Henry F. Schaefer III

22 papers Journal 22
YearRankTypeTitle / Venue / Authors
2025 J jnl
Giant Dipole Moments: Remarkable Effects Mono-, Di-, and Tri- Hydrated 5,6-Diaminobenzene-1,2,3,4-Tetracarbonnitrile.
J. Comput. Chem.
Katherine Stanley, R. Houston Givhan, Justin M. Turney, Henry F. Schaefer III
2024 J jnl
Exploring the Tl 2 H 2 potential energy surface: A comparative analysis with group 13 systems and experiment.
J. Comput. Chem.
Carson L. Tang, Alexander G. Heide, Alexandra D. Heide, Gary E. Douberly, Justin M. Turney, Henry F. Schaefer III
2023 J jnl
Lantern-type dinickel complexes: An exploration of possibilities for nickel-nickel bonding with bridging bidentate ligands.
J. Comput. Chem.
Derek R. Langstieh, Richard H. Duncan Lyngdoh, Robert Bruce King, Henry F. Schaefer III
2018 J jnl
Conformers, properties, and docking mechanism of the anticancer drug docetaxel: DFT and molecular dynamics studies.
J. Comput. Chem.
Chuancai Sun, Lijuan Zhu, Chao Zhang, Ce Song, Cuihong Wang, Meiling Zhang, Yaoming Xie, Henry F. Schaefer III
2018 J jnl
Hyperconjugative effects in π-hydrogen bonding: Theory and experiment.
J. Comput. Chem.
Boris Galabov, Valia Nikolova, Diana Cheshmedzhieva, Boriana Hadjieva, Henry F. Schaefer III
2016 J jnl
Bis(azulene) "submarine" metal dimer sandwich compounds (C
J. Comput. Chem.
Hong-Yan Wang, Hui Wang, Robert Bruce King, Henry F. Schaefer III
2016 J jnl
Catenanes: A molecular mechanics analysis of the (C
J. Comput. Chem.
Jenn-Huei Lii, Norman L. Allinger, Ching-Han Hu, Henry F. Schaefer III
2016 J jnl
Hydrogen bond-aromaticity cooperativity in self-assembling 4-pyridone chains.
J. Comput. Chem.
Megha Anand, Israel Fernández, Henry F. Schaefer III, Judy I-Chia Wu
2016 J jnl
The Reaction between Bromine and the Water Dimer and the Highly Exothermic Reverse Reaction.
J. Comput. Chem.
Guoliang Li, Hui Wang, Qian-Shu Li, Yaoming Xie, Henry F. Schaefer III
2014 J jnl
The reactions of Cr(CO)
J. Comput. Chem.
Zhi Sun, Henry F. Schaefer III, Yaoming Xie, Yongdong Liu, Rugang Zhong
2012 J jnl
Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form.
J. Comput. Chem.
Jiande Gu, Jing Wang, Yaoming Xie, Jerzy Leszczynski, Henry F. Schaefer III
2011 J jnl
From acetylene complexes to vinylidene structures: The GeC
J. Comput. Chem.
Qiang Hao, Andrew C. Simmonett, Yukio Yamaguchi, De-Cai Fang, Henry F. Schaefer III
2007 J jnl
Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations.
J. Comput. Chem.
H. Lee Woodcock III, Milan Hodoscek, Andrew T. B. Gilbert, Peter M. W. Gill, Henry F. Schaefer III, Bernard R. Brooks
2007 J jnl
Molecular structures of the two most stable conformers of free glycine.
J. Comput. Chem.
Veronika Kasalová, Wesley D. Allen, Henry F. Schaefer III, Eszter Czinki, Attila G. Császár
2007 J jnl
The existence of secondary orbital interactions.
J. Comput. Chem.
Chaitanya S. Wannere, Ankan Paul, Rainer Herges, Kendall N. Houk, Henry F. Schaefer III, Paul von Ragué Schleyer
2005 J jnl
Structures and electron affinities of the di-arsenic fluorides As
J. Comput. Chem.
Veronika Kasalová, Henry F. Schaefer III
2005 J jnl
The ab initio limit quartic force field of BH3.
J. Comput. Chem.
Michael S. Schuurman, Wesley D. Allen, Henry F. Schaefer III
2004 J jnl
The arsenic clusters Asn (n = 1-5) and their anions: Structures, thermochemistry, and electron affinities.
J. Comput. Chem.
Yi Zhao, Wenguo Xu, Qian-Shu Li, Yaoming Xie, Henry F. Schaefer III
2002 J jnl
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.
Qian-Shu Li, Rui-Hua Lü, Yaoming Xie, Henry F. Schaefer III
2001 J jnl
Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices.
J. Comput. Chem.
Matthew L. Leininger, C. David Sherrill, Wesley D. Allen, Henry F. Schaefer III
1997 J jnl
NMR chemical shielding surface of N-Acetyl-N-Methylalaninamide: A density functional study.
J. Comput. Chem.
Horst M. Sulzbach, George Vacek, Peter R. Schreiner, John Morrison Galbraith, Paul von Ragué Schleyer, Henry F. Schaefer III
1977 J jnl
Large scale scientific computation via minicomputer.
Comput. Chem.
Henry F. Schaefer III, William H. Miller