Large scale scientific computation via minicomputer. - Henry F. Schaefer III; William H. Miller (Comput. Chem., 1977)

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)

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)

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)

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)

Structures and electron affinities of the di-arsenic fluorides As2Fn/As2Fn-(n = 1-8). - Veronika Kasalová; Henry F. Schaefer III (J. Comput. Chem., 2005)

The ab initio limit quartic force field of BH3. - Michael S. Schuurman; Wesley D. Allen; Henry F. Schaefer III (J. Comput. Chem., 2005)

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)

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)

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)

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)

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)

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)

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)

The Reaction between Bromine and the Water Dimer and the Highly Exothermic Reverse Reaction. - Guoliang Li; Hui Wang 115; Qian-Shu Li; Yaoming Xie; 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)

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)

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)

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)

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., 2023)

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., 2024)

Giant Dipole Moments: Remarkable Effects Mono-, Di-, and Tri- Hydrated 5,6-Diaminobenzene-1,2,3,4-Tetracarbonnitrile. - Katherine Stanley; R. Houston Givhan; Justin M. Turney; Henry F. Schaefer III (J. Comput. Chem., 2025)