2007 |
10 | EE | Chaitanya S. Wannere,
Ankan Paul,
Rainer Herges,
K. N. Houk,
Henry F. Schaefer III,
Paul von Ragué Schleyer:
The existence of secondary orbital interactions.
Journal of Computational Chemistry 28(1): 344-361 (2007) |
9 | EE | Veronika Kasalová,
Wesley D. Allen,
Henry F. Schaefer III,
Eszter Czinki,
Attila G. Császár:
Molecular structures of the two most stable conformers of free glycine.
Journal of Computational Chemistry 28(8): 1373-1383 (2007) |
8 | EE | H. Lee Woodcock III,
Milan Hodoscek,
Andrew T. B. Gilbert,
Peter M. W. Gill,
Henry F. Schaefer III,
Bernard R. Brooks:
Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations.
Journal of Computational Chemistry 28(9): 1485-1502 (2007) |
2005 |
7 | EE | Michael S. Schuurman,
Wesley D. Allen,
Henry F. Schaefer III:
The ab initio limit quartic force field of BH3.
Journal of Computational Chemistry 26(11): 1106-1112 (2005) |
6 | EE | Veronika Kasalová,
Henry F. Schaefer III:
Structures and electron affinities of the di-arsenic fluorides As2Fn/As2Fn-(n = 1-8).
Journal of Computational Chemistry 26(5): 411-435 (2005) |
2004 |
5 | EE | Yi Zhao,
Wenguo Xu,
Qian-Shu Li,
Yaoming Xie,
Henry F. Schaefer III:
The arsenic clusters Asn (n = 1-5) and their anions: Structures, thermochemistry, and electron affinities.
Journal of Computational Chemistry 25(7): 907-920 (2004) |
2002 |
4 | EE | Qian-Shu Li,
Rui-Hua Lü,
Yaoming Xie,
Henry F. Schaefer III:
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).
Journal of Computational Chemistry 23(16): 1642-1655 (2002) |
2001 |
3 | EE | Matthew L. Leininger,
C. David Sherrill,
Wesley D. Allen,
Henry F. Schaefer III:
Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices.
Journal of Computational Chemistry 22(13): 1574-1589 (2001) |
1997 |
2 | EE | Horst M. Sulzbach,
George Vacek,
Peter R. Schreiner,
John Morrison Galbraith,
Paul von Ragué Schleyer,
Henry F. Schaefer III:
NMR chemical shielding surface of N-Acetyl-N-Methylalaninamide: A density functional study.
Journal of Computational Chemistry 18(1): 126-138 (1997) |
1977 |
1 | EE | Henry F. Schaefer III,
William H. Miller:
Large scale scientific computation via minicomputer.
Computers & Chemistry 1(2): 85-90 (1977) |