Journal of Computational Chemistry

Cover image for Vol. 36 Issue 12

Edited By: Charles L. Brooks III, Masahiro Ehara, Gernot Frenking, and Peter R. Schreiner

Impact Factor: 3.601

ISI Journal Citation Reports © Ranking: 2013: 36/148 (Chemistry Multidisciplinary)

Online ISSN: 1096-987X

Associated Title(s): International Journal of Quantum Chemistry, Wiley Interdisciplinary Reviews: Computational Molecular Science

Virtual Issues


Paul Schleyer, 1930–2014.

A selection of articles by Paul vR Schleyer published in the Journal of Computational Chemistry and the Int. Journal of Quantum Chemistry, representative of his long and pioneering career. Paul Schleyer was one of the founding editor of the Journal of Computational Chemistry.

An obituary for Paul Schleyer is available here.

Previous Virtual Issues: CHARMM – 2009

The structure of carbon trioxide
John A. Pople, Ute Seeger, Rolf Seeger and Paul V. R. Schleyer
Journal of Computational Chemistry, 1980, 1(2), 199–203
DOI: 10.1002/jcc.540010215

Stabilization of methyl anions by first-row substituents. The superiority of diffuse function-augmented basis sets for anion calculations
Günther W. Spitznagel, Timothy Clark, Jayaraman Chandrasekhar and Paul Von Ragué Schleyer
Journal of Computational Chemistry, 1982, 3(3), 363–371
DOI: 10.1002/jcc.540030311

Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li–F
Timothy Clark, Jayaraman Chandrasekhar, Günther W. Spitznagel and Paul Von Ragué Schleyer
Journal of Computational Chemistry, 1983, 4(3), 294–301
DOI: 10.1002/jcc.540040303

Atom equivalents for relating ab initio energies to enthalpies of formation
Mustafa R. Ibrahim and Paul Von Ragué Schleyer
Journal of Computational Chemistry, 1985, 6(3), 157–167
DOI: 10.1002/jcc.540060302

Does CH5+ prefer a C2v rather than a Cs structure?
Paul Von Ragué Schleyer and José Walkimar De M. Carneiro
Journal of Computational Chemistry, 1992, 13(8), 997–1003
DOI: 10.1002/jcc.540130810

Is tetrahedral H42+ a minimum? Anomalous behavior of popular basis sets with the standard p exponents on hydrogen
Mikhail N. Glukhovtsev, Paul Von Ragué Schleyer, Nicolaas J.R. van Eikema Hommes, Jose Walkimar De M. Carneiro and Wolfram Koch
Journal of Computational Chemistry, 1993, 14(3), 285–294
DOI: 10.1002/jcc.540140305

Theoretical investigation of the relative stabilities of XSSX and X2SS isomers (X = F, Cl, H, and CH3)
F. Matthias Bickelhaupt, Miquel Solà and Paul von Ragué Schleyer
Journal of Computational Chemistry, 1995, 16(4), 465–477
DOI: 10.1002/jcc.540160410

Is the stereomutation of methane possible?
Melanie J. M. Pepper, Isaiah Shavitt1, Paul Von Ragué Schleyer, Mikhail N. Glukhovtsev, Rudolf Janoschek and Martin Quack
Journal of Computational Chemistry, 1995, 16(2), 207–225
DOI: 10.1002/jcc.540160208

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 R. Schleyer and Henry F. Schaefer III
Journal of Computational Chemistry, 1997, 18(1), 126–138
DOI: 10.1002/(SICI)1096-987X(19970115)18:1<126::AID-JCC12>3.0.CO;2-K

Empirical force field and ab initio calculations on allyl cations
Bernd Reindl, Timothy Clark and Paul v. R. Schleyer
Journal of Computational Chemistry, 1997, 18(4), 533–551
DOI: 10.1002/(SICI)1096-987X(199703)18:4<533::AID-JCC7>3.0.CO;2-U

The structure and stability of Si60 and Ge60 cages: A computational study
Zhongfang Chen, Haijun Jiao, Gotthard Seifert, Anselm H. C. Horn, Dengke Yu, Tim Clark, Walter Thiel and Paul Von Ragué Schleyer
Journal of Computational Chemistry, 2003, 24(8), 948–953
DOI: 10.1002/jcc.10266

The existence of secondary orbital interactions
Chaitanya S. Wannere, Ankan Paul, Rainer Herges, K. N. Houk, Henry F. Schaefer III and Paul Von Ragué Schleyer
Journal of Computational Chemistry, 2007, 28(1), 344–361
DOI: 10.1002/jcc.20532

Bay-type H···H “bonding” in cis-2-butene and related species: QTAIM versus NBO description
Frank Weinhold, Paul von Ragué Schleyer and William Chadwick McKee
Journal of Computational Chemistry, 2014, 35(20), 1499–1508
DOI: 10.1002/jcc.23654

Polysila analogs of aromatic hydrocarbon ions: Structures and energies of Si3H3+, Si4H44+, and Si5H5
Anatoli Korkin, Mikhail Glukhovtsev and Paul von Ragué Schleyer
International Journal of Quantum Chemistry, 1993, 46(1), 137–144
DOI: 10.1002/qua.560460114

Molecular structures, thermochemistry, and electron affinities for the dichlorine oxides: Cl2On/Cl2On (n = 1–4)
Qianshu Li, Shunfeng Lü, Yaoming Xie, Paul V. R. Schleyer and Henry F. Schaefer III
International Journal of Quantum Chemistry, 2003, 95(6), 731–757
DOI: 10.1002/qua.10634

Periodane: A wealth of structural possibilities revealed by the Kick procedure
Partha P. Bera, Paul v. R. Schleyer and Henry F. Schaefer III
International Journal of Quantum Chemistry, 2007, 107(12), 2220–2223
DOI: 10.1002/qua.21322

A study of aromatic three membered rings
Hong-Jian Wang, Paul v. R. Schleyer, Judy I. Wu, Yan Wang and Hai-Jun Wang
International Journal of Quantum Chemistry, 2011, 111(5), 1031–1038
DOI: 10.1002/qua.22453


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