Henry F. Schaefer III

Publication Activity (10 Years)

Years Active: 1977-2024
Publications (10 Years): 8

Top Topics

Distributed Memory Machines

Molecular Dynamics

Convex Polyhedra

Parallel Programming

Top Venues

J. Comput. Chem.

Publications

Carson L. Tang, Alexander G. Heide, Alexandra D. Heide, Gary E. Douberly, Justin M. Turney, Henry F. Schaefer III
Exploring the Tl 2 H 2 potential energy surface: A comparative analysis with group 13 systems and experiment. J. Comput. Chem. 45 (13) (2024)
Derek R. Langstieh, Richard H. Duncan Lyngdoh, Robert Bruce King, Henry F. Schaefer III
Lantern-type dinickel complexes: An exploration of possibilities for nickel-nickel bonding with bridging bidentate ligands. J. Comput. Chem. 44 (3) (2023)
Boris Galabov, Valia Nikolova, Diana Cheshmedzhieva, Boriana Hadjieva, Henry F. Schaefer III
Hyperconjugative effects in π-hydrogen bonding: Theory and experiment. J. Comput. Chem. 39 (10) (2018)
Chuancai Sun, Lijuan Zhu, Chao Zhang, Ce Song, Cuihong Wang, Meiling Zhang, Yaoming Xie, Henry F. Schaefer III
Conformers, properties, and docking mechanism of the anticancer drug docetaxel: DFT and molecular dynamics studies. J. Comput. Chem. 39 (15) (2018)
Hong-Yan Wang, Hui Wang, R. Bruce King, Henry F. Schaefer III
(M = Ti, V, Cr, Mn, Fe, Co, Ni): Parallel and opposed orientations. J. Comput. Chem. 37 (2) (2016)
Jenn-Huei Lii, Norman L. Allinger, Ching-Han Hu, Henry F. Schaefer III
Structure 13-13 D2. J. Comput. Chem. 37 (1) (2016)
Megha Anand, Israel Fernández, Henry F. Schaefer III, Judy I-Chia Wu
Hydrogen bond-aromaticity cooperativity in self-assembling 4-pyridone chains. J. Comput. Chem. 37 (1) (2016)
Guoliang Li, Hui Wang, Qian-Shu Li, Yaoming Xie, Henry F. Schaefer III
The Reaction between Bromine and the Water Dimer and the Highly Exothermic Reverse Reaction. J. Comput. Chem. 37 (2) (2016)
Zhi Sun, Henry F. Schaefer III, Yaoming Xie, Yongdong Liu, Rugang Zhong
yield viable oxo-metal carbonyls. J. Comput. Chem. 35 (13) (2014)
Jiande Gu, Jing Wang, Yaoming Xie, Jerzy Leszczynski, Henry F. Schaefer III
Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form. J. Comput. Chem. 33 (8) (2012)
Qiang Hao, Andrew C. Simmonett, Yukio Yamaguchi, De-Cai Fang, Henry F. Schaefer III
system. J. Comput. Chem. 32 (1) (2011)
Veronika Kasalová, Wesley D. Allen, Henry F. Schaefer III, Eszter Czinki, Attila G. Császár
Molecular structures of the two most stable conformers of free glycine. J. Comput. Chem. 28 (8) (2007)
Chaitanya S. Wannere, Ankan Paul, Rainer Herges, K. N. Houk, Henry F. Schaefer III, Paul von Ragué Schleyer
The existence of secondary orbital interactions. J. Comput. Chem. 28 (1) (2007)
H. Lee Woodcock III, Milan Hodoscek, Andrew T. B. Gilbert, Peter M. W. Gill, Henry F. Schaefer III, Bernard R. Brooks
Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations. J. Comput. Chem. 28 (9) (2007)
Veronika Kasalová, Henry F. Schaefer III
= 1-8). J. Comput. Chem. 26 (5) (2005)
Michael S. Schuurman, Wesley D. Allen, Henry F. Schaefer III
The ab initio limit quartic force field of BH3. J. Comput. Chem. 26 (11) (2005)
Yi Zhao, Wenguo Xu, Qian-Shu Li, Yaoming Xie, Henry F. Schaefer III
The arsenic clusters Asn (n = 1-5) and their anions: Structures, thermochemistry, and electron affinities. J. Comput. Chem. 25 (7) (2004)
Qian-Shu Li, Rui-Hua Lü, Yaoming Xie, Henry F. Schaefer III
Molecules for materials: Germanium hydride neutrals and anions. Molecular structures, electron affinities, and thermochemistry of GeHn/GeHn- (n = 0-4) and Ge2Hn/Ge2Hn- (n = 0-6). J. Comput. Chem. 23 (16) (2002)
Matthew L. Leininger, C. David Sherrill, Wesley D. Allen, Henry F. Schaefer III
Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices. J. Comput. Chem. 22 (13) (2001)
Horst M. Sulzbach, George Vacek, Peter R. Schreiner, John Morrison Galbraith, Paul von Ragué Schleyer, Henry F. Schaefer III
NMR chemical shielding surface of N-Acetyl-N-Methylalaninamide: A density functional study. J. Comput. Chem. 18 (1) (1997)
Henry F. Schaefer III, William H. Miller
Large scale scientific computation via minicomputer. Comput. Chem. 1 (2) (1977)