Henry F. Schaefer III - researchr alias

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2023

Lantern-type dinickel complexes: An exploration of possibilities for nickel-nickel bonding with bridging bidentate ligandsDerek R. Langstieh, Richard H. Duncan Lyngdoh, Robert Bruce King, Henry F. Schaefer III. jcc, 44(3):355-366, January 2023. [doi]

2018

Hyperconjugative effects in π-hydrogen bonding: Theory and experimentBoris Galabov, Valia Nikolova, Diana Cheshmedzhieva, Boriana Hadjieva, Henry F. Schaefer III. jcc, 39(10):527-534, 2018. [doi]

Conformers, properties, and docking mechanism of the anticancer drug docetaxel: DFT and molecular dynamics studiesChuancai Sun, Lijuan Zhu, Chao Zhang, Ce Song, Cuihong Wang, Meiling Zhang, Yaoming Xie, Henry F. Schaefer III. jcc, 39(15):889-900, 2018. [doi]

2016

2014

2 yield viable oxo-metal carbonylsZhi Sun, Henry F. Schaefer III, Yaoming Xie, Yongdong Liu, Rugang Zhong. jcc, 35(13):998-1009, 2014. [doi]

2012

Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-formJiande Gu, Jing Wang, Yaoming Xie, Jerzy Leszczynski, Henry F. Schaefer III. jcc, 33(8):817-821, 2012. [doi]

2011

From acetylene complexes to vinylidene structures: The GeC::2::H::2:: systemQiang Hao, Andrew C. Simmonett, Yukio Yamaguchi, De-Cai Fang, Henry F. Schaefer III. jcc, 32(1):15-22, 2011. [doi]

2007

2005

Structures and electron affinities of the di-arsenic fluorides As::2::F::n::/As::2::F::n::-(::::n:::: = 1-8)Veronika Kasalová, Henry F. Schaefer III. jcc, 26(5):411-435, 2005. [doi]

The ab initio limit quartic force field of BH3Michael S. Schuurman, Wesley D. Allen, Henry F. Schaefer III. jcc, 26(11):1106-1112, 2005. [doi]

2004

The arsenic clusters Asn (n = 1-5) and their anions: Structures, thermochemistry, and electron affinitiesYi Zhao, Wenguo Xu, Qian Shu Li, Yaoming Xie, Henry F. Schaefer III. jcc, 25(7):907-920, 2004. [doi]

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. jcc, 23(16):1642-1655, 2002. [doi]

2001

Systematic Study of Selected Diagonalization Methods for Configuration Interaction MatricesMatthew L. Leininger, C. David Sherrill, Wesley D. Allen, Henry F. Schaefer III. jcc, 22(13):1574-1589, 2001. [doi]

1997

NMR chemical shielding surface of N-Acetyl-N-Methylalaninamide: A density functional studyHorst M. Sulzbach, George Vacek, Peter R. Schreiner, John Morrison Galbraith, Paul von Ragué Schleyer, Henry F. Schaefer III. jcc, 18(1):126-138, 1997. [doi]

1977

Large scale scientific computation via minicomputerHenry F. Schaefer III, William H. Miller. CANDC, 1(2):85-90, 1977. [doi]

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