Some Practical Suggestions for Optimizing Geometries and Locating Transition States
H. Bernhard Schlege
New Theoretical Concepts for Understanding Organic Reactions 33 -53
44
1989
Theoretical estimation of pKa values of pyrazinylguanidine derivatives
Mark G. Bock , H. Bernard Schlegel , Graham M. Smith
Journal of Organic Chemistry 12 ( 36) 1925 -1927
5
1981
An Ab initio theoretical study of the eliminative ring fission in cyclopropylmethanide and cyclobutylmethanide
Glauco Tonachini , Fernando Bernardi , H. Bernard Schlegel , Charles J. M. Stirling
Journal of The Chemical Society-perkin Transactions 1 ( 5) 705 -709
2
1988
An ab initio MO study of the thermal decomposition of chlorinated monosilanes, SiH4-nCln (n = 0-4)
Ming Der Su , H. Bernard Schlegel
The Journal of Physical Chemistry 97 ( 39) 9981 -9985
104
1993
Kinetic Isotope Effects as a Guide to Transition State Geometries for the Intramolecular Cope and Ylide Elimination Reactions. An ab Initio MO Study
Robert D. Bach , Carlos Gonzalez , Jose L. Andres , H. Bernard Schlegel
Journal of Organic Chemistry 60 ( 14) 4653 -4656
4
1995
Transition structure for the epoxidation of alkenes with peroxy acids. A theoretical study
Robert D. Bach , Amy L. Owensby , Carlos Gonzalez , H. Bernard Schlegel
Journal of the American Chemical Society 113 ( 6) 2338 -2339
36
1991
Using Stationary Points on Potential Energy Surfaces to Model Intermolecular Interactions and Retention in Gas Chromatography
J. Struble , H. L. S. Holmes , J. E. Knox , H. P. Hratchian
Chromatographia 59 ( 5) 329 -334
2
2004
THE SEARCH FOR A DOUBLE-STUFFED URANIUM METALLOCENE
H. B. Schlegel , J. L. Sonnenberg , J. Zhou
Ohio State University
2008
Ab Initio Study of the Transition State and Forward and Reverse Rate Constants for C2H5⇌ H + C2H4
W. L. Hase , H. B. Schlegel , V. Balbyshev , M. Page
Journal of Physical Chemistry A 101 ( 27) 5026 -5026
3
1997
Ab Initio Molecular Orbital Calculations of Ring Opening of Cyclopropylcarbinyl Radicals
Felix N. Martinez , H. B. Schlegel , Martin Newcomb
Journal of Organic Chemistry 61 ( 24) 8547 -8550
16
1996
An ab Initio Study of Hydrogen Atom Abstractions from Substituted Methanes by Substituted Methyl Radicals
Gary L. Fox , H. B. Schlegel
The Journal of Physical Chemistry 96 ( 1) 298 -302
15
1992
Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method.
H. P. Hratchian , H. B. Schlegel
Journal of Chemical Theory and Computation 1 ( 1) 61 -69
549
2005
Theoretical calculations and drug design.
P. Gund , H. B. Schlegel
Annals of the New York Academy of Sciences 367 ( 1) 510 -517
2
1981
Binary association complexes of lithium monohydride, beryllium dihydride, and borane. Relative isomer stabilities and barrier heights for their interconversion: energy barriers in the dimerization reactions
D. J. DeFrees , Krishnan. Raghavachari , H. B. Schlegel , J. A. Pople
The Journal of Physical Chemistry 91 ( 7) 1857 -1864
34
1987
Photodissociation dynamics of ethylsilane: Ab initio and RRKM study
J. S. Francisco , H. B. Schlegel
Journal of Chemical Physics 88 ( 6) 3736 -3746
18
1988
Geometry optimization with QM/MM methods II: Explicit quadratic coupling
T. Vreven , M. J. Frisch , K. N. Kudin , H. B. Schlegel
Molecular Physics 104 ( 5) 701 -714
153
2006
Moeller-Plesset study of the H4CO potential energy surface
L. B. Harding , H. B. Schlegel , R. Krishnan , J. A. Pople
The Journal of Physical Chemistry 84 ( 25) 3394 -3401
94
1980
Derivative studies in configuration–interaction theory
R. Krishnan , H. B. Schlegel , J. A. Pople
The Journal of Chemical Physics 72 ( 8) 4654 -4655
230
1980
Surface-Enhanced Raman Spectra of Phthalimide. Interpretation of the SERS Spectra of the Surface Complex Formed on Silver Islands and Colloids
R. F. Aroca , R. E. Clavijo , M. D. Halls , H. B. Schlegel
Journal of Physical Chemistry A 104 ( 42) 9500 -9505
70
2000
Atmospheric chemistry of titan : ab initio study of the reaction between nitrogen atoms and methyl radicals
Carlos Gonzalez , H. B. Schlegel
Journal of the American Chemical Society 114 ( 23) 9118 -9122
17
1992