Henry F. Schaefer III

Orcid: 0000-0003-0252-2083

According to our database1, Henry F. Schaefer III authored at least 21 papers between 1977 and 2024.

Collaborative distances:
  • Dijkstra number2 of five.
  • Erdős number3 of four.

Timeline

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Bibliography

2024
Exploring the Tl 2 H 2 potential energy surface: A comparative analysis with group 13 systems and experiment.
J. Comput. Chem., May, 2024

2023
Lantern-type dinickel complexes: An exploration of possibilities for nickel-nickel bonding with bridging bidentate ligands.
J. Comput. Chem., January, 2023

2018
Conformers, properties, and docking mechanism of the anticancer drug docetaxel: DFT and molecular dynamics studies.
J. Comput. Chem., 2018

Hyperconjugative effects in π-hydrogen bonding: Theory and experiment.
J. Comput. Chem., 2018

2016
Bis(azulene) "submarine" metal dimer sandwich compounds (C<sub>10</sub>H<sub>8</sub>)<sub>2</sub>M<sub>2</sub> (M = Ti, V, Cr, Mn, Fe, Co, Ni): Parallel and opposed orientations.
J. Comput. Chem., 2016

Catenanes: A molecular mechanics analysis of the (C<sub>13</sub>H<sub>26</sub>)<sub>2</sub> Structure 13-13 D2.
J. Comput. Chem., 2016

The Reaction between Bromine and the Water Dimer and the Highly Exothermic Reverse Reaction.
J. Comput. Chem., 2016

Hydrogen bond-aromaticity cooperativity in self-assembling 4-pyridone chains.
J. Comput. Chem., 2016

2014
The reactions of Cr(CO)<sub>6</sub>, Fe(CO)<sub>5</sub>, and Ni(CO)<sub>4</sub> with O<sub>2</sub> yield viable oxo-metal carbonyls.
J. Comput. Chem., 2014

2012
Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form.
J. Comput. Chem., 2012

2011
From acetylene complexes to vinylidene structures: The GeC<sub>2</sub>H<sub>2</sub> system.
J. Comput. Chem., 2011

2007
Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations.
J. Comput. Chem., 2007

The existence of secondary orbital interactions.
J. Comput. Chem., 2007

Molecular structures of the two most stable conformers of free glycine.
J. Comput. Chem., 2007

2005
The ab initio limit quartic force field of BH3.
J. Comput. Chem., 2005

Structures and electron affinities of the di-arsenic fluorides As<sub>2</sub>F<sub>n</sub>/As<sub>2</sub>F<sub>n</sub>-(<i>n</i> = 1-8).
J. Comput. Chem., 2005

2004
The arsenic clusters Asn (n = 1-5) and their anions: Structures, thermochemistry, and electron affinities.
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).
J. Comput. Chem., 2002

2001
Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices.
J. Comput. Chem., 2001

1997
NMR chemical shielding surface of N-Acetyl-N-Methylalaninamide: A density functional study.
J. Comput. Chem., 1997

1977
Large scale scientific computation via minicomputer.
Comput. Chem., 1977


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