검색결과 : 17건
| No. | Article |
|---|---|
| 1 |
Molecular Multipole Potential Energy Functions for Water Tan ML, Tran KN, Pickard FC, Simmonett AC, Brooks BR, Ichiye T Journal of Physical Chemistry B, 120(8), 1833, 2016 |
| 2 |
Numerical Study on the Partitioning of the Molecular Polarizability into Fluctuating Charge and Induced Atomic Dipole Contributions Mei Y, Simmonett AC, Pickard FC, DiStasio RA, Brooks BR, Shao YH Journal of Physical Chemistry A, 119(22), 5865, 2015 |
| 3 |
New Potential Energy Surface Features for the Li plus HF -> LiF plus H Reaction Fan QC, Li HD, Feng H, Sun WG, Lu TX, Simmonett AC, Xie YM, Schaefer HF Journal of Physical Chemistry A, 117(39), 10027, 2013 |
| 4 |
1-Germavinylidene (Ge=CH2), Germyne (HGeCH), and 2-Germavinylidene (H2Ge=C) Molecules and Isomerization Reactions among Them: Anharmonic Rovibrational Analyses Hao Q, Lu TX, Wilke JJ, Simmonett AC, Yamaguchi Y, Fang DC, Schaefer HF Journal of Physical Chemistry A, 116(18), 4578, 2012 |
| 5 |
Toward Functional Ni-SOD Biomimetics: Achieving a Structural/Electronic Correlation with Redox Dynamics Gale EM, Simmonett AC, Telser J, Schaefer HF, Harrop TC Inorganic Chemistry, 50(19), 9216, 2011 |
| 6 |
Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl+H-2, Allene+H, and Eight Transition States Narendrapurapu BS, Simmonett AC, Schaefer HF, Miller JA, Kippenstein SJ Journal of Physical Chemistry A, 115(49), 14209, 2011 |
| 7 |
Exploring the Effects of H-Bonding in Synthetic Analogues of Nickel Superoxide Dismutase (Ni-SOD): Experimental and Theoretical Implications for Protection of the Ni-SCys Bond Gale EM, Narendrapurapu BS, Simmonett AC, Schaefer HF, Harrop TC Inorganic Chemistry, 49(15), 7080, 2010 |
| 8 |
Low-Lying Triplet States of Diphosphene and Diphosphinylidene Lu TX, Hao QA, Simmonett AC, Evangelista FA, Yamaguchi Y, Fang DC, Schaefer HF Journal of Physical Chemistry A, 114(40), 10850, 2010 |
| 9 |
Reactions between Resonance-Stabilized Radicals: Propargyl plus Allyl Miller JA, Klippenstein SJ, Georgievskii Y, Harding LB, Allen WD, Simmonett AC Journal of Physical Chemistry A, 114(14), 4881, 2010 |
| 10 |
Barrier To Linearity and Anharmonic Force Field of the Ketenyl Radical Simmonett AC, Stibrich NJ, Papas BN, Schaefer HF, Allen WD Journal of Physical Chemistry A, 113(43), 11643, 2009 |