-
structure software packages.
Pietro and co-workers
Robert Hout and
Warren Hehre invented the
first algorithm for the high-resolution
visualization of molecular...
-
Repulsive state Quantum Leaps, Long ****umed to Be Instantaneous, Take Time
Hehre,
Warren J. (2003). A
Guide to
Molecular Mechanics and
Quantum Chemical Calculations...
- 1021/ed074p771. or example, the
Spartan program from Wavefunction, Inc.
Warren J.
Hehre; Alan J. Shusterman;
Janet E.
Nelson (1998). The
Molecular Modeling Workbook...
- doi:10.1002/jcc.20049. PMID 15116364. "John
Pople and Gaussian". W. J.
Hehre, W. A. Lathan, R. Ditchfield, M. D. Newton, and J. A. Pople,
Gaussian 70...
- applications.
Englewood Cliffs, N.J:
Prentice Hall. ISBN 0-582-38210-6.
Hehre,
Warren J.;
William Sean
Ohlinger (2008). Spartan'10
Tutorial and User's...
- calculations". Chem. Rev. 86 (4): 681–696. doi:10.1021/cr00074a002. Ditchfield, R;
Hehre, W.J; Pople, J. A. (1971). "Self-Consistent Molecular-Orbital Methods. IX...
-
described in the 1986 book Ab
initio molecular orbital theory by
Warren Hehre, Leo Radom, Paul v.R.
Schleyer and Pople.
Pople received the
Nobel Prize...
- ISSN 1463-9084. PMID 28367548. Ohlinger, W. S.; Klunzinger, P. E.; Deppmeier, B. J.;
Hehre, W. J. (2009-03-12). "Efficient
Calculation of
Heats of Formation". The...
- in the ADF
suite of DFT codes.
After the work of John Pople, Warren. J.
Hehre and
Robert F. Stewart, a
least squares representation of the
Slater atomic...
- relations,
which greatly reduces the
amount of calculations.
Pople and
Hehre (1978)
developed a
local coordinate method.
Obara and
Saika introduced efficient...
