysChem 7, 1544 (2006).
189. Carbon Ad-dimer defects in carbon nanotubes, M. Sternberg, L. A. Curtiss, D. M. Gruen, G. Kedziora, D. A. Horner, P. C. Redfern, and P. Zapol ,  Phys. Rev. Lett. 96,  075506 (2006).
190. Atomistic simulations of amorphous alumina surfaces, S. P. Adiga, P. Zapol, L. A. Curtiss, Phys. Rev. B 74 064204 (2006).
191. Theoretical Studies of UNCD Synthesis and Properties, P. Zapol, M. Sternberg, and L. A. Curtiss, Invited Chapter for Ultra-Nanocrystalline Diamond: Synthesis, Properties, and Applications, Edited by D. M. Gruen and O. Shenderova, William Andrew Publishing. (2006).
192. Atomistic simulations of nanoporous anodic alumina surfaces, S. P. Adiga, P. Zapol, L. A. Curtiss, Mater. Res. Soc. Symp. Proc. Vol. 900E  0900-O12-17.1 (2006).

2005

193. Theoretical Studies of CN and C₂ Addition to a (100)-(2x1) Diamond Surface:  Nanocrystalline Diamond Growth Mechanisms (Invited) M. Sternberg, D. A. Horner, P. C. Redfern, P. Zapol, L. A. Curtiss,  Journal of Computational and Theoretical Nanoscience 2 1-7 (2005).
194. Modeling the Morphology and Phase Stability of TiO2 Nanocrystals in Water  A. Barnard, P. Zapol, L. Curtiss, Journal of Chemical Theory and Computation, 1 107-116 (2005).
195. Shaping Nanoscale Architecture through Surface Chemistry Z. V. Saponjic, N.M. Dimitrijevic, D. M. Tiede, A. Goshe, X. Zuo, L. X. Chen, A. S. Barnard, P. Zapol, L. A. Curtiss, T. Rajh, Advanced Materials, 17 965-971 (2005).
196. C₂ Adsorption on the (100) diamond surface: cluster and periodic calculations cluster M. Sternberg, P. Zapol, and L. A. Curtiss Molecular Physics, 103 1017-1025 (2005).
197. Mechanisms of Lithium Ion Transport in Amorphous Polyethylene Oxide, Y. Duan, J. W. Halley, L. Curtiss, P. Redfern, Journal of  Chemical Physics, 122 54702 (2005)
198. Anatase and Rutile Surfaces with Adsorbates Representative of Acidic and Basic Conditions, A. S. Barnard, P. Zapol, L. A. Curtiss Surface Science, 58, 173 (2005).
199. Density functional study of the TiO₂-dopamine complex, M. Vega-Arroyo, P. R. LeBreton, T. Rajh, P. Zapol, L. Curtiss Chem. Phys. Lett. 406  306-311  (2005).
200. Effect Of Atomic Layer Deposition Coatings On The Surface Structure Of Anodic Aluminum Oxide Membranes, G. Xiong, J. W. Elam, H. Feng, C. Y. Han, H. H. Wang, L. E. Iton,  L. A. Curtiss, M. J. Pellin, H. Kung, M. Kung, P. C. Stair, Journal of Physical Chemistry, 109 14059 (2005).
201. Mesoporous Catalytic Membranes: Synthetic Control Of Pore Size And Wall Composition, M. J. Pellin, P. C. Stair, G. Xiong, J. W. Elam, J. Birrell, L. Curtiss, S. M. George, C. Y. Han, L. Iton, H. Kung, M. Kung, H. H. Wang, Catalysis Letters, 102 127 (2005).
202. Prediction of TiO₂ Nanoparticle Phase and Shape Transitions Controlled by Surface Chemistry, A. S. Barnard and L. A. Curtiss, Nanoletters, 5 1261 (2005).
203. G2, G3, and Associated Quantum Chemical Models for Accurate Theoretical Thermochemistry K. Raghavachari and L. A. Curtiss Invited Chapter for Theory and Applications of Computational Chemistry: The First 40 Years, Ed. By C. Dykstra, G. Frenking, K. Kim, G. Scusceria (Elsevier, 2005). 
204. Quantum Chemical Studies of Growth Mechanisms of ultrananocrystalline Diamond (Invited)L. A. Curtiss, P. Zapol, M. Sternberg, P. C. Redfern, D. A. Horner, D. M. Gruen Synthesis, Properties, and Applications of Ultrananocrystalline Diamond, Proceedings of the NATO Workshop on UltraNanoCrystalline Diamond, St. Petersburg, Russia, Jun. 7-10, 2004 pages 39-47.
205. Excited State Dynamics and Structures of Functionalized Phthalocyanines. 1. Self-Regulated Assembly of Zinc Helicenocyanine,  L. X. Chen, G. B. Shaw, D. M. Tiede, X. B. Zuo, P. Zapol, P. C. Redfern, T. Sooksimuang, and B. K. Mandal, Journal of Physical Chemistry B109 16598 (2005).
206.  Computational Nano-morphology: Modeling Shape As Well As Size, A. S. Barnard and L. A. Curtiss, Reviews On Advanced Materials Science 10, 105 (2005).
207. Multi-scale Modeling of Titanium Dioxide: Controlling Shape with Surface Chemistry, A. Barnard, Z. Saponjic, D. Tiede, T. Rajh, and L. Curtiss, Reviews On Advanced Materials Science 10, 21 (2005).
208. Assessment of Gaussian-3 and Density Functional Theories on the G3/05 Test Set of Experimental Energies, L. A. Curtiss, P. C. Redfern, K. Raghavachari, Journal of  Chemical Physics, 123 124107 (2005).
209. Equilibrium Morphology of FCC Gold Nanoparticles >3 nm and the Shape Changes Induced by Temperature, A. S. Barnard, X.-M. Lin, and L. A. Curtiss, Journal of Physical Chemistry, B109, 24465 (2005).

2004

210. Reduction Mechanisms of Ethylene, Propylene, and Vinylethylene Carbonates:  A Quantum Chemical Study J. M. Vollmer, L. A. Curtiss, D. R. Vissers, K. Amine J. Electrochem. Soc. 151 (1), A178-A183 (2004).
211.  Charge Transfer Across the Nanocrystalline-DNA Interface: Probing DNA Recognition T. Rajh, Z. Saponjic, J. Liu, N. M. Dimitrijevic, N. F. Scherer, M. Vega-Arroyo, P. Zapol, L. A. Curtiss, M. C. Thurnauer NanoLetters 4 1017 (2004).
212. Molecular dynamics study of nanocomposite polymer electrolyte based on poly(ethylene oxide)/LiBF4.”  O. Borodin, G. D. Smith, R. Bandyopadhyaya, P. Redfern, L. A. Curtiss  Modelling And Simulation In Materials Science And Engineering 12 (3): S73-S89 (2004)
213. P. Zapol, L. A. Curtiss, H. Tamura, M. S. Gordon, ​“Theoretical Studies of Growth Reactions on Diamond Surfaces” Chapter 7 of Computational Materials Chemistry:  Methods and Applications, (Kluwer Academic Publishers, Dordrecht, 2004).
214. S. A. Zygmunt and L. A. Curtiss, Quantum-Chemical Studies of Molecular Reactivity in Nanoporous Materials, Chapter 5 of Computational Materials Chemistry:  Methods and Applications, (Kluwer Academic Publishers, Dordrecht, 2004).
215. L. A. Curtiss and M. S. Gordon, Computational Materials Chemistry:  Methods and Applications, (Kluwer Academic Publishers, Dordrecht, 2004).

2003

216. Computational Studies of Catechol and Water Interactions with Titanium Oxide Nanoparticles, P. C. Redfern, P. Zapol, L. A. Curtiss, T. Rajh, M. Thurnauer, J. Phys. Chem. 107, 11419-11427 (2003)
217. Theoretical Study of the Ionization Potential of Thymine Effect of Adding Conjugated Functional Groups, M. Vega-Arroyo, P. R. LeBreton, T. Rajh, P. Zapol, L. Curtiss Chem. Phys. Lett. 380  54-62  (2003).
218. Towards Room Temperature Performance for Lithium-Polymer Batteries, J. B. Kerr, G. Liu, L. A. Curtiss, P. C. Redfern Electrochimica Acta, 48 2305-2309 (2003).
219.  Heats of Formation of Alkali Metal and Alkaline Earth Metal Oxides and Hydroxides:  Surprisingly Demanding Targets for High Level Ab Initio Procedures M. B. Sullivan, M. A. Iron, P. C. Redfern, J. M. L. Martin, L. A. Curtiss, L. Radom, J. Phys. Chem. A 107 , 5617-5630 (2003).
220. Prediction of Reduction Potentials with Quantum Chemical Methods, J. M. Vollmer, L. A. Curtiss, C.-H. Chen, D. R. Vissers, K Proc. Electrochemical Society (2003), Volume Date 2001, 2001-21 (Batteries and Cupercapacitors), 389-394
221. Carbon Dimers on the Diamond (100) Surface: Growth and Nucleation, M. Sternberg, P. Zapol, L. A. Curtiss, Phys. Rev. B 68, 205330 (2003).

2002

222. Assessment of Parametrized Core-Correlation Schemes in Gaussian-3 Theory,  P. C. Redfern, L. A. Curtiss, and K. Raghavachari, Molecular Physics,  100, 783, 100 (2002).
223. Tight Binding Molecular Dynamics Simulation of Impurities in Ultra-nancrystalline Diamond Grain Boundaries. P. Zapol, M. Sternberg, L. A. Curtiss, T. Frauenheim, and D. M. Gruen, Physical Review B: Condensed Matter and Materials Physics  65, 045403/1-045403/11 (2002).
224. Quantum Chemical Methods for accurate Theoretical Thermochemistry. K. Raghavchari and L. A. Curtiss,  Quantum-Mechanical Prediction of Thermochemical Data: Understanding Chemical Reactivity, Jerzy Cioslowski, Ed. (2001),  Vol. 22  pages 67-98.
225. Gaussian-3X (G3X) theory using coupled cluster and Brueckner energies.    L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, Chemical Physics Letters  359 390 (2002).
226. Quantum Chemical Studies of Li⁺ Cation Binding to Polylalkyloxides, P. C. Redferen and L. A. Curtiss  Journal of Power Sources 110(2),  401-405  (2002).
227. Lyotropic Liquid-Crystalline Gel Formation in a Room-Temperature Ionic Liquid.    M. A. Firestone, J. A. Dzielawa, P. Zapol, L. A. Curtiss, S. Seifert, M. L. Dietz,  Langmuir  18(20)  7258-7260 (2002). 
228. Gaussian-3 and related methods for accurate thermochemistry. L. A. Curtiss and K. Raghavachari, Theor. Chem. Acc. 108 61-70 (2002).
229. “Lithium-Benzene Sandwich Compounds:  A Quantum Chemical Study,” J. M. Vollmer, A. Kandalam, L. A. Curtiss, J. Phys. Chem. A 106, 9533-9537 (2002)

2001

230.  Gaussian-3x (G3X) Theory: Use of Improved Geometries, Zero-Point Energies, and Hartree-Fock Basis Sets, L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, J. Chem. Phys., 114, 108-117. (2001).
231. On Comparisons of Experimental Thermochemical Data with G3 Theory, L. A. Curtiss, K. Raghavachari, P. C. Redfern, G. S. Kedziora, and J. A. Pople, Journal of Physical Chemistry A 105, 227-228 (2001).
232. Protonation of an H₂O Dimer by a Zeolite Bronsted Acid Site, S. A. Zygmunt, L. A. Curtiss, and L. E. Iton, Journal of Physical Chemistry„ B  105,  3034-3038 (2001).
233. Structure of the ambient temperature alkali metal molten salt AlCl₃/LiSCN. Y.-C. Lee, D. L. Price, L. A. Curtiss, M. A. Ratner, and D. Shriver, Journal of Chemical Physics 114 4591 (2001).
234. Reducing Radicals in Nitrate Solutions. The NO₃^-2 System Revisted, A. R. Cook, N. Dimitrijevic, B. W. Dreyfuss, D. Meisel, L. A. Curtiss, Journal of Physical Chemistry, A 105, 3658 (2001).
235. Experimental and Theoretical Studies of LiI/AlCl₃ Molten Salt System, Yi-Chia Lee, J. Kolafa, Larry A. Curtiss, Mark A. Ratner and Duward F. Shriver, Journal of Chemical Physics,  114, 9998 (2001).
236. Simulation of Polyethylene Oxide: Improved Structure Using Better Models for Hydrogen and Flexible Walls, J. W. Halley, Y. Duan, B. Nielsen, P. C. Redfern, L. A. Curtiss, Journal of Chemical Physics 115 3857 (2001).
237. Synthesis and Characterization of Highly Conduncting Nitrogen Doped Ultrananocrystalline Diamond Films, S. Bhattacharyra, O. Auciello, J. Birrell, J. A. Birrell, J. A. carlisle, L. A. Curtiss, A. N. Goyette, D. M. Gruen, A. R. Krauss, J. Schlueter, A. Sumant, and P. Zapol, Applied Physics Letters, 79, 1441 (2001).
238. Extension of Gaussian-3 theory to moelcules containing third-row atoms K, Ca, Ga-Kr L. A. Curtiss, P. C. Redfern, V. Rassolov, G. Kedziora, J. A. Pople, Journal of Chemical Physics, 114,  9287, (2001).
239. 6-31G* Basis Set for Third-Row Atoms, V. Rassolov, J. A. Pople, M. Ratner, P. C. Redfern, and L. A. Curtiss, J. Comp Chem., J. Comput. Chem. 22,  976 (2001),
240. Scalar Relativistic Effects on Energies of Molecular Containing Atoms from Hydrogen to Argon, G. S. Kedziora, J. A. Pople, M. A. Ratner, P. Redfern, L. A. Curtiss, Journal of Chemical Physics, 115,  718 (2001).
241. A Theoretical Study of Lithium Affinities of Salts Used in Polymer Electrolytes, A. G. Baboul and L. A. Curtiss, Proc. - Electrochem. Soc. (Interfaces, Phenomena, and Nanostructures in Lithium Batteries), 2000-36  223-234. (2001).
242. Electron Affinities of Germanium Anion Clusters Ge_n^– (n = 2-5), P. W. Deutsch, L. A. Curtiss, J.-P. Blandeau, Chem. Phys. Lett., 344,  101 2001).
243. Electronic Structure Studies of the Interaction of Water with a Cu (100) Surface, P. Zapol,C. Naleway,P. Deutsch, and L. A. Curtiss, Theoretical Modeling of the Solid/Liquid Interface: Electronic Perspective and Comparison with Experiment, American Chemical Society Symposium Series, Ed. by J. W. Halley, American Chemical Society Series, 789 3 (2001).
244. Density Functional Based Tight Binding Study of C₂ and CN Deposition on (100) Diamond Surface, M. Sternberg, P. Zapol, T. Frauenheim, J. Carlisle, D. M. Gruen, and L. A. Curtiss, Materials Research Society Proceeding, (Nanotubes, Fullerenes, Nanostructured and Disordered Carbon) 675 W12.11.1-W12.11.5 (2001).
245. V. A. Rassolov, J. A. Pople,  P. C. Redfern, and L. A. Curtiss,  The definition of core electrons. Chemical Physics Letters 350(5,6) 573-576. (2001). 

2000

246. Gaussian-3 theory using Scaled Energies, L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 1125 (2000).
247. Theoretical Methods for Computing Enthalpies of Formation of Gaseous Compounds, L. A. Curtiss, P. C. Redfern, and D. J. Frurip, Reviews of Computational Chemistry, Volume 15 Edited by K. B. Lipkowitz and D. B. Boyd (Wiley-VCH, New York 2000) pp.147-202.
248. Technological and Scientific Issues of Room-Temperature Molten Salts, S. Takahashi, N. Koura, M.-L. Saboungi, and L. A. Curtiss, Plasmas and Ions 2, 91-105 (1999).
249. Ionic Conductivity of  New Ambient Temperature Alkali Metal Glasses AlCl₃/NaN(CN)₂ Y.-C. Lee, L. A. Curtiss, M. A. Ratner, and D. Shriver, Chemistry of Materials, 12, 1634 (2000).
250. Ab Initio Molecular Orbital Study of Fe₂Cl₆ and FeAlCl₆, G. Scholz and L. A. Curtiss, Theochem, 507, 245 (2000).
251. Computational Studies of Lithium Affinities Containing Zeolitic Fragments, Y. C. Lee, L. A. Curtiss, M. A. Ratner, and D. F. Shriver, Chemical Physics Letters, 321,  463-468 (2000).
252. Electronic Structure Studies of Nanocrystalline Diamond Grain Boundaries, P. Zapol, M. Sternberg, Th. Frauenheim, D. Gruen, and L. A. Curtiss, Proceedings of the Sixth International Symposium on Diamond Materials,196^th Meeting of the Electrochemical Society Meeting, Proc. - Electrochem. Soc.  (2000),  99-32(Diamond Materials),  185-190.
253. Structure and dynamics of lithium polymer electrolytes.  G. Mao, A. G. Baboul, L. A. Curtiss, D. L. Price, M.-L. Saboungi, M. B. Armand,  W. S. Howells, and H. E. Fischer, Proc. - Electrochem. Soc.  99-41(Molten Salts XII),  247-252. (2000).
254. Assessment of Gaussian-3 and Density Functional Theories for Enthalpies of Formation of C₁-C₁₆ Alkanes, P. C. Redfern, P. Zapol, L. A. Curtiss, and K. Raghavchari, Journal of Physical Chemistry, A104,  5850-5854  (2000).
255. Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112 7374 (2000).
256. Molecular dynamics simulation of impurities in nanocrystalline diamond grain boundaries. M. Sternberg, P.  Zapol, T. Frauenheim, D. M. Gruen, and L. A. Curtiss, Mater. Res. Soc. Symp. Proc.  (2000),  593(Amorphous and Nanostructured Carbon),  483-487.
257. Periodic Ab Initio Calculations of Orthoboric Acid. P. Zapol, L. A. Curtiss, and A. Erdemir, Journal of Chemical Physics 113(8), 3338-3343 (2000).
258. Ab Initio and Density Functional Study of the Activation Barrier for Ethane Cracking in Cluster Models of Zeolite H-ZSM-5. S. A. Zygmunt, L. A. Curtiss, P. Zapol, and L. E. Iton, Journal of Physical Chemistry, 104 1944 (2000).

1999

259. Gaussian-3 Theory Using Reduced Moller-Plesset Order, L. A. Curtiss, P. C. Redfern, K. Raghavachari, V. Rassolov, and J. A. Pople, Journal of Chemical Physics, 110, 4703 (1999).
260. Theoretical Studies on Nanocrystalline Diamond: Nucleation by Dicarbon and Electronic Structure of Planar Defects, D. M. Gruen, P. C. Redfern, D. A. Horner, P. Zapol, and L. A. Curtiss, Journal of Physical Chemistry B 103, 5459-5467 (1999).
261. Theory and Experiment on the Cuprous-Cupric Electron Transfer Rate at a Copper Surface, J, W. Halley, B. B. Smith, S. Walbran, L. A. Curtiss, R. O. Rigney, A. Sutjianto, N. C. Hung, R. M. Yonco, and Z. Nagy, Journal of Chemical Physics 110, 6538 (1999).
262. On the Constituents of Aqueous Polyselenide Electrolytes: A Combined Theoretical and Raman Spectroscopic Study, A. Goldbach, M.-L. Saboungi, J. Johnson, D. Meisel, and L. A. Curtiss, Journal of the American Chemical Society, 121, 4461 (1999).
263. Structure of 1-Ethyl-3-Methylimidazolium Chloroaluminates: Neutron Diffraction Measurements and Ab Initio Calculations, S. Takahashi, K. Suzuya, S. Kohara, N. Koura, L. A. Curtiss, and M.-L. Saboungi, Z. Phys. Chem., (Muenchen) 209, 209 (1999).
264. The Relativistic Dirac-Coulomb-Fock Effect on Atomizatiom Energies, G. S. Kedziora, J. A. Pople, V. A. Rassolov, M. Ratner, P. C. Redfern, and L. A. Curtiss, Journal of Chemical Physics, 110, 7123-7126 (1999).
265. Gaussian-3 Theory using Density Functional Geometries and Zero-Point Energies, A. G. Baboul, L. A. Curtiss, P. C. Redfern, and K. Raghavachari, Journal of Chemical Physics 110, 7650 (1999).
266. First principles Study of Pi-Bonded (100) Planar Defects in Diamond, P. Zapol, L. A. Curtiss, and D. M. Gruen, Proceeding of Materials Research Society, Mat. Res. Soc. Symp. 538 pp. 371-376 (1999).
267. Computational Studies of Polyelectrolytes Containing Zeolitic Fragments, Y.-C. Lee, L. A. Curtiss, M. A. Ratner, and D. F. Shriver, Journal of Physical Chemistry, 103, 6445-6449 (1999).
268. Li⁺-(Diglyme)₂ and LiClO₄-Diglyme Complexes: Barriers to Lithium Ion Migration, A. G. Baboul, P. C. Redfern, A. Sutjianto, and L. A. Curtiss, Journal of the American Chemical Society, 121, 7220-7227 (1999).
269. Lithium Perchlorate Ion-Pairing in a Model of Amorphous Polyethylene Oxide, J. W. Halley, Y. Duan, L. A. Curtiss, and A. G. Baboul, Journal of Chemical Physics, 111, 3302-3308 (1999).
270. Recent Advances in Computational Thermochemistry and Challenges for the Future, L. A. Curtiss and J. A. Pople, Impact of Advances in Computing and Communications Technologies on Chemical Sciences and technology, pp. 26-34, National Academy Press, Washington, D.C., 1999.
271. **Relativistic Density Functional Investigation of Pu(H₂O)_n³⁺ Clusters, Jean-Philippe Blaudeau, S. A. Zygmunt, L. A. Curtiss, D. T. Reed, and B. E. Bursten, Chemical Physics Letters, 310, 347 (1999).
272. Gaussian-3 Theory Using Coupled Cluster Energies, L. A. Curtiss, P. C. Redfern, K. Raghavachari, A. G. Baboul, and J. A. Pople, Chemical Physics Letters, 314, 101-107 (1999).
273. Gaussian-3 Theory: A Variation Based on Third-Order Perturbation Theory and an Assessment the Contribution of Core-Related Correlation, L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, Chemical Physics Letters, 313, 600-607 (1999).
274. A Computational Study of Ethane Cracking in Cluster Models of Zeolite H-ZSM-5 S. Zygmunt, L. A. Curtiss, and L. E. Iton, Proceedings of the 12^th International Zeolite Conference, Ed.  by M. M. M. J. Treacy, B. K. Marcus, M. E. Bisher, and J. B. Higgins, Materials Research Society (1999), pp. 333-340.
275.  Ab Initio and Density Functional Studies of Hydrocarbon Interactions with Zeolite Clusters, L. A. Curtiss, S. A. Zygmunt, and L. A. Curtiss, Proceedings of the 12^th International Zeolite Conference, Ed.  by M. M. M. J. Treacy, B. K. Marcus, M. E. Bisher, and J. B. Higgins, Materials Research Society (1999), pp. 415-421.
276. Calculation of Temporary Anion States Using Density Functional Theory, A. Z. Szarka, L. A. Curtiss, and J. R. Miller, Chemical Physics, 246, 147-155 (1999). 

1998

277. Assessment of Complete Basis Set Methods for Calculation of Enthalpies of Formation, Larry. A. Curtiss, Krishnan Raghavachari,Paul C. Redfern,and Boris B. Stefanov, Journal of Chemical Physics 108, 692-697 (1998).
278. The structure of molten alkali carbonates studied by neutron diffraction and ab initio calculations, S. Kohara, Y. S. Badyal, N. Koura, Y. Idemoto, S. Takahashi, L. A. Curtiss, M.-L. Saboungi, Journal of Physics Condensed Matter 10, 3301-3308 (1998).
279. Li⁺-Diglyme Complexes: Barriers to Lithium Cation Migration, A. Sutjianto and L. A. Curtiss, Journal of Physical Chemistry 102, 968-974 (1998).
280. Vibrational frequencies of small selenium molecules, S. Kohara, A. Goldbach, N. Koura, M.-L. Saboungi, L. A. Curtiss, Chemical Physics. Letters, 287, 282-288 (1998). 
281. Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities, L. A. Curtiss, P. C. Redfern, K. Raghavachari, J. A. Pople, Journal of Chemical Physics 109, 42-55 (1998). 
282. Nucleation of Nanocrystalline Diamond by Fragmentation of Fullerene Precursors, D. M. Gruen, L. A. Curtiss, P. C. Redfern, and L. C. Lin, Proceeding of the Symposium on Fullerenes: Chemistry, Physics, and New Directions XI. 193^rd Meeting of the Electrochemical Society  Volume 98-8, pp. 509-518 (1998).
283. Gaussian-3 (G3) Theory for Molecules Containing First and Second-Row Atoms,” L. A. Curtiss, K. Raghavachari, Paul C. Redfern, V. Rassolov, and J. A. Pople,  Journal of Chemical Physics 109, 7764 (1998).
284. Density Functional and Neutron Diffraction Studies of Lithium Polymer Electrolytes, A. G. Baboul, L. A. Curtiss, M. L. Saboungi, S. Ansell, G. Mao, and D. L. Price, Proceeding of the 11^th Symposium on Molten Salts, Electrochem. Soc. (1998), 98-11(Molten Salts XI), 341-350.
285. Simultaneous Adjustment of Experimentally Based Enthalpies of Formation of CF₃X, X=nil, H, Cl, Br, I, CF3, CN, and a Probe of G3 Theory, B. Ruscic, J. V. Michael, P. C. Redfern, L. A. Curtiss, and K. Raghavachari, Journal of Physical Chemistry A, 102(52), 10889-10899 (1998).
286. S. Kohara, N. Koura, Y. Idemoto, S. Takahashi, M.-L. Saboungi, and L. A.  Curtiss,  The structure of LiKCO₃ studied by ab initio calculations and Raman spectroscopy.  J. Phys. Chem. Solids 59(9), 1477-1485 (1998).
287. Computational Methods for Calculating Accurate Enthalpies of Formation, Ionization Potentials, and Electron Affinities, L. A. Curtiss and K. Raghavachari, Computational Thermochemistry, ACS Symp. Ser.  677 176-196 (1998).
288. G2 Theory, L. A. Curtiss and K. Raghavachari, in Encyclopedia of Computational Chemistry, P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, P. R. Scheiner, Ed., John Wiley and Sons: Chichester, 1998, pp. 1104-1114.
289. Distance Dependence of Electronic Coupling Through Trans Alkyl Chains: Effects of Electron Correlation, L. A. Curtiss and J. R. Miller, Journal of Physical Chemistry 102, 160-167 (1998).
290. An Assessment of Density Functional Methods for Studying Molecular Adsorption in Zeolites, S. A. Zygmunt, R. M. Mueller, L. A. Curtiss, and L. E. Iton, Theochem, 430, 9 (1998), 430, 9-16. 

1997

291. Fluorescene of 1,4-Benzequinone Radical Anion, A. R. Cook, L. A. Curtiss, and J. R. Miller, Journal of the American Chemical Society, 119, 5729 (1997).  
292. Assessment of Gaussian-2 and Density Functional Methods for the Computation of Enthalpies of Formation, L. A. Curtiss, K. Raghavachari, P. C. Redfern,  and J. A. Pople, Journal of Chemical Physics, 106, 1063 (1997).
293. Theoretical Study of the Potential Energy Surface of Diglyme,  A. Sujianto and L. A. Curtiss, Chemical Physics Letters,  264, 127-133 (1997).
294. Accurate Thermochemistry for Larger Molecules: Gaussian-2 Theory with Bond Separation Energies, K. Raghavachari, B. B. Stefanov, and L. A. Curtiss, Journal of Chemical Physics, 106, 6764-6767 (1997).
295. Evidence for Dimeric and Tetrameric Water Clusters in HZSM-5, D. H. Olson, S. A. Zygmunt, M. K. Erhardt, L. A. Curtiss,  Zeolites 18, 347 (1997).
296. Accurate density functional thermochemistry for larger molecules, K. Raghavachari, B. B. Stefanov, L. A. Curtiss, Molecular Physics 91, 555-559 (1997).
297. Binding Energies of Germanium Clusters, P. W. Deutsch, L. A. Curtiss, and J.-P. Blaudeau, Chemical Physics Letters 270, 413 (1997).
298. Investigation of the Use of B3LYP Zero-point Energies and Geometries in the Calculation of Enthlapies of Formation, L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Chemical Physics Letters 270, 419 (1997).
299. Assessment of Modified Gaussian-2 (G2) and Density Functional Theories For Molecules Containing Third-Row Atoms Ga -Kr, P. C. Redfern, L. A. Curtiss, and J.-P. Blaudeau, Journal of Physical Chemistry 101, 8701-8705 (1997).
300. Extension of Gaussian-2 (G2) Theory to Molecules Containing Third-Row Atoms K and Ca, J.-P. Blaudeau, M. P. McGrath, L. A. Curtiss, and L. Radom, Journal of Chemical Physics 107, 5016-5021 (1997).
301. Optimized Gaussian Basis Sets for Use with Relativistic Effective (Core) Potentials: K, Ca, Ga-Kr,  J.-P. Blaudeau and L. A. Curtiss, International Journal of Quantum Chemistry,  60, 943 (1997)
302. 1996
303.  An Investigation of Through-Bond Coupling Dependence on Spacer Structure, B. P. Paulson, L. A. Curtiss, B. Bal, G. L. Closs,and J. R. Miller, Journal of the American Chemical Society 118, 378 (1996).
304. Computational Studies of Water Adsorption in the Zeolite H-ZSM-5, S. A. Zygmunt, L. A. Curtiss, and L. E. Iton, Journal of Physical Chemistry, 100, 6663 (1996).
305. Gaussian-2 theory: Reduced basis set requirements, L. A. Curtiss, P. C. Redfern, B. J. Smith, L. Radom, Journal of Chemical Physics 104, 5148 (1996).
306. Thermodynamics of (germanium + selenium): a review and critical assessment, P. A. G. O’Hare, A. Zywocinski, and L. A. Curtiss, Journal of Chemical Thermodynamics, 28, 459 (1996).   
307. Electron Binding Energy and Long-Range Electronic Coupling. A Theoretical Study, B. Sengupta, L. A. Curtiss, J. R. Miller, Journal of Chemical Physics, 104, 9888 (1996). 
308. Theoretical Studies of Growth of Diamond (110) from Dicarbon.  P. Redfern, D. A. Horner, L. A. Curtiss, and D. M. Gruen, Journal of Physical Chemistry 100, 11654 (1996).
309. Alkali Carbonates: Raman Spectroscopy, Ab Initio Calculations,and Structures,  N. Koura, S. Kohara, K. Takeuchi, S. Takahashi, L. A. Curtiss, M. Grimsditch, and M.-L. Saboungi, Journal of Molecular Structure 382, 163-169 (1996).
310. Lithium Ion Transport in a Model of Amorphous Polyethylene Oxide, P. T. Boinske, L. A. Curtiss, J. W. Halley, B. Lin, and A. Sutjianto, Journal of Computer-Aided Materials Design  3, 385-402 (1996).

 

1995

311. Extension of Gaussian-2 Theory to Molecules Containing Third-RowAtoms Ga-Kr.  L. A. Curtiss, M. P. McGrath, J.-P. Blaudeau, N. E. Davis,and Robert Binning, Journal of  Chemical Physics.,  103, 6104 (1995).
312. Computational Studies of Bronsted Acid Sites in Zeolites, L. A. Curtiss, L. E. Iton, and S. A. Zygmunt, High Performance Computing 1995:Proceeding of the 1995 Simulation Multiconference,The Society for Computer Simulation, April 9-13, 1995 Phoenix, AZ pp. 111-115.
313. Calculation of Accurate Bond Energies, Electron Affinities, and Ionization Energies   L. A. Curtiss and K. Raghavachari, Invited Book Chapter in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy: Understanding Chemical Reactivity, edited by S. R. Langhoff, p. 139, (Kluwer Academic Press, Netherlands, 1995).    
314. Evaluation of Bond Energies to Chemical Accuracy by Quantum Chemical Techniques   K. Ragavachari and L. A. Curtiss, Invited Book Chapter in Modern Electronic Structure Theory, edited by D. R. Yarkony,  (World Scientific Press, Singapore, 1995) p. 991-1021.   
315. Accurate Theoretical Studies of Small Elemental Clusters, K.Raghavachari and L. A. Curtiss, Invited Book Chapter in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy: Understanding Chemical Reactivity, edited by S. R. Langhoff, p.173 (Kluwer Academic Press, Netherlands, 1995).   
316. Superexchange Pathway Calculation of Electronic Coupling Through Cyclohexane Spacers, L. A. Curtiss, C. A. Naleway, and J. R. Miller, Journal of Physical Chemistry,  99, 1182 (1995). 
317. Energies of C₂H₅O and C₂H₅O⁺ Isomers, L. A. Curtiss, D. J. Lucas, and J. A. Pople, Journal of Chemical Physics, 102, 3292 (1995). 
318. A Theoretical Study of the Energetics of Insertion of Dicarbon (C₂) and Vinylidene into Methane C-H Bonds,  D. A. Horner, L. A. Curtiss, and D. M. Gruen, Chemical Physics Letters  233, 243 (1995). 
319. Aluminum Chloride-1-Butylpyridium Chloride Melts as an Electrolyte for Aluminum/Polyaniline Cells, N. Koura, K. Takeishi, S. Takahashi, L. A. Curtiss, K. Suzuya, M. L. Saboungi, and D. L. Price, Proceedings of the. 9^th International  Symposium on Molten Salts, San Francisco, CA, May 22-27,  Volume 94-3, (1994, Pennington, NJ) pp 728-735.
320. Molecular Orbital Calculations and Raman Measurements for 1-Ethyl-3-Methylimidazolium Chloroaluminates,  S. Takahashi, L. A. Curtiss, D. Gosztola, N. Koura, and M.-L. Saboungi, Inorganic Chemistry,  34, 2990 (1995). 
321. Ab Initio Calculations for Dissociative Hydrogen Adsorption on Lithium Oxide Surfaces,  A. Sutjianto, S. W. Tam. R. Pandey, L. A. Curtiss, and C. E. Johnson, Journal of Nuclear Materials, 219, 250 (1995). 
322. Thermochemistry of (germanium + sulfur) IV. Critical evaluation of the thermodynamic properties of solid and gaseous germanium (II) sulfide GeS and germanium (IV) disulfide GeS₂,and digermanium disulfide Ge₂S₂(g). Enthalpies of dissociation of bonds in GeS(g), GeS₂, and Ge₂S₂,   P. A. G. O’Hare and L. A. Curtiss, Journal of Chemical Thermodynamics, 27, 643-662 (1995).  
323. Chloride Catalysis of the Copper Deposition Reaction,  Z. Nagy, J.-P. Blaudeau, N. C. Hung, L. A. Curtiss, and D. J. Zurawski, Journal of the  Electrochemical  Society,  142, L87 (1995). 
324. Gaussian-2 Theory: Use of Higher Level Correlation Methods, Quadratic Configuration Interaction Geometries, and Second-Order Moller-Plesset Zero-Point Energies, L. A. Curtiss, K. Raghavachari, and J. A. Pople, Journal of  Chemical Physics,  103, 4192 (1995). 
325. Computational Studies of Water Adsorption in Zeolites,  S. A. Zygmunt, L. A. Curtiss, and L. E. Iton, Zeolites: A Refined Tool for Designing Catalytic Sites, L. Bonnevoit and S. Kaliaguione, Eds (Elsevier Science, 1995),pp. 101-107.

1994

326. Theoretical and Inelastic Neutron Scattering Studies of Tetraethyl Ammonium Cation as a Molecular Sieve Template, H. V. Brand, L. E. Iton, L. A. Curtiss, F. R. Trouw, T. O.Brun, Journal of Physical Chemistry, 98, 1293 (1994). 
327. Structure and Dynamics of Molten Aluminum and Gallium TrihalidesII: Raman Spectroscopy and ab initio Calculations,  A. D. Alvarenga, M.-L. Saboungi, L. A. Curtiss, M. Grimsditch, and L. E. McNeil, Molecular Physics,  81, 409 (1994). 
328. Theoretical Studies of Hydrogen-Bonded Complexes of H₃SiO(H)AlH₃ with OH₂, NH₃, and CH₄.  S. A. Zygmunt, H. V. Brand, D. J. Lucas, L. E. Iton, and L. A. Curtiss, Invited Paper for Special Issue of Theochem on Theoretical Aspects of Hydrogen Bonding, 314, 113 (1994). 
329. A Theoretical Study of Triatomic Carbon-Silicon Mixed Clusters: Relative Energies and Binding Energies, P. W. Deutsch and L. A. Curtiss, Chemical Physics Letters, 226, 387 (1994).

1993

330. Gaussian-2 Theory Using Reduced Moller-Plesset Orders, L. A. Curtiss, K. Raghavachari, and J. A. Pople, Journal of Chemical Physics 98, 1293 (1993). 
331. The Vapour Phase Complex HF-AlF₃: A New Molecular Orbital Study, L. A. Curtiss and G. Scholz, Chemical Physics Letters, 205, 550 (1993). 
332. Theoretical Study of Long Distance Electronic Coupling in H₂C(CH₂)_n-2CH₂, n = 3-16,     L. A. Curtiss, C. A. Naleway, and J. R. Miller, Journal of Physical Chemistry, 97, 4050 (1993). 
333. Many-Body Effects in Cu₂₊(H₂O)₂ Clusters,  L. A. Curtiss and W. Rodriguez, Proceedings of the Symposium on Microscopic Models of Electrode/Electrolyte Interfaces, Electrochemistry Society, Vol. 93-5 (1993) pp. 52-61. 
334. A Theoretical Study of the Oxygen K Absorption Edge in Cluster Models of Sodalite, S. A. Zygmunt, L. A. Curtiss, and L. E. Iton, Chemical Physics, 173, 357 (1993). 
335. Jahn-Teller Effect of Cations in Water: The Cupric Ion in Water, J. W. Halley, X. R. Wang, and L. Curtiss, Proceedings of the Symposium on Microscopic Models of Electrode/Electrolyte Interfaces, Electrochemistry Society, Vol. 93-5,  (1993), pp. 42-51. 
336. Ab initio Molecular Orbital Calculations of Molten Salt Vapor Complexes Using Gaussian-2 Theory: LiAlF₄ and NaAlF₄,  L. A. Curtiss, Proceedings of the International Symposium on Molten Salts and Technology, Electrochemical Society, Electrochemistry Society, 1993 pp. 31-41 
337. Dialkylimidazolium Chloroaluminates: Ab Initio Calculations, Raman and Neutron Scattering Measurements,  S. Takahashi, L. A. Curtiss, D. Gosztola, N. Koura, M-L. Saboungi, and C.-K. Loong, Proceedings of the International Symposium on Molten Salts and Technology, Electrochemical Society, 1993, pp. 622-631 
338. Superexchange Pathways Calculation of Long-Distance Electron Coupling in H₂C(CH₂)_m-2CH₂ Chains,  L. A. Curtiss, C. A. Naleway, and J. R. Miller, Chemical Physics, 176, 387 (1993). 
339. Ab Initio Molecular Orbital Cluster Studies of the Zeolite ZSM-5. 1. Proton Affinities, H. V. Brand, L. A. Curtiss, and L. E. Iton, Journal of Physical Chemistry, 97, 12773 (1993). 
340. Theoretical Study of the Silicon-Oxygen Hydrides SiOH_n(n=0-4) and SiOH_n+ (n=0-5): Dissociation Energies, Ionization Energies, Enthalpies of Formation, and Proton Affinities.  D. J. Lucas, L. A. Curtiss, and J. A. Pople, Journal of Chemical Physics, 99, 6697 (1993). 
341. The Accurate Determination of Enthalpies of Formation, L. A. Curtiss, K. Raghavachari, and J. A. Pople, Chemical Physics Letters  214, 183 (1993). 

1992

342. The Heat of Formation of Formaldimine, B. J. Smith, J. A. Pople, L. A. Curtiss, and L. Radom, Australian Journal of Chemistry, 45, 285 (1992). 
343. Catalytic Effect of Under-Potential Deposited Layers on the Ferrous/Ferric Outer-Sphere Electrode Reaction, Z. Nagy, L. A. Curtiss, N. C. Hung, D. J. Zurawski, and R. M. Yonco, Journal of Electroanalytical Chemistry Interfacial Electrochemistry, 325, 313 (1992). 
344. Binding Energies and Electron Affinities of Small Silicon Clusters (n=2-5), L. A. Curtiss, P. W. Deutsch, and K. Raghavachari, Journal of Chemical Physics, 96, 6868 (1992). 
345. Computational Studies of Acid Sites in HZSM-5: Dependence on Cluster Size, H. Brand, L. A. Curtiss, and L. Iton, Journal of Chemical Physics, 96, 7725 (1992). 
346. An Ab Initio Investigation of Disiloxane Using Extended Basis Sets and Electron Correlation,  J. B. Nicholas, R. E. Winans, R. J. Harrison, L. E. Iton, L. A. Curtiss, and A. J. Hopfinger,  Journal of Physical Chemistry, 96, 7958 (1992). 
347. Ab Initio MO Calculations of High Temperature Gaseous Fluorine Complexes MAlF₄ (M= H, Li, Na): A Comparative Study Using Different Basis Sets, G. Scholz and L. A. Curtiss, Theochem, 258, 251 (1992). 
348. Ab Initio Study of the Effects of Basis Set Size on the Structure and Acidity of Hydroxyl Groups in Framework Molecular Sieves, J. B. Nicholas, R. E. Winans, R. J. Harrison, L. E. Iton, L. A. Curtiss, and A. J. Hopfinger, Journal of Physical Chemistry, 96, 10247 (1992). 
349. Validity of Additivity Approximations Used in Gaussian-2 Theory, L. A. Curtiss, J. E. Carpenter, K. Raghavachari, and J. A. Pople, Journal of Chemical Physics 96, 9030 (1992). 
350. Structure of Acidic Haloaluminate Melts: Neutron Diffraction and Quantum Chemical Calculations.   M. Blander, E. Bierwagen, K. G. Calkins, L. A. Curtiss, D. L.Price, and M.-L. Saboungi, Journal of Chemical Physics,  97, 2733 (1992). 
351. Theoretical Study of the Organosulfur Systems CSH_n (n=0-4) and CSH_n+: Dissociation Energies, Ionization Energies, and Enthalpies of Formation, L. A. Curtiss, R. H. Nobes, J. A. Pople, and L. Radom, Journal of Chemical Physics,  97, 6766 (1992). 
352.  Jahn-Teller Effect in Liquids: General Principle and a Molecular Dynamics Simulation of the Cupric Ion in Water,  L. A. Curtiss, J. W. Halley, and X. R. Wang, Physical Review Letters  69, 2435 (1992). 

1991

353. Temperature Dependence of the Heterogeneous Ferrous-Ferric Electron Transfer Reaction Rate: Comparison of Experiment and Theory, L. A. Curtiss, J. W. Halley, J. Hautman, N. C. Hung, Z. Nagy, Y.-J. Rhee, and R. M. Yonco, Journal of the Electrochemical Society,  138, 2032 (1991).  
354. Investigations of Hydrogen/Li2O Surface Interactions via Quantum Chemical Cluster Methods, S. W. Tam, J. Wright, L. A. Curtiss, and C. E. Johnson, Journal of Nuclear  Materials,  179-181, 859 (1991).  
355. Boron Dimer: Dissociation Energy and Ionization Potentials, P. W. Deutsch, L. A. Curtiss, and J. A. Pople, Chemical Physics Letters, 174, 33 (1990).  
356. Bonding of a Water Molecule to Copper Atom, L. A. Curtiss and E. Bierwagen, Chemical Physics Letters, 176, 417 (1991).  
357. Gaussian-2 Theory for Molecular Energies of First- and Second Row Compounds, L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, Journal of Chemical Physics, 94, 7221 (1991). 
358. Theoretical Study of Si₂H_n (n=0-6) and Si₂H_n+ (n=0-7): Appearance Potentials, Ionization Potentials, and Enthalpies of Formation, L. A. Curtiss, K. Raghavachari, P. W. Deutsch, and J. A. Pople, Journal of Chemical Physics, 95, 2433 (1991). 
359. A Contracted Bromine Basis Set for Use in Calculation of Molecular Energies, L. A. Curtiss and R. C. Binning, Jr., International Journal of Quantitative Chemistry, 40, 781 (1991). 
360. A Re-examination of the Be-OH₂ Complex, L. A. Curtiss and J. A. Pople, Chemical Physics Letters, 185, 159 (1991). 
361. The Energy of N₂H₂ and Related Compounds, J. A. Pople and L. A. Curtiss, Journal of Chemical Physics, 95, 4385 (1991). 
362. Predicted Proton Affinities of H₃SiO-, H₃SiOH, H₃SiOH₃, and H₃SiOAlH_3- , L. A. Curtiss, H. Brand, J. B. Nicholas, and L. E. Iton, Chemical Physics Letters, 184, 215 (1991). 
363. Energies of CH₂OH, CH₃O, and Related Compounds,  L. A. Curtiss, D. Kock, J. A. Pople, Journal of Chemical Physics, 95, 4040 (1991). 
364. A Superexchange-Pathway Model for Long Distance Electronic Couplings,   C. A. Naleway, L. A. Curtiss, and J. R. Miller, Journal of Physical Chemistry, 95, 8434 (1991). 
365. Theoretical Study of Methyl Hypofluorite (CH₃OF) and Related Compounds, L. A. Curtiss and J. A. Pople, Journal of Chemical Physics, 95, 7962(1991). 

1990

366. Oxygen Stoichiometry, Structural Transitions, and Thermodynamic Behavior of the YBa₂Cu₃O_x System,  M. Tetenbaum, L. Curtiss, B. Tani, B. Czech, and M. Blander, Physics and Materials Science of High Temperature Superconductors, NATO ASI Series Vol 181 p. 279  (1990).   
367. Theoretical Study of GeH_n, AsH_n, and SeH_n: Bond Dissociation Energies, R. C. Binning, Jr. and L. A. Curtiss, Journal of Chemical Physics, 92, 1860 (1990).  
368. Theoretical Study of GeH_n, AsH_n, and SeH_n: Ionization Energies, R. C. Binning, Jr. and L. A. Curtiss, Journal of Chemical Physics, 92, 3688 (1990).  
369. Compact Contracted Basis Sets for Ga-Kr, R. C. Binning, Jr. and L. A. Curtiss, Journal of Computational Chemistry, 11 1206 (1990).  
370. Gaussian-1 Theory of Molecular Energies for Second-Row Compounds, L. A. Curtiss, C. Jones, G. W. Trucks, K. Raghavachari, and J. A. Pople, Journal of Chemical Physics, 93, 2537 (1990).  
371. Nonadditivity of Interaction in Hydrated Cu⁺ and Cu²⁺ Clusters, L. A. Curtiss and R. Jurgens, Journal of Physical Chemistry, 94, 5509 (1990).  
372. Inelastic Neutron Scattering  from Non-framework Species within Zeolites,   J. M. Newsam, T. O Brun, F. Trouw, L. E. Iton, and L. A. Curtiss, Novel Materials in Heterogeneous Catalysis, ACS Symposium. Ser. No. 437, Chapter 3, pp. 27-37, (1990).  

1989

373. Basis Set Additivity in Calculation of Ionization Potentials of AH_n Compounds, L. A. Curtiss and J. A. Pople, Journal of Chemical Physics, 90, 603 (1989).  
374. A Theoretical Study of the Energy of Hypofluorous Acid HOF, J. A. Pople and L.A. Curtiss, Journal of Chemical Physics, 90, 2833 (1989).  
375. A Theoretical Study of the Dissociation Energy of BH Using Quadratic Configuration Interaction, L. A. Curtiss and J. A. Pople, Journal of Chemical Physics, 90, 2522 (1989).  
376. Many-Body Effects in Ion-Water Interactions: Fe³⁺ in Water, L. A. Curtiss, J. W. Halley, and J. Hautman, Chemical Physics, 133, 89 (1989).  
377. Theoretical Study of B₂H₄⁺ and B₂H₄, L. A. Curtiss and J. A. Pople, Journal of Chemical Physics,  90, 4314 (1989).  
378. G1 Theory: A General Procedure for Prediction of Molecular Energies, J. A. Pople, M. Head-Gordon, D. Fox, K. Raghavachari, and L. A. Curtiss, Journal of Chemical Physics,  90 , 5622 (1989).  
379. The Ethyl Radical: Photoionization and Theoretical Studies, B. Ruscic, J. Berkowitz,  L. A. Curtiss, and J. A. Pople, Journal of Chemical Physics, 91, 114 (1989).  
380. Theoretical Study of B₂H₃+, B₂H₂⁺, and B₂H⁺   L. A. Curtiss and J. A. Pople, Journal of Chemical Physics 91, 4809 (1989).  
381. Theoretical Studies of Small Copper Oxide Clusters and Possible Relevance to Superconductivity, C. Wulfman and L. A. Curtiss, International Journal of Modern Physics B (Rapid Communications in High Temperature Superconductivity), B3, 1287, (1989).  
382. Theoretical Study of the C-H Bond Dissociation Energy of Acetylene, L. A. Curtiss and J. A. Pople, Journal of Chemical Physics 91, 2420 (1989).  
383. Theoretical Study of B₂H_5, L. A. Curtiss and J. A. Pople, Journal of Chemical Physics 91, 4189 (1989).  
384. Theoretical Investigation of Intra-atomic Electronic Excitation Energies of Divalent Cu,   L. A. Curtiss and S. W. Tam, Physical Review B,  41, 1824(1990).  
385. Some Aspects of the Nonstoichiometric and Thermodynamic Behavior of the YBa₂Cu₃O_x System, M. Tetenbaum, L. Curtiss, B. Czech, B. Tani, and M. Blander, Materials Research Society Proceeding, Vol. 156, 83 (1989). 
386. Further Theoretical Studies of B₂H₄ and B₂H₄₊ ,  L. A. Curtiss and J. A. Pople, Journal of Chemical Physics, 91, 5118 (1989).  

1988

387. Theoretical Studies of Copper Oxide Clusters: Prediction of an Electronically Driven Phase Separation in YBa₂Cu₃O_x, L. A. Curtiss, T. O. Brun, and D. M. Gruen, Proceedings of the High Temperature Superconductors Symposium, Materials Research Society, Fall Meeting, Boston, Mass. MRS Symposium Proceeding Vol. 99, pp 95-100 (1988).  
388. Theoretical Thermochemistry 4. Ionization Energies and Proton Affinities of AH_n Species (A = Li to B and Na to Al); Geometries and Enthalpies of Formation of their Cations, L. A. Curtiss and J. A. Pople, Journal of Physical Chemistry, 92 , 894 (1988).  
389. Valence Fluctuations in YBa₂Cu₃O_7-x, L. A. Curtiss, T. O. Brun, and D. M. Gruen, Inorganic Chemistry, 27, 1421 (1988).  
390. Theoretical Enthalpies of Formation of SiH_n and SiH_n⁺ (n = 1-4), L. A. Curtiss and J. A. Pople, Chemical Physics Letters, 144, 38 (1988).  
391. Thermodynamic Properties of Gas Phase Hydrogen-Bonded Complexes, L. A. Curtiss and M. Blander, Chemical Reviews,  88, 827 (1988).  
392. Intermolecular Interactions from a Natural Bond Orbital, Donor-Acceptor Viewpoint, A. E. Reed, L. A. Curtiss and F. Weinhold, Chemical Reviews, 88, 899 (1988).  
393. Theoretical Studies of Structures and Energies of Acetylene, Ethylene, and Vinyl Radical and Cation, L. A. Curtiss and J. A. Pople, Journal of Chemical Physics, 88, 7405 (1988).  
394. A Theoretical Study of the Energies of BH_n Compounds, L. A. Curtiss and J. A. Pople,  Journal of Chemical Physics, 89, 614 (1988).  
395. A Theoretical Study of B₂H₅⁺, B₂H₆⁺, and B₂H₆, L. A. Curtiss and J. A. Pople, Journal of Chemical Physics, 89, 4875 (1988).  
396. Theoretical Studies of CuO Clusters Representing YBa₂Cu₃O_x, L. A. Curtiss and A. Shastri; in High Temperature Superconductivity - The First Two Years (Gordon and Breach Science Publishers), pp 373-378 (1988).  
397. Theoretical Investigation of Possible Low-Lying ElectronicExcitations in YBa₂Cu₃O_7-x    L. A. Curtiss and S. Y. Tam, Journal Materials Research,  3, 1272 (1988).  

1987

398. Theoretical Thermochemistry 2. Ionization Energies and ProtonAffinities of AH_n Species (A=C to F and Si to Cl); Heats of Formation of their Cations   J. A. Pople and L. A. Curtiss, Journal of  Physical Chemistry,  91, 155 (1987).  
399. Theoretical Investigation of Na and Mg Atom Complexes with H₂O, L. A. Curtiss, E. Kraka, J. Gauss, and D. Cremer, Journal of Physical Chemistry,  91, 1080 (1987).  
400. Nonadditivity of  Ab Initio Pair Potentials for Molecular Dynamics of Multivalent Transition Metal Ions in Water   L. A. Curtiss, J. W. Halley, J. Hautman, and A. Rahman; Journal of Chemical Physics,  86, 2319 (1987).  
401. Inelastic Neutron Scattering from Tetramethylammonium Cations Occluded in Zeolites,   T. O. Brun, L. A. Curtiss, L. E. Iton, R. Kleb, J. M. Newsam, R. A. Beylein, and D. E. W. Vaughan; Journal of American Chemical Society,  109, 4118 (1987).  
402. A Theoretical Study of the Inversion Barrier in NF₃⁺, L. A. Curtiss, Chemical Physics Letters,  136, 566 (1987).   
403. Theoretical Thermochemistry 3. A Modified Procedure for Ionization of AH_n Species   J. A. Pople and L. A. Curtiss; Journal of Physical Chemistry, 91, 3637 (1987).  
404. Ab Initio Molecular Orbital Investigation of the Structure of Al₂F ₇^- and Al₂Cl₇^- , L. A. Curtiss, Proceeding of the Joint International Symposium on Molten Salts, Vol. 87-7, The Electrochemical Society, Inc.,Pennington, NJ, pp. 185-194 (1987).  
405. Comparison of Correlation Effects on the Inversion Barriers in CF₃ and NF₃⁺ from Perturbation Theory and Configuration L. A. Curtiss and J. A. Pople, Chemical Physics Letters, 141, 175 (1987).  

1986

406. Theoretical Studies of the Interaction of H₂O with Small Clusters of Beryllium Atoms, L. A. Curtiss and J. A. Pople, International Journalof  Quantum  Chemistry,  S19, 613    (1986). 
407. Photoionization mass spectrometric study and  ab initio calculations of ionization and bonding in P-H compounds; heats of formation,   bond energies, and the ³B₁-¹A₁ separation in PH₂⁺,  J. Berkowitz, L. A. Curtiss, S. T. Gibson, J. P. Greene,   G. L. Hillhouse, and J. A. Pople, Journal of Chemical Physics,  84,  375 (1986). 
408. Natural Bond Orbital Analysis of Molecular Interactions: Theoretical Studies of Binary Complexes of HF, H₂O, NH₃, N₂, O₂, F₂, CO, and CO₂ with HF, H₂O, and NH₃   A. E. Reed, F. Weinhold, L. A. Curtiss, and D. Pochatko, Journal of Chemical Physics,  84, 5688, (1986). 
409. Theoretical Studies of O₂^-(H₂O )_n Clusters, L. A. Curtiss, C. A. Melendres, A. E. Reed, and F. Weinhold, Journal of  Computational Chemistry,  7, 294 (1986).  
410. Ab Initio Molecular Orbital Calculation and Semiempirical Analysis of the Vibrational Frequencies and Force Constants of ONF and NOF, L. A. Curtiss and V. A. Maroni, Journal of Physical Chemistry,  90, 56 (1986).  
411. Ab Initio Molecular Orbital Calculations of the Vibrational Frequencies of XY₄^-n Anions  L. A. Curtiss and R. Nichols, Proceedings of the Fifth International Symposium on Molten Salts, Vol. 86-1, The Electrochemical Society, Inc., Pennington, NJ, pp. 289-295 (1986).  

1985

412. Vibrational Analysis and  Ab Initio Molecular Orbital Calculations of the Molecular Force Constants of Gaseous CF₄and SiF₄, L. A. Curtiss and V. A. Maroni, Spectrochimica Acta(A),  41A, 585 (1985). 
413. Investigation of the Differences in Stability of the OC… and CO…HF Complexes   L. A. Curtiss, D. J. Pochatko, A. E. Reed, and F. Weinhold, Journal of  Chemical  Physics,  82, 2679 (1985). 
414. Theoretical Investigation of Li and Be Atom Complexes with H₂O, L. A. Curtiss and J. A. Pople, Journal of Chemical  Physics,  82, 4230 (1985).  

1984

415. A Theoretical Study of the Solvation of O₂ in Water, L. A. Curtiss and C. M. Melendres,   Journal of Physical Chemistry,  88, 1325 (1984). 
416. Photoelectron Spectrum of B₂O₂ , B. Ruscic, L. A. Curtiss, and J. Berkowitz, Ann. Israel Phys. Soc.  6 170 (1984). 
417. A Theoretical Study of the Interaction of N₂ with Water Molecules.  (H₂O)_n:N₂, n = 1-8    L. A. Curtiss and C. E. Eisgruber, Journal of Chemical Physics,  80, 2022 (1984). 
418. Ab Initio Molecular Orbital Study of the Potential Energy Surface of the N2H → N2 + H System, L. A. Curtiss, D. L. Drapcho, and J. A. Pople;   Chemical Physics Letters,  103, 437 (1984) 
419. Photoelectron Spectrum of B₂O₂, B. M. Ruscic, L. A. Curtiss, and J. Berkowitz;   Journal of Chemical Physics,  80, 3962 (1984). 
420. Energetics of Reaction of Al³⁺ with O^2- in an Alkali Halide Environment: Comparisons of  Ab Initio MolecularOrbital Calculations with Molten Salt Data, L.A. Curtiss and M. Blander, Journal of Electrochemical Society,  131, 2271 (1984). 
421. Theoretical Investigation into the Nature of the Second Vertical Ionic State of the Water Dimer   L. A. Curtiss, Chemical  Physics Letters,  112, 409 (1984). 

1983

422. Raman Spectra,  Ab Initio Molecular Orbital Calculations, Vibrational Analysis and Thermodynamic Functions for NH₃:AlX₃(X = F,Cl,Br), G. N. Papatheodorou, L. A. Curtiss, and V. A. Maroni, Journal of Chemical Physics,  78, 3303 (1983). 
423. Ab Initio Molecular Orbital Calculations of the First Two Adiabatic Ionizations of the Water Dimer, L. A. Curtiss, Chemical Physics Letters,  96, 442 (1983). 
424. Theoretical Study of the Reaction of AlF₄^- and AlCl₄^- with Oxide and Sulfide Ions, L. A. Curtiss and M. Blander, Proceedings of the Fourth Symposium on Molten Salts, pp. 225-234(1983). 

1982

425. Ab Initio Molecular Orbital Studies of the Structures and Potential Energy Surfaces of the BeAlF₅ and MgAlF₅ Complexes, L. A. Curtiss and A. Heinricher, Chemical Physics Letters,  86, 467 (1982) 
426. Molecular Orbital Calculation of Migration Barriers in the LiAlF₄ and MgAlF₅ Complexes    L. A. Curtiss, Inorganic Chemistry,  21, 4100 (1982) 
427. An  Ab Initio Molecular Orbital Study of the First Two Bands in the Photoelectron Spectrum of Hydroxylamine (NH₂OH), L. A. Curtiss, Journal of Chemical Physics,  77, 3604 (1982). 
428. Ab Initio Molecular Orbital Studies of the Structure and Stability of the BeAl₂F₈ Complex,    L.A. Curtiss and A. Heinricher, International Journal of Quantum Chemistry,  S16, 285 (1982).

1981

429. Thermal Conductivity Measurements and Molecular Association in a Series of Alcohol Vapors:  Methanol, Ethanol, Isopropanol, and t-butanol,  D. J. Frurip, L. A. Curtiss, and M. Blander, International Journal of Thermophysics,  2, 115 (1981) 
430. Studies of Hydrogen Bonding in the Vapor Phase by Measurement of Thermal Conductivity and Molecular Orbital Calculations:  Methanol-Water Binary Mixtures, L. A. Curtiss, D. J. Frurip, and M. Blander, Journal of Chemical Physics, 75, 5900 (1981) 
431. Ab Initio Molecular Orbital  Calculations on Hydrogen Bonding in Binary Water-Alcohol Mixtures:  (CH₃OH)₂(H₂O),(CH₃OH)(H₂O)₂, and (CF₃CH₂OH)(H₂O), L. A. Curtiss and D. J. Frurip, International Journal of Quantum Chemistry,  S15, 189 (1981). 
432. A Study of Vapor Phase Association in an Acetic Acid-Water Binary Mixture by Measurement of Thermal Conductivity and Molecular Orbital Calculations, L. A. Curtiss, D. J. Frurip, and M. Blander, Proceedings of the 8^th Thermophysical Properties Symposium (1981) pp. 269-272. 
433. Investigation of Association Reactions in Polar Gases Using the Pressure and Temperature Dependence of Thermal Conductivity, L. A. Curtiss, D. J. Frurip, and M. Blander;   Journal of Physical Chemistry,  86, 1120 (1981)  

1980

434. Ab Initio Molecular Orbital Calculations of Beryllium and Magnesium Atom Reactions with Water, L. A. Curtiss and D. J. Frurip, Chemical Physics Letters,  75, 69 (1980). 
435. Vapor Phase Association in Acetic and Trifluoroacetic Acids. Thermal Conductivity Measurements and Molecular Orbital Calculations, D. J. Frurip, L. A. Curtiss, and M. Blander, Journal of the American Chemical Society,  102, 2610 (1980). 
436. Experimental and Theoretical Studies of Mechanisms in the Homogeneous Catalytic a Activation of Carbon Monoxide, H. M. Feder, J. W. Rathke, M. J. Chen, and L. A. Curtiss, Proceedings of the ACS Symposium on the Catalytic Hydrogenation of Carbon Monoxide, 19-34 (1980). 
437. Characterization of Association in Pyridine Vapor by Measurement of Thermal Conductivity, L. A. Curtiss, D. J. Frurip, C. Horowitz, and M. Blander, The Proceedings of the 16^th International Thermal Conductivity Conference (1980). 
438. Thermal Conductivity Measurements and Molecular Association in Ethanol Vapor, D. J. Frurip, L. A. Curtiss, and M. Blander, The Proceedings of the 16^th International Thermal Conductivity Conference (1980). 

1979

439. Ab Initio Calculation of the Structure and Intermolecular Vibrational Frequencies of the H₃CCN…HF Complex, L. A. Curtiss, Journal of Molecular Structure, 54, 239 (1979). 
440. Studies of Molecular Association in H₂O and D₂O Vapors by Measurement of Thermal Conductivity, L. A. Curtiss, D. Frurip, and M. Blander, Journal of Chemical Physics,  71, 2703 (1979). 
441. Ab Initio Molecular Orbital Studies of the Structure and Potential Energy Surface of LiAlF₄ Complex, L. A. Curtiss, Chemical Physics Letters,  68, 225 (1979). 
442. Ab Initio SCF and CI Calculations of the Dipole Moment Function of Ozone, L. A. Curtiss, S. Langhoff, and G. Carney;   Journal of Chemical Physics,  71, 5016 (1979). 
443. Thermodynamic Parameters for the Dimer and Evidence for Higher Polymers in Water Vapor, L. A. Curtiss, D. Frurip, and M. Blander;   Proceedings of the 9^th International Conference on Steam, Pergamon Press, 521-527 (1979). 

1978

444. A Study of Dimerization in Water Vapor by Measurement of Thermal Conductivity, L. A. Curtiss, D. Frurip, and M. Blander, Chemical Physics Letters,  54, 575 (1978). 
445. Studies of Hydrogen Bonding in the Vapor Phase by Measurement of Thermal Conductivity and Molecular Orbital Calculations. 2,2,2Trifluoroethanol, L. A. Curtiss, D. Frurip, and M. Blander, Journal of the American Chemical Society,  100, 79 (1978). 
446. Molecular Orbital Studies of Al₂F₆ and Al₂Cl₆ Using a Minimal Basis Set, L. A. Curtiss,    International Journal of Quantum Chemistry,  14, 709 (1978). 
447. Ab Initio Molecular Orbital Studies of Some High Temperature Metal Halide Complexes    L. A. Curtiss, Proceedings of the Tenth Materials Research Symposium, NBS, Gaithersburg, MD, 791-802 (Sept. 18-22, 1978). 
448. Characterization of Molecular Association in Acetone Vapor: Thermal Conductivity Measurements and Molecular Orbital Calculations, D. Frurip, L. A. Curtiss, and M. Blander, Journal of Physical Chemistry,  82, 2555 (1978). 

1977

449. Molecular Orbital Studies of Methanol Polymers using a Minimal Basis Set , L. A. Curtiss, Journal of Chemical Physics,  67, 1144 (1977) 
450. A Comparative Study of Associated Species in Vapors of Alcohols and Water by Measurement of Thermal Conductivity, D. J. Frurip, L. A. Curtiss, and M. Blander;   Proceedings of the Seventh Symposium on Thermophysical Properties,  NBS, Gaithersburg, MD, 721-729 (May 10-12, 1977). 
451. Ab Initio Calculations on Hydrogen Bonding in Alcohols: Dimers of CH₃OH, CH₃CH₂OH, and CF₃CH₂OH, L. A. Curtiss, International Journal of Quantum Chemistry  S11, 459 (1977). 
452. Variational Calculations of Vibrational Properties of Ozone, G. D. Carney, S. R. Langhoff, and L. A. Curtiss, Journal of Chemical Physics,  66, 3724 (1977). 
453. Ab Initio Calculation of K-Shell Ionization Potentials for Some Fluorinated Methanes and Methanol, L. A. Curtiss and P. W. Deutsch, Journal of Electron Spectroscopy and Related Phenomenon, 10, 193 (1977). 
454. Molecular Orbital Studies of S₂N₂, (SN)₂, and (SN)₃ using a Minimal Basis Set, P. W. Deutsch and L. A. Curtiss, Chemical Physics Letters,  51, 125 (1977) 

1976

455. Ab Initio Calculation of the Force Field of the Hydrogen Fluoride Dimer, L. A. Curtiss and J. A. Pople, Journal of  Molecular Spectroscopy,  61, 1 (1976) 
456. Vibrational Energies for Isotopically Substituted Water: Application to Laser Isotope Separation,    G. K. Carney, L. A. Curtiss, and S. R. Langhoff;   Applied Spectroscopy,  30(4), 453 (1976) 
457. Ab Initio Calculation of the K-Shell Excitation and  Ionization Energies of CH₄, NH₃, H₂O, and HF, P. W. Deutsch and L. A. Curtiss, Chemical Physics Letters,  39(3), 588-592 (1976) 
458. Improved Potential Functions for Best AB₂ Molecules.  I.  Ozone and Water,  G. D. Carney, L. A. Curtiss, and S. R. Langhoff;  Journal of Molecular Spectroscopy,  61, 371-381 (1976) 

1975

459. Ab Initio Calculation of the Vibrational Force Field of the Water Dimer,    L. A. Curtiss and J. A. Pople;   Journal of  Molecular Spectroscopy,  55, 1 (1975) 
460. Analysis of Charge Distribution in Some Alkali Halide Molecules, L. A. Curtiss, C. W. Kern, and R. L. Matcha, Journal of  Chemical  Physics,  63, 1621 (1975) 

1974

461.  Molecular Orbital Structures and Energies for Organic Molecule and Cations, W. A. Lathan, L. A. Curtiss, W. J. Hehre, J. B. Lisle, and   J. A. Pople;   Progress in Physical Organic Chemistry,  11, 175 (1974)

1973

462. Calculation of Some Vibrational Properties of the Complex Between HCN and HF, L. A. Curtiss and J. A. Pople;   Journal of  Molecular Spectroscopy, 48, 413 (1973)

1972

463. Restrictions on the Applicability of the ​‘Whirling’ Coordinates of Cyvin and  Brunvoll, L. A. Curtiss, Journal of Molecular Spectroscopy, 44, 605 (1972).

1971

464. Spontaneous Ionization of a Hydrogen Atom in an Electric Field. I.,  J. O. Hirschfelder and L. A. Curtiss, Journal of  Chemical  Physics, 55, 1395 (1971).
465. Molecular Orbital Theory of the Electronic Structure of Organic Compounds X.  A Systematic Study of Geometries and Energies of AH_n Molecules and Cations, W. A. Lathan, W. J. Hehre, L. A. Curtiss, and J. A. Pople, Journal of the American  Chemical  Society,  93, 6377 (1971).
466. Theory of the Ionization of Ethane W. A. Lathan, L. A. Curtiss, and J. A. Pople,  Molecular Physics,  22, 1081 (1971)

1968

467. Hyperfine Splitting of the Interaction Energy in H + D and D + D, M.B. Milleur, L. A. Curtiss, M. Twerdochilb, and J. O. Hirschfelder; Journal of Chemical  Physics, 48, 4261 (1968).