2008 |
15 | EE | 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.
Journal of Computational Chemistry 29(5): 781-787 (2008) |
2007 |
14 | 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) |
2003 |
13 | EE | 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.
Journal of Computational Chemistry 24(8): 948-953 (2003) |
2001 |
12 | EE | Paul von Ragué Schleyer:
An appreciation.
Journal of Computational Chemistry 22(13): 9-11 (2001) |
1998 |
11 | EE | Bernd Reindl,
Paul von Ragué Schleyer:
Molecular mechanics and ab initio calculations on cyclopentadienyl cations.
Journal of Computational Chemistry 19(12): 1402-1420 (1998) |
10 | EE | Feng Long Gu,
Xiaomei Yang,
Au-Chin Tang,
Haijun Jiao,
Paul von Ragué Schleyer:
Structure and stability of B+13 clusters.
Journal of Computational Chemistry 19(2): 203-214 (1998) |
1997 |
9 | 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) |
8 | EE | Bernd Reindl,
Timothy Clark,
Paul von Ragué Schleyer:
Empirical force-field and ab initio calculations on delocalized open chain cations.
Journal of Computational Chemistry 18(1): 28-44 (1997) |
7 | EE | Bernd Reindl,
Timothy Clark,
Paul von Ragué Schleyer:
Empirical force field and ab initio calculations on allyl cations.
Journal of Computational Chemistry 18(4): 533-551 (1997) |
1996 |
6 | EE | Bernd Reindl,
Timothy Clark,
Paul von Ragué Schleyer:
A new method for empirical force field calculations on localized and delocalized carbocations.
Journal of Computational Chemistry 17(12): 1406-1430 (1996) |
5 | EE | 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.
Journal of Computational Chemistry 17(7): 905-909 (1996) |
1995 |
4 | | Melanie J. M. Pepper,
Isaiah Shavitt,
Paul von Ragué Schleyer,
Mikhail N. Glukhovtsev,
Rudolf Janoschek,
Martin Quack:
Is the Stereomutation of Methane Possible?
Journal of Computational Chemistry 16(2): 207-225 (1995) |
3 | | F. 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.
Journal of Computational Chemistry 16(4): 465-477 (1995) |
1994 |
2 | | 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.
Journal of Computational Chemistry 15(3): 322-332 (1994) |
1 | | Ahmed M. El-Nahas,
Paul von Ragué Schleyer:
Structures and Stabilization Energies of Methyl Anions with Main Group Stubstituens from the First Five Periods.
Journal of Computational Chemistry 15(6): 596-627 (1994) |