Skip to main content
Materials Science Division

Larry A. Curtiss’ Publication List

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/​10​.​1038​/​s​41560​-​018​-​0214-0
  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). DOI10.1021/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, 502506 (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

  1. 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 (2017DOI: 10.1007/s12274-017-1529-z
  2. 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
  3. 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
  4. 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
  5. 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, 3187131878 (2017) DOI: 10.1021/acsami.7b08962
  6. 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. AichM. 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
  7. 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, 10311038 (2016) doi:10.1038/nnano.2016.207
  8. 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, 3436034371 (2016) DOI: 10.1021/acsami.6b11358
  9. 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
  10. 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).
  11. 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).
  12. 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.
  13. 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).
  14. 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).
  15. 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).
  16. 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, 33753379 (2017) DOI: 10.1021/acs.chemmater.7b00068
  17. 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
  18. 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, 96579661 (2017), DOI: 10.1021/acs.jpcc.6b12950
  19. 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).
  20. 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
  21. 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.  164E3696-E3701 (2017) doi: 10.1149/2.0721711jes 
  22. 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, 237245 (2017) DOI: 10.1021/acs.jpcc.6b11473

2016

  1. 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, 8,42354241 (2016). DOI:10.1002/cssc.201500960
  2. 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). DOI10.1039/C5EE02340H
  3. 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).
  4. 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).
  5. 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 , 21672175 (2016).
  6. 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).
  7. 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
  8. 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
  9. 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
  10. 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, 1424414251 (2016).
  11. 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 84618471 (2016).
  12. 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 25292539 DOI: 10.1021/acs.chemmater.5b04053
  13. 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, 26632673 (2016). DOI: 10.1021/acs.nanolett.6b00318
  14.  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, 1453114538  (2016). DOI: 10.1021/acs.jpcc.6b04263.
  15. 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
  16. 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, 503509 (2016). DOI: 10.1021/acsenergylett.6b00194
  17. 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). 
  18. 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
  19. 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
  20. 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
  21. 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

  1. 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)).
  2. 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), 46754679 (2015).
  3. 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).
  4. 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), 10411046  (2015).  DOI: 10.1021/nl503943z     
  5. 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
  6. 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
  7.  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, 41294137 (2015), 10.1021/acsnano.5b00267
  8. 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, 42614268  (2015) 10.1021/nl504425h
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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 
  14. 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
  15. 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
  16. 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).
  17. 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).
  18. 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, 2015DOI: 10.1021/acscatal.5b01779
  19. 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, 1139711405 DOI 10.1021/acs.jpca.5b07025
  20. 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. Physcial Chemistry Letters, 6, 283-291 (2015) DOI: 10.1021/jz502319n
  21. 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).
  22. 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
  23. 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

  1. 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  
  2. 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
  3. 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
  4. 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, DOI10.1039/C4CP02690J  Published online 12 Aug 2014  (Invited article)
  5. 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, 2014DOI: 10.1021/jp5060777
  6. 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.
  7.  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)
  8. 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)
  9. 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
  10. 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
  11. 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,  61929919307 (2014DOI: 10.1021/am505351s
  12. 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 
  13. 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
  14. 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)
  15. 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, 27052710 (2014) DOI: 10.1021/jz501323
  16.  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 (2014DOI: 10.1002/cphc.201402130
  17.  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, 43924404  (2014) DOI: 10.1021/jp503702t
  18. 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
  19. 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, 10911098 (2014DOI: 10.1021/cs401116
  20.  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)
  21. 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, 813819 (2014) DOI: 10.1021/jz500084e
  22. 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, 104111 (2014) DOI: 10.1016/j.carbon.2013.10.059
  23.  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, 23992409  (2014) DOI: 10.1021/nn405921t
  24.  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, 5159 (2014DOI: 10.1016/j.susc.2013.12.001
  25. 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
  26. 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

  1. 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 
  2. 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  
  3.  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   
  4. 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  (2013DOI: 10.1039/c3ee24414h  
  5.  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
  6.  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 
  7. 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
  8. 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.       
  9. 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  
  10. 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, 153764-3771   (2013). DOI: 10.1039/c3cp00069a
  11. 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 
  12. 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, 19081914 (2013) DOI: 10.1021/cs400483q
  13. 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
  14. 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
  15. 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), 1536415372  (Oct, 2013). DOI: 10.1021/ja403199
  16. 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
  17. 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

  1. Photocatalytic Two-Electron Reduction of CO2 on Anatase (101) Surfaces, H. He, P. Zapol, L. A. Curtiss, Energy and Environment, 5, 6196-6205  (2012).
  2. 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).
  3. 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).
  4. 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).
  5. 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).
  6. 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).
  7. 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).
  8. 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)
  9. 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).
  10. 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).
  11. 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).
  12. 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).
  13. 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
  14. 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
  15. 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 28452850 September 14, 2012 10.1021/jz3011546
  16. 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, 2012DOI: 10.1021/jp306024f
  17. Theoretical Studies of UNCD Properties, S. Adiga, P. Zapol, and L. A. Curtiss, in Ultrananocrystalline Diamond, 2nd Edition, O. Shenderova and D. M. Gruen, Eds, Chapter 3 pp 85-102, Elsevier (2012).
  18. 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).
  19. 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
  20. Thermochemistry and reaction barriers for the formation of Levoglucosenone from Cellulose, R. S. Assary, L. A. Curtiss, ChemCatChem, 4,   200-205 (2012)  (Journal Cover)
  21. 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

  1. 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).
  2. 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).
  3. 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)
  4. 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).
  5. 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).
  6. 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).
  7. 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).
  8. 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).
  9. Gn-Theory, L. A. Curtiss, P. C. Redfern, K. Raghavachari,  WIREs Computational Molecular Science, WIREs Computational Molecular Science, 1, 810-825 (2011),  invited review.
  10. 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.
  11. 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)
  12. 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).  
  13. 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

  1. 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),
  2.  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, 1034210348 (2010).
  3. Atomic Layer Deposition of Nanoporous Biomaterials, R. J. Narayan, S. P. Adiga, M. J. Pellin, L. A. Curtiss, S. Stafslien, B. Chisholm,  N. Monteiro-Rivière, R. L. Brigmon, J. W. Elam, Materials Today, 13, 60 (2010).
  4. 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).
  5. 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).
  6. Assessment of Gaussian-4 Theory for Energy Barriers, L. A. Curtiss, P. C. Redfern, K. Raghavachari, Chem. Phys. Lett. 499 168 (2010).
  7. 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-Rivière, J. W. Elam, Philosophical Transactions of the Royal Society A – Mathematical Physical and Engineering Sciences, 368, 2033 (2010).
  8. 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).
  9. 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)
  10.  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).
  11. 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)
  12. 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

  1. 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.
  2. 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),
  3. 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).
  4. 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).
  5. 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).
  6. 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.
  7. Monomeric Vanadium Oxide on a Theta-Al2O3 Support: A Combined Experimental/Theoretical Study, J. Phys. Chem. 113, 8836 (2009) .
  8. 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

  1.  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)
  2. 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

  1. 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).
  2. 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).
  3. 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).
  4. Gaussian-4 Theory, L. A. Curtiss, P. Redfern, and K. Raghavachari, J. Chem. Phys., 126, 084108 (2007).
  5. 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).
  6.  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).
  7. 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).
  8.  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).]
  9. Modeling the preferred shape, orientation, and aspect ratio of gold nanorods, A. S. Barnard and L. A. Curtiss, J. Mat. Chem. 17, 3315 (2007).
  10. 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).
  11. 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).
  12. 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

  1. 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).
  2.  Predicting the Shape and Structure of Face Centered Cubic Gold Nanocrystals <3nm, A. S. Barnard and L. A. Curtiss, ChemPhysChem 7, 1544 (2006).
  3. 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. 96075506 (2006).
  4. Atomistic simulations of amorphous alumina surfaces, S. P. Adiga, P. Zapol, L. A. Curtiss, Phys. Rev. B 74 064204 (2006).
  5. 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).
  6. 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

  1. 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).
  2. 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).
  3. 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).
  4. 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).
  5. 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)
  6. 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).
  7. 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).
  8. 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).
  9. 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).
  10. Prediction of TiO2 Nanoparticle Phase and Shape Transitions Controlled by Surface Chemistry, A. S. Barnard and L. A. Curtiss, Nanoletters, 5 1261 (2005).
  11. 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). 
  12. 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.
  13. 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).
  14.  Computational Nano-morphology: Modeling Shape As Well As Size, A. S. Barnard and L. A. Curtiss, Reviews On Advanced Materials Science 10, 105 (2005).
  15. 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).
  16. 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).
  17. 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

  1. 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).
  2.  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).
  3. 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)
  4. 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).
  5. 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).
  6. L. A. Curtiss and M. S. Gordon, Computational Materials Chemistry:  Methods and Applications, (Kluwer Academic Publishers, Dordrecht, 2004).

2003

  1. 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)
  2. 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).
  3. 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).
  4.  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).
  5. 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
  6. Carbon Dimers on the Diamond (100) Surface: Growth and Nucleation, M. Sternberg, P. Zapol, L. A. Curtiss, Phys. Rev. B 68, 205330 (2003).

2002

  1. 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).
  2. 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).
  3. 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.
  4. 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).
  5. 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).
  6. 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(207258-7260 (2002). 
  7. Gaussian-3 and related methods for accurate thermochemistry. L. A. Curtiss and K. Raghavachari, Theor. Chem. Acc. 108 61-70 (2002).
  8. 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

  1.  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).
  2. 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).
  3. 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„1053034-3038 (2001).
  4. 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).
  5. 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).
  6. 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).
  7. 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).
  8. 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).
  9. 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, 1149287, (2001).
  10. 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. 22976 (2001),
  11. 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, 115718 (2001).
  12. 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).
  13. Electron Affinities of Germanium Anion Clusters Gen (n = 2-5), P. W. Deutsch, L. A. Curtiss, J.-P. Blandeau, Chem. Phys. Lett., 344101 2001).
  14. 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).
  15. 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).
  16. 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

  1. 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).
  2. 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.
  3. 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).
  4. 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).
  5. Ab Initio Molecular Orbital Study of Fe2Cl6 and FeAlCl6, G. Scholz and L. A. Curtiss, Theochem, 507, 245 (2000).
  6. Computational Studies of Lithium Affinities Containing Zeolitic Fragments, Y. C. Lee, L. A. Curtiss, M. A. Ratner, and D. F. Shriver, Chemical Physics Letters, 321463-468 (2000).
  7. 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,196th Meeting of the Electrochemical Society Meeting, Proc. - Electrochem. Soc.  (2000),  99-32(Diamond Materials),  185-190.
  8. 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).
  9. 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, A1045850-5854  (2000).
  10. 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).
  11. 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.
  12. Periodic Ab Initio Calculations of Orthoboric Acid. P. Zapol, L. A. Curtiss, and A. Erdemir, Journal of Chemical Physics 113(8), 3338-3343 (2000).
  13. 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

  1. 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).
  2. 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).
  3. 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).
  4. 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).
  5. 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).
  6. 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).
  7. 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).
  8. 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).
  9. 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).
  10. 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).
  11. 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).
  12. 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.
  13. **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).
  14. 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).
  15. 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).
  16. 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 12th 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.
  17.  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 12th 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.
  18. 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

  1. 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).
  2. 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).
  3. Li+-Diglyme Complexes: Barriers to Lithium Cation Migration, A. Sutjianto and L. A. Curtiss, Journal of Physical Chemistry 102, 968-974 (1998).
  4. 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). 
  5. 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). 
  6. 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. 193rd Meeting of the Electrochemical Society  Volume 98-8, pp. 509-518 (1998).
  7. 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).
  8. 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 11th Symposium on Molten Salts, Electrochem. Soc. (1998), 98-11(Molten Salts XI), 341-350.
  9. 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).
  10. 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).
  11. 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).
  12. 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.
  13. 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).
  14. 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

  1. 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).  
  2. 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).
  3. Theoretical Study of the Potential Energy Surface of Diglyme,  A. Sujianto and L. A. Curtiss, Chemical Physics Letters264, 127-133 (1997).
  4. 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).
  5. 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).
  6. Accurate density functional thermochemistry for larger molecules, K. Raghavachari, B. B. Stefanov, L. A. Curtiss, Molecular Physics 91, 555-559 (1997).
  7. Binding Energies of Germanium Clusters, P. W. Deutsch, L. A. Curtiss, and J.-P. Blaudeau, Chemical Physics Letters 270, 413 (1997).
  8. 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).
  9. 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).
  10. 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).
  11. 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 Chemistry60, 943 (1997)
  12. 1996
  13.  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).
  14. 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).
  15. 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).
  16. 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).   
  17. 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). 
  18. 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).
  19. 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).
  20. 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

  1. 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).
  2. 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.
  3. 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).    
  4. 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.   
  5. 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).   
  6. Superexchange Pathway Calculation of Electronic Coupling Through Cyclohexane Spacers, L. A. Curtiss, C. A. Naleway, and J. R. Miller, Journal of Physical Chemistry99, 1182 (1995). 
  7. Energies of C2H5O and C2H5O+ Isomers, L. A. Curtiss, D. J. Lucas, and J. A. Pople, Journal of Chemical Physics, 102, 3292 (1995). 
  8. 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). 
  9. 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. 9th International  Symosium on Molten Salts, San Francisco, CA, May 22-27,  Volume 94-3, (1994, Pennington, NJ) pp 728-735.
  10. 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). 
  11. 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). 
  12. 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).  
  13. 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  Society142, L87 (1995). 
  14. 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 Physics103, 4192 (1995). 
  15. 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

  1. 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). 
  2. 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 Physics81, 409 (1994). 
  3. 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). 
  4. 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

  1. Gaussian-2 Theory Using Reduced Moller-Plesset Orders, L. A. Curtiss, K. Raghavachari, and J. A. Pople, Journal of Chemical Physics 98, 1293 (1993). 
  2. The Vapour Phase Complex HF-AlF3: A New Molecular Orbital Study, L. A. Curtiss and G. Scholz, Chemical Physics Letters, 205, 550 (1993). 
  3. 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). 
  4. 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
  5. 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). 
  6. 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
  7. 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 
  8. 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 
  9. 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). 
  10. 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). 
  11. Theoretical Study of the Silicon-Oxygen Hydrides SiOHn(n=0-4) and SiOHn+ (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). 
  12. The Accurate Determination of Enthalpies of Formation, L. A. Curtiss, K. Raghavachari, and J. A. Pople, Chemical Physics Letters  214, 183 (1993). 

1992

  1. 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). 
  2. 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). 
  3. 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). 
  4. 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). 
  5. 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). 
  6. 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). 
  7. 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). 
  8. 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). 
  9. 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 Physics97, 2733 (1992). 
  10. Theoretical Study of the Organosulfur Systems CSHn (n=0-4) and CSHn+: Dissociation Energies, Ionization Energies, and Enthalpies of Formation, L. A. Curtiss, R. H. Nobes, J. A. Pople, and L. Radom, Journal of Chemical Physics97, 6766 (1992). 
  11.  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

  1. 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 Society138, 2032 (1991).  
  2. 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  Materials179-181, 859 (1991).  
  3. Boron Dimer: Dissociation Energy and Ionization Potentials, P. W. Deutsch, L. A. Curtiss, and J. A. Pople, Chemical Physics Letters, 174, 33 (1990).  
  4. Bonding of a Water Molecule to Copper Atom, L. A. Curtiss and E. Bierwagen, Chemical Physics Letters, 176, 417 (1991).  
  5. 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). 
  6. Theoretical Study of Si2Hn (n=0-6) and Si2Hn+ (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). 
  7. 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). 
  8. A Re-examination of the Be-OH2 Complex, L. A. Curtiss and J. A. Pople, Chemical Physics Letters, 185, 159 (1991). 
  9. The Energy of N2H2 and Related Compounds, J. A. Pople and L. A. Curtiss, Journal of Chemical Physics, 95, 4385 (1991). 
  10. Predicted Proton Affinities of H3SiO-, H3SiOH, H3SiOH3, and H3SiOAlH3- , L. A. Curtiss, H. Brand, J. B. Nicholas, and L. E. Iton, Chemical Physics Letters, 184, 215 (1991). 
  11. Energies of CH2OH, CH3O, and Related Compounds,  L. A. Curtiss, D. Kock, J. A. Pople, Journal of Chemical Physics, 95, 4040 (1991). 
  12. 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). 
  13. Theoretical Study of Methyl Hypofluorite (CH3OF) and Related Compounds, L. A. Curtiss and J. A. Pople, Journal of Chemical Physics, 95, 7962(1991). 

1990

  1. Oxygen Stoichiometry, Structural Transitions, and Thermodynamic Behavior of the YBa2Cu3Ox 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).   
  2. Theoretical Study of GeHn, AsHn, and SeHn: Bond Dissociation Energies, R. C. Binning, Jr. and L. A. Curtiss, Journal of Chemical Physics, 92, 1860 (1990).  
  3. Theoretical Study of GeHn, AsHn, and SeHn: Ionization Energies, R. C. Binning, Jr. and L. A. Curtiss, Journal of Chemical Physics, 92, 3688 (1990).  
  4. Compact Contracted Basis Sets for Ga-Kr, R. C. Binning, Jr. and L. A. Curtiss, Journal of Computational Chemistry, 11 1206 (1990).  
  5. 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).  
  6. Nonadditivity of Interaction in Hydrated Cu+ and Cu2+ Clusters, L. A. Curtiss and R. Jurgens, Journal of Physical Chemistry, 94, 5509 (1990).  
  7. 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

  1. Basis Set Additivity in Calculation of Ionization Potentials of AHn Compounds, L. A. Curtiss and J. A. Pople, Journal of Chemical Physics, 90, 603 (1989).  
  2. A Theoretical Study of the Energy of Hypofluorous Acid HOF, J. A. Pople and L.A. Curtiss, Journal of Chemical Physics, 90, 2833 (1989).  
  3. 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).  
  4. Many-Body Effects in Ion-Water Interactions: Fe3+ in Water, L. A. Curtiss, J. W. Halley, and J. Hautman, Chemical Physics, 133, 89 (1989).  
  5. Theoretical Study of B2H4+ and B2H4, L. A. Curtiss and J. A. Pople, Journal of Chemical Physics90, 4314 (1989).  
  6. 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 Physics90 , 5622 (1989).  
  7. 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).  
  8. Theoretical Study of B2H3+, B2H2+, and B2H+   L. A. Curtiss and J. A. Pople, Journal of Chemical Physics 91, 4809 (1989).  
  9. 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).  
  10. 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).  
  11. Theoretical Study of B2H5, L. A. Curtiss and J. A. Pople, Journal of Chemical Physics 91, 4189 (1989).  
  12. Theoretical Investigation of Intra-atomic Electronic Excitation Energies of Divalent Cu,   L. A. Curtiss and S. W. Tam, Physical Review B41, 1824(1990).  
  13. Some Aspects of the Nonstoichiometric and Thermodynamic Behavior of the YBa2Cu3Ox System, M. Tetenbaum, L. Curtiss, B. Czech, B. Tani, and M. Blander, Materials Research Society Proceeding, Vol. 156, 83 (1989). 
  14. Further Theoretical Studies of B2H4 and B2H4+ ,  L. A. Curtiss and J. A. Pople, Journal of Chemical Physics, 91, 5118 (1989).  

1988

  1. Theoretical Studies of Copper Oxide Clusters: Prediction of an Electronically Driven Phase Separation in YBa2Cu3Ox, 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).  
  2. Theoretical Thermochemistry 4. Ionization Energies and Proton Affinities of AHn 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).  
  3. Valence Fluctuations in YBa2Cu3O7-x, L. A. Curtiss, T. O. Brun, and D. M. Gruen, Inorganic Chemistry, 27, 1421 (1988).  
  4. Theoretical Enthalpies of Formation of SiHn and SiHn+ (n = 1-4), L. A. Curtiss and J. A. Pople, Chemical Physics Letters, 144, 38 (1988).  
  5. Thermodynamic Properties of Gas Phase Hydrogen-Bonded Complexes, L. A. Curtiss and M. Blander, Chemical Reviews88, 827 (1988).  
  6. Intermolecular Interactions from a Natural Bond Orbital, Donor-Acceptor Viewpoint, A. E. Reed, L. A. Curtiss and F. Weinhold, Chemical Reviews, 88, 899 (1988).  
  7. 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).  
  8. A Theoretical Study of the Energies of BHn Compounds, L. A. Curtiss and J. A. Pople,  Journal of Chemical Physics, 89, 614 (1988).  
  9. A Theoretical Study of B2H5+, B2H6+, and B2H6, L. A. Curtiss and J. A. Pople, Journal of Chemical Physics, 89, 4875 (1988).  
  10. Theoretical Studies of CuO Clusters Representing YBa2Cu3Ox, L. A. Curtiss and A. Shastri; in High Temperature Superconductivity - The First Two Years (Gordon and Breach Science Publishers), pp 373-378 (1988).  
  11. Theoretical Investigation of Possible Low-Lying ElectronicExcitations in YBa2Cu3O7-x    L. A. Curtiss and S. Y. Tam, Journal Materials Research3, 1272 (1988).  

1987

  1. Theoretical Thermochemistry 2. Ionization Energies and ProtonAffinities of AHn 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 Chemistry91, 155 (1987).  
  2. Theoretical Investigation of Na and Mg Atom Complexes with H2O, L. A. Curtiss, E. Kraka, J. Gauss, and D. Cremer, Journal of Physical Chemistry91, 1080 (1987).  
  3. 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 Physics86, 2319 (1987).  
  4. 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 Society109, 4118 (1987).  
  5. A Theoretical Study of the Inversion Barrier in NF3+, L. A. Curtiss, Chemical Physics Letters136, 566 (1987).   
  6. Theoretical Thermochemistry 3. A Modified Procedure for Ionization of AHn Species   J. A. Pople and L. A. Curtiss; Journal of Physical Chemistry, 91, 3637 (1987).  
  7. 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).  
  8. 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

  1. Theoretical Studies of the Interaction of H2O with Small Clusters of Beryllium Atoms, L. A. Curtiss and J. A. Pople, International Journalof  Quantum  ChemistryS19, 613    (1986). 
  2. 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 Physics84375 (1986). 
  3. 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 Physics84, 5688, (1986). 
  4. Theoretical Studies of O2-(H2O )n Clusters, L. A. Curtiss, C. A. Melendres, A. E. Reed, and F. Weinhold, Journal of  Computational Chemistry7, 294 (1986).  
  5. 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 Chemistry90, 56 (1986).  
  6. 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

  1. 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). 
  2. Investigation of the Differences in Stability of the OC… and COHF Complexes   L. A. Curtiss, D. J. Pochatko, A. E. Reed, and F. Weinhold, Journal of  Chemical  Physics82, 2679 (1985). 
  3. Theoretical Investigation of Li and Be Atom Complexes with H2O, L. A. Curtiss and J. A. Pople, Journal of Chemical  Physics82, 4230 (1985).  

1984

  1. A Theoretical Study of the Solvation of O2 in Water, L. A. Curtiss and C. M. Melendres,   Journal of Physical Chemistry88, 1325 (1984). 
  2. Photoelectron Spectrum of B2O2 , B. Ruscic, L. A. Curtiss, and J. Berkowitz, Ann. Israel Phys. Soc.  6 170 (1984). 
  3. 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 Physics80, 2022 (1984). 
  4. Ab Initio Molecular Orbital Study of the Potential Energy Surface of the N2HN2 + H System, L. A. Curtiss, D. L. Drapcho, and J. A. Pople;   Chemical Physics Letters103, 437 (1984
  5. Photoelectron Spectrum of B2O2, B. M. Ruscic, L. A. Curtiss, and J. Berkowitz;   Journal of Chemical Physics80, 3962 (1984). 
  6. Energetics of Reaction of Al3+ with O2- in an Alkali Halide Environment: Comparisons of  Ab Initio MolecularOrbital Calculations with Molten Salt Data, L.A. Curtiss and M. Blander, Journal of Electrochemical Society131, 2271 (1984). 
  7. Theoretical Investigation into the Nature of the Second Vertical Ionic State of the Water Dimer   L. A. Curtiss, Chemical  Physics Letters112, 409 (1984). 

1983

  1. 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 Physics78, 3303 (1983). 
  2. Ab Initio Molecular Orbital Calculations of the First Two Adiabatic Ionizations of the Water Dimer, L. A. Curtiss, Chemical Physics Letters96, 442 (1983). 
  3. 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

  1. 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 Letters86, 467 (1982
  2. Molecular Orbital Calculation of Migration Barriers in the LiAlF4 and MgAlF5 Complexes    L. A. Curtiss, Inorganic Chemistry21, 4100 (1982
  3. An  Ab Initio Molecular Orbital Study of the First Two Bands in the Photoelectron Spectrum of Hydroxylamine (NH2OH), L. A. Curtiss, Journal of Chemical Physics77, 3604 (1982). 
  4. Ab Initio Molecular Orbital Studies of the Structure and Stability of the BeAl2F8 Complex,    L.A. Curtiss and A. Heinricher, International Journal of Quantum ChemistryS16, 285 (1982).

1981

  1. 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 Thermophysics2, 115 (1981
  2. 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
  3. 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 ChemistryS15, 189 (1981). 
  4. 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 8th Thermophysical Properties Symposium (1981) pp. 269-272
  5. 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 Chemistry86, 1120 (1981)  

1980

  1. Ab Initio Molecular Orbital Calculations of Beryllium and Magnesium Atom Reactions with Water, L. A. Curtiss and D. J. Frurip, Chemical Physics Letters75, 69 (1980). 
  2. 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 Society102, 2610 (1980). 
  3. 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). 
  4. 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 16th International Thermal Conductivity Conference (1980). 
  5. Thermal Conductivity Measurements and Molecular Association in Ethanol Vapor, D. J. Frurip, L. A. Curtiss, and M. Blander, The Proceedings of the 16th International Thermal Conductivity Conference (1980). 

1979

  1. Ab Initio Calculation of the Structure and Intermolecular Vibrational Frequencies of the H3CCNHF Complex, L. A. Curtiss, Journal of Molecular Structure, 54, 239 (1979). 
  2. 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 Physics71, 2703 (1979). 
  3. Ab Initio Molecular Orbital Studies of the Structure and Potential Energy Surface of LiAlF4 Complex, L. A. Curtiss, Chemical Physics Letters68, 225 (1979). 
  4. Ab Initio SCF and CI Calculations of the Dipole Moment Function of Ozone, L. A. Curtiss, S. Langhoff, and G. Carney;   Journal of Chemical Physics71, 5016 (1979). 
  5. Thermodynamic Parameters for the Dimer and Evidence for Higher Polymers in Water Vapor, L. A. Curtiss, D. Frurip, and M. Blander;   Proceedings of the 9th International Conference on Steam, Pergamon Press, 521-527 (1979). 

1978

  1. A Study of Dimerization in Water Vapor by Measurement of Thermal Conductivity, L. A. Curtiss, D. Frurip, and M. Blander, Chemical Physics Letters54, 575 (1978). 
  2. 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 Society100, 79 (1978). 
  3. Molecular Orbital Studies of Al2F6 and Al2Cl6 Using a Minimal Basis Set, L. A. Curtiss,    International Journal of Quantum Chemistry14, 709 (1978). 
  4. 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). 
  5. 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 Chemistry82, 2555 (1978). 

1977

  1. Molecular Orbital Studies of Methanol Polymers using a Minimal Basis Set , L. A. Curtiss, Journal of Chemical Physics67, 1144 (1977
  2. 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 PropertiesNBS, Gaithersburg, MD, 721-729 (May 10-12, 1977). 
  3. 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). 
  4. Variational Calculations of Vibrational Properties of Ozone, G. D. Carney, S. R. Langhoff, and L. A. Curtiss, Journal of Chemical Physics66, 3724 (1977). 
  5. 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). 
  6. Molecular Orbital Studies of S2N2, (SN)2, and (SN)3 using a Minimal Basis Set, P. W. Deutsch and L. A. Curtiss, Chemical Physics Letters51, 125 (1977

1976

  1. Ab Initio Calculation of the Force Field of the Hydrogen Fluoride Dimer, L. A. Curtiss and J. A. Pople, Journal of  Molecular Spectroscopy61, 1 (1976
  2. Vibrational Energies for Isotopically Substituted Water: Application to Laser Isotope Separation,    G. K. Carney, L. A. Curtiss, and S. R. Langhoff;   Applied Spectroscopy30(4), 453 (1976
  3. 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 Letters39(3), 588-592 (1976
  4. Improved Potential Functions for Best AB2 Molecules.  I.  Ozone and Water,  G. D. Carney, L. A. Curtiss, and S. R. Langhoff;  Journal of Molecular Spectroscopy61, 371-381 (1976

1975

  1. Ab Initio Calculation of the Vibrational Force Field of the Water Dimer,    L. A. Curtiss and J. A. Pople;   Journal of  Molecular Spectroscopy55, 1 (1975
  2. Analysis of Charge Distribution in Some Alkali Halide Molecules, L. A. Curtiss, C. W. Kern, and R. L. Matcha, Journal of  Chemical  Physics63, 1621 (1975

1974

  1.  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 Chemistry11, 175 (1974)

1973

  1. 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

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

1971

  1. 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).
  2. Molecular Orbital Theory of the Electronic Structure of Organic Compounds X.  A Systematic Study of Geometries and Energies of AHn 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).
  3. Theory of the Ionization of Ethane W. A. Lathan, L. A. Curtiss, and J. A. Pople,  Molecular Physics22, 1081 (1971)

1968

  1. 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).