Application of semi-empirical and ab initio quantum mechanical calculations. - Paul von Ragué Schleyer (J. Comput. Aided Mol. Des., 1988)

Editorial. - Norman L. Allinger; Paul von Ragué Schleyer (J. Comput. Chem., 1993)

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; Wolfram Koch (J. Comput. Chem., 1993)

Ab initio models for multiple-hydrogen exchange: Comparison of cyclic four- and six-center systems. - Dietmar Heidrich; Nicolaas J. R. van Eikema Hommes; Paul von Ragué Schleyer (J. Comput. Chem., 1993)

Ab initio calculations on phosphorus compounds. II. Effects of disubstitution on ligand apicophilicity in phosphoranes. - Peng Wang; Yala Zhang; Rainer Glaser; Andrew Streitwieser; Paul von Ragué Schleyer (J. Comput. Chem., 1993)

The Structures of LiNC, NaNC, and KNC: Potential Energy Surface for the Orbiting Motion of the Metal Cation around the CN Group. - Andrea Dorigo; Paul von Ragué Schleyer; Pavel Hobza (J. Comput. Chem., 1994)

Structures and Stabilization Energies of Methyl Anions with Main Group Stubstituens from the First Five Periods. - Ahmed M. El-Nahas; Paul von Ragué Schleyer (J. Comput. Chem., 1994)

Theoretical Investigation of the Relative Stabilites of XSSX and X2SS Isomers (X=F, C1, H, and CH3. - Friedrich Matthias Bickelhaupt; Miquel Solà; Paul von Ragué Schleyer (J. Comput. Chem., 1995)

Is the Stereomutation of Methane Possible? - Melanie J. M. Pepper; Isaiah Shavitt; Paul von Ragué Schleyer; Mikhail N. Glukhovtsev; Rudolf Janoschek; Martin Quack (J. Comput. Chem., 1995)

Ab initio study of the formation of C3H3+ from the reaction of CH3+ with acetylene. - Ramón López; José A. Sordo; Tomás Luis Sordo; Paul von Ragué Schleyer (J. Comput. Chem., 1996)

A new method for empirical force field calculations on localized and delocalized carbocations. - Bernd Reindl; Timothy Clark; Paul von Ragué Schleyer (J. Comput. Chem., 1996)

Empirical force-field and ab initio calculations on delocalized open chain cations. - Bernd Reindl; Timothy Clark; Paul von Ragué Schleyer (J. Comput. Chem., 1997)

Empirical force field and ab initio calculations on allyl cations. - Bernd Reindl; Timothy Clark; Paul von Ragué Schleyer (J. Comput. Chem., 1997)

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)

Structure and stability of B+13 clusters. - Feng Long Gu; Xiaomei Yang; Au-Chin Tang; Haijun Jiao; Paul von Ragué Schleyer (J. Comput. Chem., 1998)

Molecular mechanics and ab initio calculations on cyclopentadienyl cations. - Bernd Reindl; Paul von Ragué Schleyer (J. Comput. Chem., 1998)

An appreciation. - Paul von Ragué Schleyer (J. Comput. Chem., 2001)

The structure and stability of Si60 and Ge60 cages: A computational study. - Zhongfang Chen; Haijun Jiao; Gotthard Seifert; Anselm H. C. Horn; Dengke Yu; Timothy Clark; Walter Thiel; Paul von Ragué Schleyer (J. Comput. Chem., 2003)

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)

Insertion of C50 into single-walled carbon nanotubes: Selectivity in interwall spacing and C50 isomers. - Zhen Zhou 006; Jijun Zhao; Paul von Ragué Schleyer; Zhongfang Chen (J. Comput. Chem., 2008)

Bay-type H···H "bonding" in cis-2-butene and related species: QTAIM versus NBO description. - Frank Weinhold; Paul von Ragué Schleyer; William Chadwick McKee (J. Comput. Chem., 2014)