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Mark S. Gordon, PhD - Publications

Affiliations: 
1970-1992 North Dakota State University, Fargo, ND, United States 
 1992- Chemistry Iowa State University, Ames, IA, United States 
Area:
Quantum Theory
Website:
http://www.chem.iastate.edu/faculty/Mark_Gordon

235 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Alkan M, Xu P, Gordon MS. Many-Body Dispersion in Molecular Clusters. The Journal of Physical Chemistry. A. PMID 31497961 DOI: 10.1021/acs.jpca.9b05977  1
2019 Sattasathuchana T, Xu P, Gordon MS. An Accurate Quantum-Based Approach to Explicit Solvent Effects: Interfacing the General Effective Fragment Potential Method With Electronic Structure Theory. The Journal of Physical Chemistry. A. PMID 31365250 DOI: 10.1021/acs.jpca.9b05801  1
2019 Conrad JA, Kim S, Gordon MS. Ionic liquids from a fragmented perspective. Physical Chemistry Chemical Physics : Pccp. PMID 31359024 DOI: 10.1039/c9cp02836f  0.68
2019 Schoendorff G, Schmidt MW, Ruedenberg K, Gordon MS. Quasi-Atomic Bond Analyses in the Sixth Period: II. Bond Analyses of Cerium Oxides. The Journal of Physical Chemistry. A. PMID 31199636 DOI: 10.1021/acs.jpca.9b04024  0.6
2019 Schoendorff G, West AC, Schmidt MW, Ruedenberg K, Gordon MS. Quasi-Atomic Bond Analyses in the Sixth Period: I. Relativistic Accurate Atomic Minimal Basis Sets for the Elements Cesium to Radon. The Journal of Physical Chemistry. A. PMID 31199630 DOI: 10.1021/acs.jpca.9b04023  0.6
2019 Koseki S, Matsunaga N, Asada T, Schmidt MW, Gordon MS. Spin-Orbit Coupling Constants in Atoms and Ions of Transition Elements:Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron Methods. The Journal of Physical Chemistry. A. PMID 30817150 DOI: 10.1021/acs.jpca.8b09218  0.56
2018 De Silva N, Adreance MA, Gordon MS. Application of a semi-empirical dispersion correction for modeling water clusters. Journal of Computational Chemistry. PMID 30368848 DOI: 10.1002/jcc.25596  0.64
2018 Chan B, Rintelman J, Wood GPF, Radom L, Gordon MS. Solvation of the Glycyl Radical. The Journal of Physical Chemistry. A. PMID 30160481 DOI: 10.1021/acs.jpca.8b06833  0.8
2018 Conrad JA, Pruitt SR, Gordon MS. Proton Transfer in 1,2,4-Triazolium Dinitramide: Effect of Aqueous Microsolvation. The Journal of Physical Chemistry. A. PMID 30129759 DOI: 10.1021/acs.jpca.8b06348  1
2018 Schoeberle L, Guidez EB, Gordon MS. Benchmarking of the R Anisotropic Dispersion Energy Term on the S22 Dimer Test Set. The Journal of Physical Chemistry. A. PMID 29965762 DOI: 10.1021/acs.jpca.8b04451  1
2018 Kim S, Kaliszewski CM, Guidez EB, Gordon MS. Benchmarking the Effective Fragment Potential Dispersion Correction on the S22 Test Set. The Journal of Physical Chemistry. A. PMID 29601202 DOI: 10.1021/acs.jpca.7b11628  1
2018 Duchimaza Heredia JJ, Ruedenberg K, Gordon MS. Quasi-Atomic Bonding Analysis of Xe-Containing Compounds 
. The Journal of Physical Chemistry. A. PMID 29533624 DOI: 10.1021/acs.jpca.8b00115  0.6
2017 West AC, Duchimaza-Heredia JJ, Gordon MS, Ruedenberg K. Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital Analyses. The Journal of Physical Chemistry. A. PMID 29135255 DOI: 10.1021/acs.jpca.7b07054  0.6
2017 Slipchenko LV, Gordon MS, Ruedenberg K. Dispersion Interactions in QM/EFP. The Journal of Physical Chemistry. A. PMID 29120179 DOI: 10.1021/acs.jpca.7b05875  1
2017 Schmidt MW, Gordon MS. The Effect of Boron Clusters on the Ignition Reaction of HNO3 and Dicynanamide-based Ionic Liquids. The Journal of Physical Chemistry. A. PMID 28922914 DOI: 10.1021/acs.jpca.7b07996  0.56
2017 Schoendorff G, West AC, Schmidt MW, Ruedenberg K, Wilson AK, Gordon MS. Relativistic Ab Initio Accurate Minimal Basis Sets: Quantitative LUMOs and Oriented Quasi-Atomic Orbitals for The Elements Li - Xe. The Journal of Physical Chemistry. A. PMID 28406302 DOI: 10.1021/acs.jpca.7b01916  0.96
2017 Guidez EB, Gordon MS. Dispersion Interactions in Water Clusters. The Journal of Physical Chemistry. A. PMID 28379001 DOI: 10.1021/acs.jpca.6b11403  1
2017 Bertoni C, Slipchenko LV, Misquitta AJ, Gordon MS. Multipole Moments in the Effective Fragment Potential Method. The Journal of Physical Chemistry. A. PMID 28211686 DOI: 10.1021/acs.jpca.7b00682  1
2017 Zahariev F, De Silva N, Gordon MS, Windus TL, Dick-Perez M. ParFit: a Python-based object-oriented program for fitting molecular mechanics parameters to ab-initio data. Journal of Chemical Information and Modeling. PMID 28169538 DOI: 10.1021/acs.jcim.6b00654  0.76
2017 West AC, Schmidt MW, Gordon MS, Ruedenberg K. Intrinsic Resolution of Molecular Electronic Wave Functions and Energies in Terms of Quasi-atoms and Their Interactions. The Journal of Physical Chemistry. A. PMID 28134532 DOI: 10.1021/acs.jpca.6b10911  0.6
2016 Yanai K, Ishimura K, Nakayama A, Schmidt MW, Gordon MS, Hasegawa JY. Electronic Polarization Effect of the Water Environment in Charge-Separated Donor-Acceptor Systems: An Effective Fragment Potential Model Study. The Journal of Physical Chemistry. A. PMID 27966940 DOI: 10.1021/acs.jpca.6b10552  0.56
2016 Kudo T, Taketsugu T, Gordon MS. Ab initio Molecular Dynamics Study of H2 Formation Inside POSS Compounds. 2. The Effect of an Encapsulated Hydrogen Molecule. The Journal of Physical Chemistry. A. PMID 27704823 DOI: 10.1021/acs.jpca.6b07907  0.32
2016 Zhang Y, Schmidt MW, Kumari S, Gordon MS, Yang DS. Threshold Ionization and Spin-Orbit Coupling of Ceracyclopropene Formed by Ethylene Dehydrogenation. The Journal of Physical Chemistry. A. PMID 27548080 DOI: 10.1021/acs.jpca.6b07396  1
2016 Bertoni C, Gordon MS. Analytic gradients for the Effective Fragment Molecular Orbital method. Journal of Chemical Theory and Computation. PMID 27462826 DOI: 10.1021/acs.jctc.6b00337  0.8
2016 Carlin CM, Gordon MS. Ab Initio Investigation of Cation Proton Affinity and Proton Transfer Energy for Energetic Ionic Liquids. The Journal of Physical Chemistry. A. PMID 27397644 DOI: 10.1021/acs.jpca.6b02990  1
2016 Roskop LB, Valeev EF, Carter EA, Gordon MS, Windus TL. A Spin-free [2]R12 Basis Set Incompleteness Correction to the Local Multi-Reference Configuration Interaction and the Local Multi-Reference Average Coupled Pair Functional Methods. Journal of Chemical Theory and Computation. PMID 27281508 DOI: 10.1021/acs.jctc.6b00315  1
2016 Fedorov DA, Pruitt SR, Keipert K, Gordon MS, Varganov SA. Ab Initio Multiple Spawning Method for Intersystem Crossing Dynamics: Spin-Forbidden Transitions between (3)B1 and (1)A1 States of GeH2. The Journal of Physical Chemistry. A. PMID 27064356 DOI: 10.1021/acs.jpca.6b01406  1
2016 Tomlinson DG, Asadchev A, Gordon MS. A new approach for second-order perturbation theory. Journal of Computational Chemistry. PMID 26940648 DOI: 10.1002/jcc.24319  1
2016 Pruitt SR, Nakata H, Nagata T, Mayes M, Alexeev Y, Fletcher G, Fedorov DG, Kitaura K, Gordon MS. The Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method. Journal of Chemical Theory and Computation. PMID 26913837 DOI: 10.1021/acs.jctc.5b01208  1
2016 McCann BW, Silva N, Windus TL, Gordon MS, Moyer BA, Bryantsev VS, Hay BP. Computer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide Extractants. Inorganic Chemistry. PMID 26883005 DOI: 10.1021/acs.inorgchem.5b02995  1
2016 Gordon MS, Guidez E, Xu P. Derivation and Implementation of the Gradient of the R-7 Dispersion Interaction in the Effective Fragment Potential Method. The Journal of Physical Chemistry. A. PMID 26745447 DOI: 10.1021/acs.jpca.5b11042  1
2015 Brorsen KR, Willow SY, Xantheas SS, Gordon MS. The Melting Temperature of Liquid Water with the Effective Fragment Potential. The Journal of Physical Chemistry Letters. 6: 3555-3559. PMID 26722723 DOI: 10.1021/acs.jpclett.5b01702  1
2015 de Lima Batista AP, Zahariev F, Slowing II, Braga AA, Ornellas FR, Gordon MS. Silanol-Assisted Carbinolamine Formation in an Amine-Functionalized Mesoporous Silica Surface: Theoretical Investigation by Fragmentation Methods. The Journal of Physical Chemistry. B. PMID 26670797 DOI: 10.1021/acs.jpcb.5b08446  1
2015 Keipert K, Mitra G, Sunriyal V, Leang SS, Sosonkina M, Rendell AP, Gordon MS. Energy-Efficient Computational Chemistry: Comparison of x86 and ARM Systems. Journal of Chemical Theory and Computation. 11: 5055-61. PMID 26574303 DOI: 10.1021/acs.jctc.5b00713  1
2015 Harabuchi Y, Ono Y, Maeda S, Taketsugu T, Keipert K, Gordon MS. Nontotally symmetric trifurcation of an SN 2 reaction pathway. Journal of Computational Chemistry. PMID 26511597 DOI: 10.1002/jcc.24241  1
2015 Pruitt SR, Brorsen KR, Gordon MS. Ab initio investigation of the aqueous solvation of the nitrate ion. Physical Chemistry Chemical Physics : Pccp. 17: 27027-34. PMID 26412597 DOI: 10.1039/c5cp04445f  1
2015 West AC, Schmidt MW, Gordon MS, Ruedenberg K. A comprehensive analysis in terms of molecule-intrinsic, quasi-atomic orbitals. II. Strongly correlated MCSCF wave functions. The Journal of Physical Chemistry. A. PMID 26376320 DOI: 10.1021/acs.jpca.5b03399  0.8
2015 West AC, Schmidt MW, Gordon MS, Ruedenberg K. A Comprehensive Analysis in Terms of Molecule-intrinsic Quasi-atomic Orbitals. IV. Bond Breaking and Bond Forming along the Dissociative Reaction Path of Dioxetane. The Journal of Physical Chemistry. A. PMID 26371996 DOI: 10.1021/acs.jpca.5b03402  0.8
2015 West AC, Schmidt MW, Gordon MS, Ruedenberg K. A Comprehensive Analysis in Terms of Molecule-intrinsic, Quasi-atomic Orbitals. III. The Covalent Bonding Structure of Urea. The Journal of Physical Chemistry. A. PMID 26371867 DOI: 10.1021/acs.jpca.5b03400  0.8
2015 De Silva N, Zahariev F, Hay BP, Gordon MS, Windus TL. Conformations of Organophosphine Oxides. The Journal of Physical Chemistry. A. 119: 8765-73. PMID 26186383 DOI: 10.1021/acs.jpca.5b04687  1
2015 Gordon MS, Slipchenko LV. Introduction: Calculations on Large Systems. Chemical Reviews. 115: 5605-6. PMID 26104040 DOI: 10.1021/acs.chemrev.5b00285  1
2015 Ghandi K, Findlater AD, Mahimwalla Z, MacNeil CS, Awoonor-Williams E, Zahariev F, Gordon MS. Ultra-fast electron capture by electrosterically-stabilized gold nanoparticles. Nanoscale. PMID 26036895 DOI: 10.1039/c5nr02291f  1
2015 Nakata H, Fedorov DG, Zahariev F, Schmidt MW, Kitaura K, Gordon MS, Nakamura S. Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method. The Journal of Chemical Physics. 142: 124101. PMID 25833559 DOI: 10.1063/1.4915068  1
2015 Findlater AD, Zahariev F, Gordon MS. Combined fragment molecular orbital cluster in molecule approach to massively parallel electron correlation calculations for large systems. The Journal of Physical Chemistry. A. 119: 3587-93. PMID 25794346 DOI: 10.1021/jp509266g  1
2015 Li SL, Truhlar DG, Schmidt MW, Gordon MS. Model space diabatization for quantum photochemistry. The Journal of Chemical Physics. 142: 064106. PMID 25681886 DOI: 10.1063/1.4907038  1
2015 Guidez EB, Gordon MS. Dispersion correction derived from first principles for density functional theory and Hartree-Fock theory. The Journal of Physical Chemistry. A. 119: 2161-8. PMID 25651435 DOI: 10.1021/acs.jpca.5b00379  1
2015 Carlin C, Gordon MS. Ab initio calculation of anion proton affinity and ionization potential for energetic ionic liquids. Journal of Computational Chemistry. 36: 597-600. PMID 25619147 DOI: 10.1002/jcc.23838  1
2015 Conrad JA, Gordon MS. Modeling Systems with π-π Interactions Using the Hartree-Fock Method with an Empirical Dispersion Correction. The Journal of Physical Chemistry. A. 119: 5377-85. PMID 25521599 DOI: 10.1021/jp510288k  1
2015 Brorsen KR, Willow SY, Xantheas SS, Gordon MS. The Melting Temperature of Liquid Water with the Effective Fragment Potential Journal of Physical Chemistry Letters. 6: 3555-3559. DOI: 10.1021/acs.jpclett.5b01702  1
2014 Brorsen KR, Zahariev F, Nakata H, Fedorov DG, Gordon MS. Analytic Gradient for Density Functional Theory Based on the Fragment Molecular Orbital Method. Journal of Chemical Theory and Computation. 10: 5297-307. PMID 26583213 DOI: 10.1021/ct500808p  1
2014 Xu P, Zahariev F, Gordon MS. The R(-7) Dispersion Interaction in the General Effective Fragment Potential Method. Journal of Chemical Theory and Computation. 10: 1576-87. PMID 26580370 DOI: 10.1021/ct500017n  1
2014 Leang SS, Rendell AP, Gordon MS. Quantum Chemical Calculations Using Accelerators: Migrating Matrix Operations to the NVIDIA Kepler GPU and the Intel Xeon Phi. Journal of Chemical Theory and Computation. 10: 908-12. PMID 26580169 DOI: 10.1021/ct4010596  0.56
2014 Roskop LB, Kong L, Valeev EF, Gordon MS, Windus TL. Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure. Journal of Chemical Theory and Computation. 10: 90-101. PMID 26579894 DOI: 10.1021/ct4006773  0.84
2014 Brorsen KR, Pruitt SR, Gordon MS. Surface affinity of the hydronium ion: the effective fragment potential and umbrella sampling. The Journal of Physical Chemistry. B. 118: 14382-7. PMID 25418843 DOI: 10.1021/jp506906w  1
2014 Gaenko A, DeFusco A, Varganov SA, Martínez TJ, Gordon MS. Interfacing the Ab initio multiple spawning method with electronic structure methods in GAMESS: Photodecay of trans-azomethane. The Journal of Physical Chemistry. A. 118: 10902-8. PMID 25329724 DOI: 10.1021/jp508242j  1
2014 Nakata H, Schmidt MW, Fedorov DG, Kitaura K, Nakamura S, Gordon MS. Efficient molecular dynamics simulations of multiple radical center systems based on the fragment molecular orbital method. The Journal of Physical Chemistry. A. 118: 9762-71. PMID 25238592 DOI: 10.1021/jp507726m  1
2014 Harabuchi Y, Keipert K, Zahariev F, Taketsugu T, Gordon MS. Dynamics simulations with spin-flip time-dependent density functional theory: photoisomerization and photocyclization mechanisms of cis-stilbene in ππ* states. The Journal of Physical Chemistry. A. 118: 11987-98. PMID 25181251 DOI: 10.1021/jp5072428  1
2014 Xu P, Gordon MS. Renormalized coupled cluster approaches in the cluster-in-molecule framework: predicting vertical electron binding energies of the anionic water clusters (H2O)(n)(-). The Journal of Physical Chemistry. A. 118: 7548-59. PMID 24874486 DOI: 10.1021/jp5015498  1
2014 Zahariev F, Gordon MS. Nonlinear response time-dependent density functional theory combined with the effective fragment potential method. The Journal of Chemical Physics. 140: 18A523. PMID 24832331 DOI: 10.1063/1.4867271  1
2014 Pruitt SR, Bertoni C, Brorsen KR, Gordon MS. Efficient and accurate fragmentation methods. Accounts of Chemical Research. 47: 2786-94. PMID 24810424 DOI: 10.1021/ar500097m  0.8
2014 Brorsen KR, Zahariev F, Nakata H, Fedorov DG, Gordon MS. Analytic gradient for density functional theory based on the fragment molecular orbital method Journal of Chemical Theory and Computation. 10: 5297-5307. DOI: 10.1021/ct500808p  1
2014 Xu P, Zahariev F, Gordon MS. The R-7 dispersion interaction in the general effective fragment potential method Journal of Chemical Theory and Computation. 10: 1576-1587. DOI: 10.1021/ct500017n  1
2014 Leang SS, Rendell AP, Gordon MS. Quantum chemical calculations using accelerators: Migrating matrix operations to the NVIDIA kepler GPU and the intel xeon phi Journal of Chemical Theory and Computation. 10: 908-912. DOI: 10.1021/ct4010596  1
2014 Roskop LB, Kong L, Valeev EF, Gordon MS, Windus TL. Assessment of perturbative explicitly correlated methods for prototypes of multiconfiguration electronic structure Journal of Chemical Theory and Computation. 10: 90-101. DOI: 10.1021/ct4006773  1
2014 Dieterich JM, Krisiloff DB, Gaenko A, Libisch F, Windus TL, Gordon MS, Carter EA. Shared-memory parallelization of a local correlation multi-reference CI program Computer Physics Communications. 185: 3175-3188. DOI: 10.1016/j.cpc.2014.08.016  1
2013 Gaenko A, Windus TL, Sosonkina M, Gordon MS. Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) Method. Journal of Chemical Theory and Computation. 9: 222-31. PMID 26589025 DOI: 10.1021/ct300614z  1
2013 Asadchev A, Gordon MS. Fast and Flexible Coupled Cluster Implementation. Journal of Chemical Theory and Computation. 9: 3385-3392. PMID 26584094 DOI: 10.1021/ct400054m  1
2013 Pruitt SR, Steinmann C, Jensen JH, Gordon MS. Fully Integrated Effective Fragment Molecular Orbital Method. Journal of Chemical Theory and Computation. 9: 2235-2249. PMID 26583717 DOI: 10.1021/ct4001119  1
2013 West AC, Schmidt MW, Gordon MS, Ruedenberg K. A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions. The Journal of Chemical Physics. 139: 234107. PMID 24359352 DOI: 10.1063/1.4840776  1
2013 Xu P, Gordon MS. Charge transfer interaction using quasiatomic minimal-basis orbitals in the effective fragment potential method. The Journal of Chemical Physics. 139: 194104. PMID 24320313 DOI: 10.1063/1.4829509  1
2013 Yan K, Duchimaza Heredia JJ, Ellern A, Gordon MS, Sadow AD. Lewis base mediated β-elimination and Lewis acid mediated insertion reactions of disilazido zirconium compounds. Journal of the American Chemical Society. 135: 15225-37. PMID 24067161 DOI: 10.1021/ja407950e  1
2013 Devarajan A, Markutsya S, Lamm MH, Cheng X, Smith JC, Baluyut JY, Kholod Y, Gordon MS, Windus TL. Ab initio study of molecular interactions in cellulose Iα. The Journal of Physical Chemistry. B. 117: 10430-43. PMID 23937275 DOI: 10.1021/jp406266u  1
2013 Zahariev F, Leang SS, Gordon MS. Functional derivatives of meta-generalized gradient approximation (meta-GGA) type exchange-correlation density functionals. The Journal of Chemical Physics. 138: 244108. PMID 23822228 DOI: 10.1063/1.4811270  1
2013 De Silva N, Minezawa N, Gordon MS. Excited-state hydrogen atom transfer reaction in solvated 7-hydroxy-4-methylcoumarin. The Journal of Physical Chemistry. B. 117: 15386-94. PMID 23763551 DOI: 10.1021/jp404686c  1
2013 Markutsya S, Devarajan A, Baluyut JY, Windus TL, Gordon MS, Lamm MH. Evaluation of coarse-grained mapping schemes for polysaccharide chains in cellulose. The Journal of Chemical Physics. 138: 214108. PMID 23758359 DOI: 10.1063/1.4808025  1
2013 De Silva N, Willow SY, Gordon MS. Solvent induced shifts in the UV spectrum of amides. The Journal of Physical Chemistry. A. 117: 11847-55. PMID 23758065 DOI: 10.1021/jp402999p  1
2013 Gordon MS, Smith QA, Xu P, Slipchenko LV. Accurate first principles model potentials for intermolecular interactions. Annual Review of Physical Chemistry. 64: 553-78. PMID 23561011 DOI: 10.1146/annurev-physchem-040412-110031  1
2013 Schmidt MW, Gordon MS. The decomposition of hydrazine in the gas phase and over an iridium catalyst Zeitschrift Fur Physikalische Chemie. 227: 1301-1336. DOI: 10.1524/zpch.2013.0404  1
2013 Roskop L, Fedorov DG, Gordon MS. Diffusion energy profiles in silica mesoporous molecular sieves modelled with the fragment molecular orbital method Molecular Physics. 111: 1622-1629. DOI: 10.1080/00268976.2013.780102  1
2013 Pruitt SR, Steinmann C, Jensen JH, Gordon MS. Fully integrated effective fragment molecular orbital method Journal of Chemical Theory and Computation. 9: 2235-2249. DOI: 10.1021/ct4001119  1
2013 Asadchev A, Gordon MS. Fast and flexible coupled cluster implementation Journal of Chemical Theory and Computation. 9: 3385-3392. DOI: 10.1021/ct400054m  1
2013 Pruitt SR, Leang SS, Xu P, Fedorov DG, Gordon MS. Hexamers and witchamers: Which hex do you choose? Computational and Theoretical Chemistry. 1021: 70-83. DOI: 10.1016/j.comptc.2013.06.030  1
2013 Kocia L, Young SM, Kholod YA, Fayer MD, Gordon MS, Rappe AM. Theoretical examination of picosecond phenol migration dynamics in phenylacetylene solution Chemical Physics. 422: 175-183. DOI: 10.1016/j.chemphys.2013.04.015  1
2012 Asadchev A, Gordon MS. New Multithreaded Hybrid CPU/GPU Approach to Hartree-Fock. Journal of Chemical Theory and Computation. 8: 4166-4176. PMID 26605582 DOI: 10.1021/ct300526w  1
2012 Brorsen KR, Minezawa N, Xu F, Windus TL, Gordon MS. Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient. Journal of Chemical Theory and Computation. 8: 5008-12. PMID 26593192 DOI: 10.1021/ct3007869  1
2012 Fletcher GD, Fedorov DG, Pruitt SR, Windus TL, Gordon MS. Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method. Journal of Chemical Theory and Computation. 8: 75-9. PMID 26592869 DOI: 10.1021/ct200548v  1
2012 De Silva N, Njegic B, Gordon MS. Anharmonicity of weakly bound Li(+)-(H2)n (n = 1-3) complexes. The Journal of Physical Chemistry. A. 116: 12148-52. PMID 23157725 DOI: 10.1021/jp306647s  1
2012 Rios D, Schoendorff G, Van Stipdonk MJ, Gordon MS, Windus TL, Gibson JK, de Jong WA. Roles of acetone and diacetone alcohol in coordination and dissociation reactions of uranyl complexes. Inorganic Chemistry. 51: 12768-75. PMID 23146003 DOI: 10.1021/ic3015964  1
2012 Xu P, Gordon MS, Nguyen B. Theoretical study of the binding of silane (SiH4) with borane (BH3), diborane (B2H6), and boron trichloride (BCl3): the role of core-electron correlation. The Journal of Physical Chemistry. A. 116: 11668-72. PMID 23102377 DOI: 10.1021/jp306765b  1
2012 Minezawa N, Gordon MS. Optimizing conical intersections of solvated molecules: the combined spin-flip density functional theory/effective fragment potential method. The Journal of Chemical Physics. 137: 034116. PMID 22830692 DOI: 10.1063/1.4734314  1
2012 Smith QA, Ruedenberg K, Gordon MS, Slipchenko LV. The dispersion interaction between quantum mechanics and effective fragment potential molecules. The Journal of Chemical Physics. 136: 244107. PMID 22755565 DOI: 10.1063/1.4729535  1
2012 Hanson K, Roskop L, Patel N, Griffe L, Djurovich PI, Gordon MS, Thompson ME. Photophysical and electrochemical properties of 1,3-bis(2-pyridylimino)isoindolate platinum(II) derivatives. Dalton Transactions (Cambridge, England : 2003). 41: 8648-59. PMID 22677897 DOI: 10.1039/c2dt30354j  1
2012 Pruitt SR, Fedorov DG, Gordon MS. Geometry optimizations of open-shell systems with the fragment molecular orbital method. The Journal of Physical Chemistry. A. 116: 4965-74. PMID 22524625 DOI: 10.1021/jp302448z  1
2012 Nedd SA, DeYonker NJ, Wilson AK, Piecuch P, Gordon MS. Incorporating a completely renormalized coupled cluster approach into a composite method for thermodynamic properties and reaction paths. The Journal of Chemical Physics. 136: 144109. PMID 22502503 DOI: 10.1063/1.3700801  1
2012 Pruitt SR, Addicoat MA, Collins MA, Gordon MS. The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters. Physical Chemistry Chemical Physics : Pccp. 14: 7752-64. PMID 22482112 DOI: 10.1039/c2cp00027j  1
2012 Leang SS, Zahariev F, Gordon MS. Benchmarking the performance of time-dependent density functional methods. The Journal of Chemical Physics. 136: 104101. PMID 22423822 DOI: 10.1063/1.3689445  0.76
2012 Carlson PJ, Bose S, Armstrong DW, Hawkins T, Gordon MS, Petrich JW. Structure and dynamics of the 1-hydroxyethyl-4-amino-1,2,4-triazolium nitrate high-energy ionic liquid system. The Journal of Physical Chemistry. B. 116: 503-12. PMID 22126259 DOI: 10.1021/jp207840q  1
2012 Gordon MS, Fedorov DG, Pruitt SR, Slipchenko LV. Fragmentation methods: a route to accurate calculations on large systems. Chemical Reviews. 112: 632-72. PMID 21866983 DOI: 10.1021/cr200093j  1
2012 Mayes ML, Fletcher GD, Gordon MS. Towards highly accurate large-scale ab initio calculations using fragment molecular method in GAMESS Proceedings - 2012 Sc Companion: High Performance Computing, Networking Storage and Analysis, Scc 2012. 1335-1336. DOI: 10.1109/SC.Companion.2012.171  1
2012 Asadchev A, Gordon MS. Mixed-precision evaluation of two-electron integrals by Rys quadrature Computer Physics Communications. 183: 1563-1567. DOI: 10.1016/j.cpc.2012.02.020  1
2011 Devarajan A, Windus TL, Gordon MS. Implementation of dynamical nucleation theory effective fragment potentials method for modeling aerosol chemistry. The Journal of Physical Chemistry. A. 115: 13987-96. PMID 21999817 DOI: 10.1021/jp207429r  1
2011 Smith QA, Gordon MS, Slipchenko LV. Effective fragment potential study of the interaction of DNA bases. The Journal of Physical Chemistry. A. 115: 11269-76. PMID 21877717 DOI: 10.1021/jp2047954  1
2011 Schoendorff G, de Jong WA, Van Stipdonk MJ, Gibson JK, Rios D, Gordon MS, Windus TL. On the formation of "hypercoordinated" uranyl complexes. Inorganic Chemistry. 50: 8490-3. PMID 21823574 DOI: 10.1021/ic201080z  1
2011 Roskop L, Gordon MS. Quasi-degenerate second-order perturbation theory for occupation restricted multiple active space self-consistent field reference functions. The Journal of Chemical Physics. 135: 044101. PMID 21806084 DOI: 10.1063/1.3609756  1
2011 Sok S, Willow SY, Zahariev F, Gordon MS. Solvent-induced shift of the lowest singlet π → π* charge-transfer excited state of p-nitroaniline in water: an application of the TDDFT/EFP1 method. The Journal of Physical Chemistry. A. 115: 9801-9. PMID 21793589 DOI: 10.1021/jp2045564  1
2011 Minezawa N, Gordon MS. Photoisomerization of stilbene: a spin-flip density functional theory approach. The Journal of Physical Chemistry. A. 115: 7901-11. PMID 21639100 DOI: 10.1021/jp203803a  0.36
2011 Smith QA, Gordon MS, Slipchenko LV. Benzene-pyridine interactions predicted by the effective fragment potential method. The Journal of Physical Chemistry. A. 115: 4598-609. PMID 21504175 DOI: 10.1021/jp201039b  1
2011 DeFusco A, Ivanic J, Schmidt MW, Gordon MS. Solvent-induced shifts in electronic spectra of uracil. The Journal of Physical Chemistry. A. 115: 4574-82. PMID 21491886 DOI: 10.1021/jp112230f  1
2011 Nagata T, Brorsen K, Fedorov DG, Kitaura K, Gordon MS. Fully analytic energy gradient in the fragment molecular orbital method. The Journal of Chemical Physics. 134: 124115. PMID 21456653 DOI: 10.1063/1.3568010  1
2011 De Silva N, Njegic B, Gordon MS. Anharmonicity of weakly bound M(+)-H2 complexes. The Journal of Physical Chemistry. A. 115: 3272-8. PMID 21446713 DOI: 10.1021/jp111299m  1
2011 Kudo T, Taketsugu T, Gordon MS. Ab initio molecular dynamics study of H2 formation inside POSS compounds. The Journal of Physical Chemistry. A. 115: 2679-91. PMID 21395278 DOI: 10.1021/jp1105778  0.32
2011 Minezawa N, De Silva N, Zahariev F, Gordon MS. Implementation of the analytic energy gradient for the combined time-dependent density functional theory/effective fragment potential method: application to excited-state molecular dynamics simulations. The Journal of Chemical Physics. 134: 054111. PMID 21303096 DOI: 10.1063/1.3523578  0.76
2011 Nagata T, Fedorov DG, Sawada T, Kitaura K, Gordon MS. A combined effective fragment potential-fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin. The Journal of Chemical Physics. 134: 034110. PMID 21261333 DOI: 10.1063/1.3517110  0.72
2011 Smith QA, Gordon MS. Electron affinity of Al13: a correlated electronic structure study. The Journal of Physical Chemistry. A. 115: 899-903. PMID 21218839 DOI: 10.1021/jp109983x  1
2010 Pruitt SR, Fedorov DG, Kitaura K, Gordon MS. Open-Shell Formulation of the Fragment Molecular Orbital Method. Journal of Chemical Theory and Computation. 6: 1-5. PMID 26614313 DOI: 10.1021/ct900442b  1
2010 Asadchev A, Allada V, Felder J, Bode BM, Gordon MS, Windus TL. Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units. Journal of Chemical Theory and Computation. 6: 696-704. PMID 26613300 DOI: 10.1021/ct9005079  1
2010 Ghosh D, Kosenkov D, Vanovschi V, Williams CF, Herbert JM, Gordon MS, Schmidt MW, Slipchenko LV, Krylov AI. Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers. The Journal of Physical Chemistry. A. 114: 12739-54. PMID 21067134 DOI: 10.1021/jp107557p  1
2010 Hanson K, Roskop L, Djurovich PI, Zahariev F, Gordon MS, Thompson ME. A paradigm for blue- or red-shifted absorption of small molecules depending on the site of π-extension. Journal of the American Chemical Society. 132: 16247-55. PMID 20964380 DOI: 10.1021/ja1075162  1
2010 Hodgson JL, Roskop LB, Gordon MS, Lin CY, Coote ML. Side reactions of nitroxide-mediated polymerization: N-O versus O-C cleavage of alkoxyamines. The Journal of Physical Chemistry. A. 114: 10458-66. PMID 20812754 DOI: 10.1021/jp1064165  1
2010 Xantheas SS, Gordon MS. Tribute to Klaus Ruedenberg. The Journal of Physical Chemistry. A. 114: 8489-504. PMID 20718499 DOI: 10.1021/jp105845b  0.56
2010 Schoendorff G, de Jong WA, Gordon MS, Windus TL. Gas phase computational studies on the competition between nitrile and water ligands in uranyl complexes. The Journal of Physical Chemistry. A. 114: 8902-12. PMID 20608719 DOI: 10.1021/jp103227x  1
2010 Arora P, Slipchenko LV, Webb SP, DeFusco A, Gordon MS. Solvent-induced frequency shifts: configuration interaction singles combined with the effective fragment potential method. The Journal of Physical Chemistry. A. 114: 6742-50. PMID 20527868 DOI: 10.1021/jp101780r  1
2010 Roskop L, Gordon MS. ORMAS-SCF study of silicon (100) surface clusters. The Journal of Physical Chemistry. A. 114: 8817-23. PMID 20446752 DOI: 10.1021/jp101800z  1
2010 Njegic B, Raff JD, Finlayson-Pitts BJ, Gordon MS, Gerber RB. Catalytic role for water in the atmospheric production of ClNO. The Journal of Physical Chemistry. A. 114: 4609-18. PMID 20232807 DOI: 10.1021/jp912155a  1
2010 Harmon CW, Grimm RL, McIntire TM, Peterson MD, Njegic B, Angel VM, Alshawa A, Underwood JS, Tobias DJ, Gerber RB, Gordon MS, Hemminger JC, Nizkorodov SA. Hygroscopic growth and deliquescence of NaCl nanoparticles mixed with surfactant SDS. The Journal of Physical Chemistry. B. 114: 2435-49. PMID 20108956 DOI: 10.1021/jp909661q  1
2010 Ge Y, Gordon MS, Battaglia F, Fox RO. Theoretical study of the pyrolysis of methyltrichlorosilane in the gas phase. 3. Reaction rate constant calculations. The Journal of Physical Chemistry. A. 114: 2384-92. PMID 20104926 DOI: 10.1021/jp911673h  1
2010 Kemp DD, Gordon MS. Aqueous solvation of bihalide anions. The Journal of Physical Chemistry. A. 114: 1298-303. PMID 19637899 DOI: 10.1021/jp905086c  1
2010 Li H, Fedorov DG, Nagata T, Kitaura K, Jensen JH, Gordon MS. Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation. Journal of Computational Chemistry. 31: 778-90. PMID 19569184 DOI: 10.1002/jcc.21363  1
2009 Minezawa N, Gordon MS. Optimizing conical intersections by spin-flip density functional theory: application to ethylene. The Journal of Physical Chemistry. A. 113: 12749-53. PMID 19905013 DOI: 10.1021/jp908032x  0.36
2009 Miller Y, Thomas JL, Kemp DD, Finlayson-Pitts BJ, Gordon MS, Tobias DJ, Gerber RB. Structure of large nitrate-water clusters at ambient temperatures: simulations with effective fragment potentials and force fields with implications for atmospheric chemistry. The Journal of Physical Chemistry. A. 113: 12805-14. PMID 19817362 DOI: 10.1021/jp9070339  0.36
2009 Mullin JM, Gordon MS. Water and alanine: from puddles(32) to ponds(49). The Journal of Physical Chemistry. B. 113: 14413-20. PMID 19788284 DOI: 10.1021/jp904826v  0.92
2009 James WH, Müller CW, Buchanan EG, Nix MG, Guo L, Roskop L, Gordon MS, Slipchenko LV, Gellman SH, Zwier TS. Intramolecular amide stacking and its competition with hydrogen bonding in a small foldamer. Journal of the American Chemical Society. 131: 14243-5. PMID 19757786 DOI: 10.1021/ja9054965  1
2009 Mullin JM, Roskop LB, Pruitt SR, Collins MA, Gordon MS. Systematic fragmentation method and the effective fragment potential: an efficient method for capturing molecular energies. The Journal of Physical Chemistry. A. 113: 10040-9. PMID 19739681 DOI: 10.1021/jp9036183  1
2009 Raff JD, Njegic B, Chang WL, Gordon MS, Dabdub D, Gerber RB, Finlayson-Pitts BJ. Chlorine activation indoors and outdoors via surface-mediated reactions of nitrogen oxides with hydrogen chloride. Proceedings of the National Academy of Sciences of the United States of America. 106: 13647-54. PMID 19620710 DOI: 10.1073/pnas.0904195106  1
2009 Nagata T, Fedorov DG, Kitaura K, Gordon MS. A combined effective fragment potential-fragment molecular orbital method. I. The energy expression and initial applications. The Journal of Chemical Physics. 131: 024101. PMID 19603964 DOI: 10.1063/1.3156313  1
2009 Mullin JM, Gordon MS. Alanine: then there was water. The Journal of Physical Chemistry. B. 113: 8657-69. PMID 19485320 DOI: 10.1021/jp901459y  0.92
2009 Gordon MS, Mullin JM, Pruitt SR, Roskop LB, Slipchenko LV, Boatz JA. Accurate methods for large molecular systems. The Journal of Physical Chemistry. B. 113: 9646-63. PMID 19368406 DOI: 10.1021/jp811519x  1
2009 Barnett NJ, Slipchenko LV, Gordon MS. The binding of Ag+ and Au+ to ethene. The Journal of Physical Chemistry. A. 113: 7474-81. PMID 19320464 DOI: 10.1021/jp900372d  1
2009 Slipchenko LV, Gordon MS. Water-benzene interactions: an effective fragment potential and correlated quantum chemistry study. The Journal of Physical Chemistry. A. 113: 2092-102. PMID 19072625 DOI: 10.1021/jp808845b  1
2009 Asadchev A, Bode BM, Gordon MS. Performance of electronic structure calculations on BG/L and XT4 computers Journal of Computational and Theoretical Nanoscience. 6: 1290-1296. DOI: 10.1166/jctn.2009.1177  1
2009 Slipchenko LV, Gordon MS. Damping functions in the effective fragment potential method Molecular Physics. 107: 999-1016. DOI: 10.1080/00268970802712449  1
2009 Ferguson JW, Dudley TJ, Sears KC, McIntyre SM, Gordon MS, Houk RS. Polyatomic ions in inductively coupled plasma-mass spectrometry. Part II: Origins of N2H+ and HxCO+ ions using experimental measurements combined with calculated energies and structures Spectrochimica Acta - Part B Atomic Spectroscopy. 64: 690-696. DOI: 10.1016/j.sab.2009.06.008  1
2009 Li L, Kenny JP, Wu MS, Huck K, Gaenko A, Gordon MS, Janssen CL, Curfman McInnes L, Mori H, Netzloff HM, Norris B, Windus TL. Adaptive application composition in quantum chemistry Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 5581: 194-211. DOI: 10.1007/978-3-642-02351-4_13  1
2009 Kina D, Arora P, Nakayama A, Noro T, Gordon MS, Taketsugu T. Ab Initio QM/MM Excited-State molecular dynamics study of coumarin 151 in water solution International Journal of Quantum Chemistry. 109: 2308-2318. DOI: 10.1002/qua.22157  1
2008 Wood GP, Gordon MS, Radom L, Smith DM. Nature of Glycine and Its α-Carbon Radical in Aqueous Solution: A Theoretical Investigation. Journal of Chemical Theory and Computation. 4: 1788-94. PMID 26620181 DOI: 10.1021/ct8002942  0.8
2008 Njegic B, Gordon MS. Predicting accurate vibrational frequencies for highly anharmonic systems. The Journal of Chemical Physics. 129: 164107. PMID 19045247 DOI: 10.1063/1.2987712  1
2008 Yoo S, Zahariev F, Sok S, Gordon MS. Solvent effects on optical properties of molecules: a combined time-dependent density functional theory/effective fragment potential approach. The Journal of Chemical Physics. 129: 144112. PMID 19045139 DOI: 10.1063/1.2992049  1
2008 Njegic B, Gordon MS. Reaction mechanism of the direct gas phase synthesis of H(2)O(2) catalyzed by Au(3). The Journal of Chemical Physics. 129: 124705. PMID 19045046 DOI: 10.1063/1.2977967  1
2008 Ge Y, Gordon MS, Piecuch P, W?och M, Gour JR. Breaking bonds of open-shell species with the restricted open-shell size extensive left eigenstate completely renormalized coupled-cluster method. The Journal of Physical Chemistry. A. 112: 11873-84. PMID 18959387 DOI: 10.1021/jp806029z  1
2008 Luedtke WD, Landman U, Chiu YH, Levandier DJ, Dressler RA, Sok S, Gordon MS. Nanojets, electrospray, and ion field evaporation: molecular dynamics simulations and laboratory experiments. The Journal of Physical Chemistry. A. 112: 9628-49. PMID 18828572 DOI: 10.1021/jp804585y  1
2008 Zorn D, Lin VS, Pruski M, Gordon MS. Comparison of nitroaldol reaction mechanisms using accurate ab initio calculations. The Journal of Physical Chemistry. A. 112: 10635-49. PMID 18823100 DOI: 10.1021/jp805135p  0.4
2008 Zorn D, Lin VS, Pruski M, Gordon MS. An interface between the universal force field and the effective fragment potential method. The Journal of Physical Chemistry. B. 112: 12753-60. PMID 18795767 DOI: 10.1021/jp8049729  0.4
2008 Kina D, Nakayama A, Noro T, Taketsugu T, Gordon MS. Ab initio QM/MM molecular dynamics study on the excited-state hydrogen transfer of 7-azaindole in water solution. The Journal of Physical Chemistry. A. 112: 9675-83. PMID 18785694 DOI: 10.1021/jp804368p  1
2008 Smith T, Slipchenko LV, Gordon MS. Modeling pi-pi interactions with the effective fragment potential method: the benzene dimer and substituents. The Journal of Physical Chemistry. A. 112: 5286-94. PMID 18476681 DOI: 10.1021/jp800107z  1
2008 Kemp DD, Gordon MS. An interpretation of the enhancement of the water dipole moment due to the presence of other water molecules. The Journal of Physical Chemistry. A. 112: 4885-94. PMID 18473449 DOI: 10.1021/jp801921f  1
2008 Kudo T, Akasaka M, Gordon MS. Ab initio molecular orbital study on the Ge-, Sn-, Zr- and Si/Ge-mixed silsesquioxanes. The Journal of Physical Chemistry. A. 112: 4836-43. PMID 18444638 DOI: 10.1021/jp7114669  1
2008 Sears KC, Ferguson JW, Dudley TJ, Houk RS, Gordon MS. Theoretical investigation of small polyatomic ions observed in inductively coupled plasma mass spectrometry: H(x)CO+ and H(x)N2(+) (x = 1, 2, 3). The Journal of Physical Chemistry. A. 112: 2610-7. PMID 18311946 DOI: 10.1021/jp077209k  1
2008 Velasquez J, Njegic B, Gordon MS, Duncan MA. IR photodissociation spectroscopy and theory of Au+(CO)n complexes: nonclassical carbonyls in the gas phase. The Journal of Physical Chemistry. A. 112: 1907-13. PMID 18266347 DOI: 10.1021/jp711099u  1
2008 Li H, Boatz JA, Gordon MS. Cation-cation pi-pi stacking in small ionic clusters of 1,2,4-triazolium. Journal of the American Chemical Society. 130: 392-3. PMID 18088120 DOI: 10.1021/ja076406u  0.84
2008 Kenny JP, Janssen CL, Gordon MS, Sosonkina M, Windus TL. A component approach to collaborative scientific software development: Tools and techniques utilized by the Quantum Chemistry Science Application Partnership Scientific Programming. 16: 287-296. DOI: 10.3233/SPR-2008-0264  1
2008 Gordon M, Hill DJ. Global transient stability and voltage regulation for multimachine power systems Ieee Power and Energy Society 2008 General Meeting: Conversion and Delivery of Electrical Energy in the 21st Century, Pes. DOI: 10.1109/PES.2008.4596004  1
2008 Zorn D, Lin VSY, Pruski M, Gordon MS. Comparison of nitroaldol reaction mechanisms using accurate ab initio calculations Journal of Physical Chemistry A. 112: 10635-10649. DOI: 10.1021/jp805135p  1
2008 Zorn D, Lin VSY, Pruski M, Gordon MS. An interface between the universal force field and the effective fragment potential method Journal of Physical Chemistry B. 112: 12753-12760. DOI: 10.1021/jp8049729  1
2008 Tejerina B, Gordon MS. Addition of POSS-T8 to the Si(100) surface Journal of Physical Chemistry C. 112: 754-761. DOI: 10.1021/jp073164b  1
2008 Wood GPF, Gordon MS, Radom L, Smith DM. Nature of glycine and its a-carbon radical in aqueous solution: A theoretical investigation Journal of Chemical Theory and Computation. 4: 1788-1794. DOI: 10.1021/ct8002942  1
2008 Shemesh D, Mullin J, Gordon MS, Gerber RB. Vibrational spectroscopy for glycine adsorbed on silicon clusters: Harmonic and anharmonic calculations for models of the Si(1 0 0)-2 × 1 surface Chemical Physics. 347: 218-228. DOI: 10.1016/j.chemphys.2007.09.062  1
2008 Moc J, Gordon MS. A theoretical study of the reaction of Ti+ with propane Theoretical Chemistry Accounts. 120: 243-261. DOI: 10.1007/s00214-007-0315-5  1
2007 Ge Y, Gordon MS, Piecuch P. Breaking bonds with the left eigenstate completely renormalized coupled-cluster method. The Journal of Chemical Physics. 127: 174106. PMID 17994806 DOI: 10.1063/1.2778419  1
2007 Bytautas L, Nagata T, Gordon MS, Ruedenberg K. Accurate ab initio potential energy curve of F2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method. The Journal of Chemical Physics. 127: 164317. PMID 17979348 DOI: 10.1063/1.2800017  1
2007 Olson RM, Gordon MS. Isomers of Au8. The Journal of Chemical Physics. 126: 214310. PMID 17567199 DOI: 10.1063/1.2743005  1
2007 Becerra R, Carpenter IW, Gordon MS, Roskop L, Walsh R. Gas phase kinetic and quantum chemical studies of the reactions of silylene with the methylsilanes. Absolute rate constants, temperature dependences, RRKM modelling and potential energy surfaces. Physical Chemistry Chemical Physics : Pccp. 9: 2121-9. PMID 17464393 DOI: 10.1039/b613638a  1
2007 Li H, Gordon MS. Polarization energy gradients in combined quantum mechanics, effective fragment potential, and polarizable continuum model calculations. The Journal of Chemical Physics. 126: 124112. PMID 17411113 DOI: 10.1063/1.2711199  1
2007 Alexeev Y, Schmidt MW, Windus TL, Gordon MS. A parallel distributed data CPHF algorithm for analytic Hessians. Journal of Computational Chemistry. 28: 1685-94. PMID 17342719 DOI: 10.1002/jcc.20633  1
2007 Ge Y, Gordon MS, Battaglia F, Fox RO. Theoretical study of the pyrolysis of methyltrichlorosilane in the gas phase. 2. Reaction paths and transition states. The Journal of Physical Chemistry. A. 111: 1475-86. PMID 17274605 DOI: 10.1021/jp065455a  1
2007 Ge Y, Gordon MS, Battaglia F, Fox RO. Theoretical study of the pyrolysis of methyltrichlorosilane in the gas phase. 1. Thermodynamics. The Journal of Physical Chemistry. A. 111: 1462-74. PMID 17274604 DOI: 10.1021/jp065453q  1
2007 Pimienta IS, Elzey S, Boatz JA, Gordon MS. Pentazole-based energetic ionic liquids: a computational study. The Journal of Physical Chemistry. A. 111: 691-703. PMID 17249760 DOI: 10.1021/jp0663006  1
2007 Slipchenko LV, Gordon MS. Electrostatic energy in the effective fragment potential method: theory and application to benzene dimer. Journal of Computational Chemistry. 28: 276-91. PMID 17143863 DOI: 10.1002/jcc.20520  1
2007 Gordon M. Coupled and decoupled nonlinear control of generator excitation and SVC 2007 Ieee Lausanne Powertech, Proceedings. 255-260. DOI: 10.1109/PCT.2007.4538326  1
2007 Wu MS, Bentz JL, Peng F, Sosonkina M, Gordon MS, Kendall RA. Integrating performance tools with large-scale scientific software Proceedings - 21st International Parallel and Distributed Processing Symposium, Ipdps 2007; Abstracts and Cd-Rom. DOI: 10.1109/IPDPS.2007.370567  1
2007 Boatz JA, Voth GA, Gordon MS, Hammes-Schiffer S. Design of energetic ionic liquids Department of Defense - Proceedings of the Hpcmp Users Group Conference 2007; High Performance Computing Modernization Program: a Bridge to Future Defense, Dod Hpcmp Ugc. 171-176. DOI: 10.1109/HPCMP-UGC.2007.25  1
2007 Gordon M, Hill DJ. Flexible nonlinear voltage control design for power systems Proceedings of the Ieee International Conference On Control Applications. 1097-1102. DOI: 10.1109/CCA.2007.4389380  1
2007 Gordon M, Hill DJ. On structure preserving control of power systems Proceedings of the Ieee International Conference On Control Applications. 2436-2441. DOI: 10.1109/CCA.2006.285851  1
2007 Sidorkin VF, Belogolova EF, Gordon MS, Lazarevich MI, Lazareva NF. Hypercoordinated carbon in 2,8,9-sila- And thia-substituted carbatranes Organometallics. 26: 4568-4574. DOI: 10.1021/om700306x  1
2007 Avramov PV, Chernozatonskii LA, Sorokin PB, Gordon MS. Multiterminal nanowire junctions of silicon: A theoretical prediction of atomic structure and electronic properties Nano Letters. 7: 2063-2067. DOI: 10.1021/nl070973y  1
2007 Avramov PV, Fedorov DG, Sorokin PB, Chernozatonskii LA, Gordon MS. Atomic and electronic structure of new hollow-based symmetric families of silicon nanoclusters Journal of Physical Chemistry C. 111: 18824-18830. DOI: 10.1021/jp0777216  1
2007 Olson RM, Bentz JL, Kendall RA, Schmidt MW, Gordon MS. A novel approach to parallel coupled cluster calculations: Combining distributed and shared memory techniques for modern cluster based systems Journal of Chemical Theory and Computation. 3: 1312-1328. DOI: 10.1021/ct600366k  1
2007 Gordon MS, Slipchenko L, Li H, Jensen JH. Chapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions Annual Reports in Computational Chemistry. 3: 177-193. DOI: 10.1016/S1574-1400(07)03010-1  1
2007 Bentz JL, Olson RM, Gordon MS, Schmidt MW, Kendall RA. Coupled cluster algorithms for networks of shared memory parallel processors Computer Physics Communications. 176: 589-600. DOI: 10.1016/j.cpc.2007.03.001  1
2006 Loh ZM, Wilson RL, Wild DA, Bieske EJ, Lisy JM, Njegic B, Gordon MS. Infrared spectra and ab initio calculations for the F- -(CH4)n (n = 1-8) anion clusters. The Journal of Physical Chemistry. A. 110: 13736-43. PMID 17181329 DOI: 10.1021/jp0654112  1
2006 Njegic B, Gordon MS. Exploring the effect of anharmonicity of molecular vibrations on thermodynamic properties. The Journal of Chemical Physics. 125: 224102. PMID 17176129 DOI: 10.1063/1.2395940  1
2006 Li H, Netzloff HM, Gordon MS. Gradients of the polarization energy in the effective fragment potential method. The Journal of Chemical Physics. 125: 194103. PMID 17129085 DOI: 10.1063/1.2378767  1
2006 Aikens CM, Gordon MS. Incremental solvation of nonionized and zwitterionic glycine. Journal of the American Chemical Society. 128: 12835-50. PMID 17002379 DOI: 10.1021/ja062842p  1
2006 Adamovic I, Gordon MS. Methanol-water mixtures: a microsolvation study using the effective fragment potential method. The Journal of Physical Chemistry. A. 110: 10267-73. PMID 16928117 DOI: 10.1021/jp060607n  1
2006 Li H, Gordon MS, Jensen JH. Charge transfer interaction in the effective fragment potential method. The Journal of Chemical Physics. 124: 214108. PMID 16774399 DOI: 10.1063/1.2196884  1
2006 Zorn DD, Boatz JA, Gordon MS. Electronic structure studies of tetrazolium-based ionic liquids. The Journal of Physical Chemistry. B. 110: 11110-9. PMID 16771373 DOI: 10.1021/jp060854r  1
2006 Chen H, Li M, Campbell RA, Burkhardt K, Zhu D, Li SG, Lee HJ, Wang C, Zeng Z, Gordon MS, Bonavida B, Berenson JR. Interference with nuclear factor kappa B and c-Jun NH2-terminal kinase signaling by TRAF6C small interfering RNA inhibits myeloma cell proliferation and enhances apoptosis Oncogene. 25: 6520-6527. PMID 16702955 DOI: 10.1038/sj.onc.1209653  1
2006 Netzloff HM, Collins MA, Gordon MS. Growing multiconfigurational potential energy surfaces with applications to X + H2 (X = C,N,O) reactions. The Journal of Chemical Physics. 124: 154104. PMID 16674215 DOI: 10.1063/1.2185641  1
2006 Fedorov DG, Kitaura K, Li H, Jensen JH, Gordon MS. The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO). Journal of Computational Chemistry. 27: 976-85. PMID 16604514 DOI: 10.1002/jcc.20406  1
2006 Olson RM, Gordon MS. The structure of the Si9H12 cluster: A coupled cluster and multi-reference perturbation theory study. The Journal of Chemical Physics. 124: 081105. PMID 16512699 DOI: 10.1063/1.2176611  1
2006 Koseki S, Matsushita T, Gordon MS. Dissociation potential curves of low-lying states in transition metal hydrides. 3. Hydrides of groups 6 and 7. The Journal of Physical Chemistry. A. 110: 2560-70. PMID 16480317 DOI: 10.1021/jp056258z  1
2006 Rintelman JM, Gordon MS, Fletcher GD, Ivanic J. A systematic multireference perturbation-theory study of the low-lying states of SiC3. The Journal of Chemical Physics. 124: 034303. PMID 16438579 DOI: 10.1063/1.2140687  1
2006 Aikens CM, Fletcher GD, Schmidt MW, Gordon MS. Scalable implementation of analytic gradients for second-order Z-averaged perturbation theory using the distributed data interface. The Journal of Chemical Physics. 124: 14107. PMID 16409024 DOI: 10.1063/1.2140688  1
2006 Adamovic I, Li H, Lamm MH, Gordon MS. Modeling styrene-styrene interactions. The Journal of Physical Chemistry. A. 110: 519-25. PMID 16405324 DOI: 10.1021/jp058140o  1
2006 Themistoclakis S, Wazni OM, Saliba W, Schweikert RA, Bonso A, Rossillo A, Gordon M, Melsky J, Raviele A, Natale A. Endoscopic fiberoptic assessment of balloon occlusion of the pulmonary vein ostium in humans: Comparison with phased-array intracardiac echocardiography Heart Rhythm. 3: 44-49. PMID 16399051 DOI: 10.1016/j.hrthm.2005.10.005  1
2006 Dudley TJ, Olson RM, Schmidt MW, Gordon MS. Parallel coupled perturbed CASSCF equations and analytic CASSCF second derivatives. Journal of Computational Chemistry. 27: 352-62. PMID 16365869 DOI: 10.1002/jcc.20350  1
2006 Ustemirov N, Sosonkina M, Gordon MS, Schmidt MW. Dynamic algorithm selection in parallel GAMESS calculations Proceedings of the International Conference On Parallel Processing Workshops. 489-494. DOI: 10.1109/ICPPW.2006.31  1
2006 Gordon MS, Ruedenberg K, Schmidt MW, Bytautas L, Dudley TJ, Nagata T, Olson R, Varganov S. Scalable correlated electronic structure theory Journal of Physics: Conference Series. 46: 229-233. DOI: 10.1088/1742-6596/46/1/032  1
2006 Dudley TJ, Gordon MS. Theoretical study of the formation and isomerization of Al 2H2 Molecular Physics. 104: 751-762. DOI: 10.1080/00268970500417580  1
2006 Varganov SA, Dudley TJ, Gordon MS. Predicted IR spectra of Ti8C12 and Ti8 C12 + Chemical Physics Letters. 429: 49-51. DOI: 10.1016/j.cplett.2006.08.049  1
2006 Varganov SA, Gordon MS. Effects of strong electron correlations in Ti8C12 Met-Car Chemical Physics. 326: 97-106. DOI: 10.1016/j.chemphys.2005.12.021  1
2006 Li H, Gordon MS. Gradients of the exchange-repulsion energy in the general effective fragment potential method Theoretical Chemistry Accounts. 115: 385-390. DOI: 10.1007/s00214-006-0080-x  1
2005 Loh ZM, Wilson RL, Wild DA, Bieske EJ, Gordon MS. Infrared spectra and ab initio calculations for the Cl--(CH4)n (n = 1-10) anion clusters. The Journal of Physical Chemistry. A. 109: 8481-6. PMID 16834244 DOI: 10.1021/jp053958v  1
2005 Kemp DD, Gordon MS. Theoretical study of the solvation of fluorine and chlorine anions by water. The Journal of Physical Chemistry. A. 109: 7688-99. PMID 16834143 DOI: 10.1021/jp058086b  1
2005 Schmidt MW, Gordon MS, Boatz JA. Triazolium-based energetic ionic liquids. The Journal of Physical Chemistry. A. 109: 7285-95. PMID 16834094 DOI: 10.1021/jp058149q  1
2005 Avramov PV, Adamovic I, Ho KM, Wang CZ, Lu WC, Gordon MS. Potential energy surfaces of SimOn cluster formation and isomerization. The Journal of Physical Chemistry. A. 109: 6294-302. PMID 16833971 DOI: 10.1021/jp058078v  1
2005 Adamovic I, Gordon MS. Solvent effects on the S(N)2 reaction: Application of the density functional theory-based effective fragment potential method. The Journal of Physical Chemistry. A. 109: 1629-36. PMID 16833487 DOI: 10.1021/jp040665d  1
2005 Aikens CM, Gordon MS. Influence of multi-atom bridging ligands on the electronic structure and magnetic properties of homodinuclear titanium molecules. The Journal of Physical Chemistry. A. 109: 11885-901. PMID 16366640 DOI: 10.1021/jp058191l  1
2005 Becerra R, Bowes SJ, Ogden JS, Cannady JP, Adamovic I, Gordon MS, Almond MJ, Walsh R. Time-resolved gas-phase kinetic and quantum chemical studies of the reaction of silylene with oxygen Physical Chemistry Chemical Physics. 7: 2900-2908. PMID 16189609 DOI: 10.1039/b504760a  1
2005 Rintelman JM, Adamovic I, Varganov S, Gordon MS. Multireference second-order perturbation theory: how size consistent is "almost size consistent". The Journal of Chemical Physics. 122: 44105. PMID 15740233 DOI: 10.1063/1.1817891  1
2005 Jung Y, Gordon MS. Cycloaddition of benzene on Si(100) and its surface conversions. Journal of the American Chemical Society. 127: 3131-9. PMID 15740153 DOI: 10.1021/ja0402093  1
2005 Olson RM, Varganov S, Gordon MS, Metiu H, Chretien S, Piecuch P, Kowalski K, Kucharski SA, Musial M. Where does the planar-to-nonplanar turnover occur in small gold clusters? Journal of the American Chemical Society. 127: 1049-52. PMID 15656643 DOI: 10.1021/ja040197l  1
2005 Albao MA, Liu DJ, Gordon MS, Evans JW. Simultaneous etching and oxidation of vicinal Si(100) surfaces: Atomistic lattice-gas modeling of morphological evolution Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/PhysRevB.72.195420  1
2005 Olson R, Varganov S, Gordon MS, Metiu H. The binding of the noble metal cations Au+ and Ag+ to propene Chemical Physics Letters. 412: 416-419. DOI: 10.1016/j.cplett.2005.07.025  1
2005 Taketsugu T, Yagi K, Gordon MS. A vibrational analysis of the 7-azaindole-water complex: Anharmonicities using the quartic force field International Journal of Quantum Chemistry. 104: 758-772. DOI: 10.1002/qua.20544  1
2005 Njegic B, Gordon MS. Reaction mechanism of direct gas phase synthesis of H2O2 catalyzed by Au3 Acs National Meeting Book of Abstracts. 230.  1
2004 Netzloff HM, Gordon MS. Fast fragments: the development of a parallel effective fragment potential method. Journal of Computational Chemistry. 25: 1926-35. PMID 15389744 DOI: 10.1002/jcc.20135  1
2004 Chrétien S, Gordon MS, Metiu H. Binding of propene on small gold clusters and on Au(111): simple rules for binding sites and relative binding energies. The Journal of Chemical Physics. 121: 3756-66. PMID 15303944 DOI: 10.1063/1.1769366  0.56
2004 Netzloff HM, Gordon MS. The effective fragment potential: small clusters and radial distribution functions. The Journal of Chemical Physics. 121: 2711-4. PMID 15281872 DOI: 10.1063/1.1768511  1
2004 Freitag MA, Hillman B, Agrawal A, Gordon MS. Predicting shielding constants in solution using gauge invariant atomic orbital theory and the effective fragment potential method. The Journal of Chemical Physics. 120: 1197-202. PMID 15268243 DOI: 10.1063/1.1626629  1
2004 Varganov SA, Olson RM, Gordon MS, Mills G, Metiu H. A study of the reactions of molecular hydrogen with small gold clusters. The Journal of Chemical Physics. 120: 5169-75. PMID 15267387 DOI: 10.1063/1.1647118  1
2004 Yagi K, Hirao K, Taketsugu T, Schmidt MW, Gordon MS. Ab initio vibrational state calculations with a quartic force field: applications to H2CO, C2H4, CH3OH, CH3CCH, and C6H6. The Journal of Chemical Physics. 121: 1383-9. PMID 15260682 DOI: 10.1063/1.1764501  0.56
2004 Fedorov DG, Olson RM, Kitaura K, Gordon MS, Koseki S. A new hierarchical parallelization scheme: generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO). Journal of Computational Chemistry. 25: 872-80. PMID 15011259 DOI: 10.1002/jcc.20018  1
2004 Dixon DA, Feller D, Christe KO, Wilson WW, Vij A, Vij V, Jenkins HD, Olson RM, Gordon MS. Enthalpies of formation of gas-phase N3, N3-, N5+, and N5- from Ab initio molecular orbital theory, stability predictions for N5(+)N3(-) and N5(+)N5(-), and experimental evidence for the instability of N5(+)N3(-). Journal of the American Chemical Society. 126: 834-43. PMID 14733558 DOI: 10.1021/ja0303182  1
2003 Reed DR, Hare MC, Fattahi A, Chung G, Gordon MS, Kass SR. Alpha,2-, alpha,3-, and alpha,4-dehydrophenol radical anions: formation, reactivity, and energetics leading to the heats of formation of alpha,2-, alpha,3-, and alpha,4-oxocyclohexadienylidene. Journal of the American Chemical Society. 125: 4643-51. PMID 12683837 DOI: 10.1021/ja029571c  1
2002 Glezakou VA, Boatz JA, Gordon MS. Structure and thermodynamics of carbon and carbon/silicon precursors to nanostructures. Journal of the American Chemical Society. 124: 6144-52. PMID 12022849 DOI: 10.1021/ja012301u  1
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