Henry F. Schaefer III

According to our database, Henry F. Schaefer III authored at least 21 papers between 1977 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2024

Exploring the Tl 2 H 2 potential energy surface: A comparative analysis with group 13 systems and experiment.

Carson L. Tang, Alexander G. Heide, Alexandra D. Heide, Gary E. Douberly, Justin M. Turney, Henry F. Schaefer III

J. Comput. Chem., May, 2024

2023

Lantern-type dinickel complexes: An exploration of possibilities for nickel-nickel bonding with bridging bidentate ligands.

Derek R. Langstieh, Richard H. Duncan Lyngdoh, Robert Bruce King, Henry F. Schaefer III

J. Comput. Chem., January, 2023

2018

Conformers, properties, and docking mechanism of the anticancer drug docetaxel: DFT and molecular dynamics studies.

Chuancai Sun, Lijuan Zhu, Chao Zhang, Ce Song, Cuihong Wang, Meiling Zhang, Yaoming Xie, Henry F. Schaefer III

J. Comput. Chem., 2018

Hyperconjugative effects in π-hydrogen bonding: Theory and experiment.

Boris Galabov, Valia Nikolova, Diana Cheshmedzhieva, Boriana Hadjieva, Henry F. Schaefer III

J. Comput. Chem., 2018

2016

Bis(azulene) "submarine" metal dimer sandwich compounds (C₁₀H₈)₂M₂ (M = Ti, V, Cr, Mn, Fe, Co, Ni): Parallel and opposed orientations.

Hong-Yan Wang, Hui Wang, Robert Bruce King, Henry F. Schaefer III

J. Comput. Chem., 2016

Catenanes: A molecular mechanics analysis of the (C₁₃H₂₆)₂ Structure 13-13 D2.

Jenn-Huei Lii, Norman L. Allinger, Ching-Han Hu, Henry F. Schaefer III

J. Comput. Chem., 2016

The Reaction between Bromine and the Water Dimer and the Highly Exothermic Reverse Reaction.

Guoliang Li, Hui Wang, Qian-Shu Li, Yaoming Xie, Henry F. Schaefer III

J. Comput. Chem., 2016

Hydrogen bond-aromaticity cooperativity in self-assembling 4-pyridone chains.

Megha Anand, Israel Fernández, Henry F. Schaefer III, Judy I-Chia Wu

J. Comput. Chem., 2016

2014

The reactions of Cr(CO)₆, Fe(CO)₅, and Ni(CO)₄ with O₂ yield viable oxo-metal carbonyls.

Zhi Sun, Henry F. Schaefer III, Yaoming Xie, Yongdong Liu, Rugang Zhong

J. Comput. Chem., 2014

2012

Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form.

Jiande Gu, Jing Wang, Yaoming Xie, Jerzy Leszczynski, Henry F. Schaefer III

J. Comput. Chem., 2012

2011

From acetylene complexes to vinylidene structures: The GeC₂H₂ system.

Qiang Hao, Andrew C. Simmonett, Yukio Yamaguchi, De-Cai Fang, Henry F. Schaefer III

J. Comput. Chem., 2011

2007

Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations.

H. Lee Woodcock III, Milan Hodoscek, Andrew T. B. Gilbert, Peter M. W. Gill, Henry F. Schaefer III, Bernard R. Brooks

J. Comput. Chem., 2007

The existence of secondary orbital interactions.

Chaitanya S. Wannere, Ankan Paul, Rainer Herges, Kendall N. Houk, Henry F. Schaefer III, Paul von Ragué Schleyer

J. Comput. Chem., 2007

Molecular structures of the two most stable conformers of free glycine.

Veronika Kasalová, Wesley D. Allen, Henry F. Schaefer III, Eszter Czinki, Attila G. Császár

J. Comput. Chem., 2007

2005

The ab initio limit quartic force field of BH3.

Michael S. Schuurman, Wesley D. Allen, Henry F. Schaefer III

J. Comput. Chem., 2005

Structures and electron affinities of the di-arsenic fluorides As₂F_n/As₂F_n-(<i>n</i> = 1-8).

Veronika Kasalová, Henry F. Schaefer III

J. Comput. Chem., 2005

2004

The arsenic clusters Asn (n = 1-5) and their anions: Structures, thermochemistry, and electron affinities.

Yi Zhao, Wenguo Xu, Qian-Shu Li, Yaoming Xie, Henry F. Schaefer III

J. Comput. Chem., 2004

2002

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).

Qian-Shu Li, Rui-Hua Lü, Yaoming Xie, Henry F. Schaefer III

J. Comput. Chem., 2002

2001

Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices.

Matthew L. Leininger, C. David Sherrill, Wesley D. Allen, Henry F. Schaefer III

J. Comput. Chem., 2001

1997

NMR chemical shielding surface of N-Acetyl-N-Methylalaninamide: A density functional study.

Horst M. Sulzbach, George Vacek, Peter R. Schreiner, John Morrison Galbraith, Paul von Ragué Schleyer, Henry F. Schaefer III

J. Comput. Chem., 1997

1977

Large scale scientific computation via minicomputer.

Henry F. Schaefer III, William H. Miller

Comput. Chem., 1977