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ORCIDPaul von Ragué Schleyer
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2010 – 2019
- 2014
[j21]Frank Weinhold
, Paul von Ragué Schleyer, William Chadwick McKee:
Bay-type H···H "bonding" in cis-2-butene and related species: QTAIM versus NBO description. J. Comput. Chem. 35(20): 1499-1508 (2014)
2000 – 2009
- 2008
- [j20]Zhen Zhou, Jijun Zhao, Paul von Ragué Schleyer, Zhongfang Chen:
Insertion of C50 into single-walled carbon nanotubes: Selectivity in interwall spacing and C50 isomers. J. Comput. Chem. 29(5): 781-787 (2008) - 2007
- [j19]Chaitanya S. Wannere, Ankan Paul, Rainer Herges, Kendall N. Houk, Henry F. Schaefer III, Paul von Ragué Schleyer:
The existence of secondary orbital interactions. J. Comput. Chem. 28(1): 344-361 (2007) - 2003
- [j18]Zhongfang Chen, Haijun Jiao, Gotthard Seifert, Anselm H. C. Horn, Dengke Yu, Timothy Clark, Walter Thiel, Paul von Ragué Schleyer:
The structure and stability of Si60 and Ge60 cages: A computational study. J. Comput. Chem. 24(8): 948-953 (2003) - 2001
- [j17]Paul von Ragué Schleyer:
An appreciation. J. Comput. Chem. 22(13): 9-11 (2001)
1990 – 1999
- 1998
- [j16]Feng Long Gu, Xiaomei Yang, Au-Chin Tang, Haijun Jiao, Paul von Ragué Schleyer:
Structure and stability of B+13 clusters. J. Comput. Chem. 19(2): 203-214 (1998) - [j15]Bernd Reindl, Paul von Ragué Schleyer:
Molecular mechanics and ab initio calculations on cyclopentadienyl cations. J. Comput. Chem. 19(12): 1402-1420 (1998) - 1997
- [j14]Bernd Reindl, Timothy Clark, Paul von Ragué Schleyer:
Empirical force-field and ab initio calculations on delocalized open chain cations. J. Comput. Chem. 18(1): 28-44 (1997) - [j13]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. J. Comput. Chem. 18(1): 126-138 (1997) - [j12]Bernd Reindl, Timothy Clark, Paul von Ragué Schleyer:
Empirical force field and ab initio calculations on allyl cations. J. Comput. Chem. 18(4): 533-551 (1997) - 1996
- [j11]Ramón López, José A. Sordo, Tomás Luis Sordo, Paul von Ragué Schleyer:
Ab initio study of the formation of C3H3+ from the reaction of CH3+ with acetylene. J. Comput. Chem. 17(7): 905-909 (1996) - [j10]Bernd Reindl, Timothy Clark, Paul von Ragué Schleyer:
A new method for empirical force field calculations on localized and delocalized carbocations. J. Comput. Chem. 17(12): 1406-1430 (1996) - 1995
- [j9]Melanie J. M. Pepper, Isaiah Shavitt, Paul von Ragué Schleyer, Mikhail N. Glukhovtsev, Rudolf Janoschek, Martin Quack:
Is the Stereomutation of Methane Possible? J. Comput. Chem. 16(2): 207-225 (1995) - [j8]Friedrich Matthias Bickelhaupt, Miquel Solà, Paul von Ragué Schleyer:
Theoretical Investigation of the Relative Stabilites of XSSX and X2SS Isomers (X=F, C1, H, and CH3. J. Comput. Chem. 16(4): 465-477 (1995) - 1994
- [j7]Andrea Dorigo, Paul von Ragué Schleyer, Pavel Hobza:
The Structures of LiNC, NaNC, and KNC: Potential Energy Surface for the Orbiting Motion of the Metal Cation around the CN Group. J. Comput. Chem. 15(3): 322-332 (1994) - [j6]Ahmed M. El-Nahas, Paul von Ragué Schleyer:
Structures and Stabilization Energies of Methyl Anions with Main Group Stubstituens from the First Five Periods. J. Comput. Chem. 15(6): 596-627 (1994) - 1993
- [j5]Norman L. Allinger, Paul von Ragué Schleyer:
Editorial. J. Comput. Chem. 14(1): 1 (1993) - [j4]Mikhail N. Glukhovtsev, Paul von Ragué Schleyer, Nicolaas J. R. van Eikema Hommes, Jose Walkimar De M. Carneiro, Wolfram Koch:
Is tetrahedral H42+ a minimum? Anomalous behavior of popular basis sets with the standard p exponents on hydrogen. J. Comput. Chem. 14(3): 285-294 (1993) - [j3]Peng Wang, Yala Zhang, Rainer Glaser, Andrew Streitwieser, Paul von Ragué Schleyer:
Ab initio calculations on phosphorus compounds. II. Effects of disubstitution on ligand apicophilicity in phosphoranes. J. Comput. Chem. 14(5): 522-529 (1993) - [j2]Dietmar Heidrich, Nicolaas J. R. van Eikema Hommes, Paul von Ragué Schleyer:
Ab initio models for multiple-hydrogen exchange: Comparison of cyclic four- and six-center systems. J. Comput. Chem. 14(10): 1149-1163 (1993)
1980 – 1989
- 1988
- [j1]Paul von Ragué Schleyer:
Application of semi-empirical and ab initio quantum mechanical calculations. J. Comput. Aided Mol. Des. 2(3): 223-224 (1988)
Coauthor Index
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