STRUCTURE-ACTIVITY AND THEORETICAL-STUDIES OF INTRAMOLECULAR HETEROCYCLE INTERACTIONS IN A SERIES OF NOVEL H2-LABELED HISTAMINE-RECEPTOR ANTAGONISTS
WC LUMMA , JJ BALDWIN , WA BOLHOFER , JM HOFFMAN
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 183 ( MAR) 59 -MEDI
1982
and Their Application to the Study of Simple Reaction Potential Surfaces
JA POPLE , R KRISHNAN , HB SCHLEGEL
Some theoretical aspects of internal molecular motion: energy surfaces and molecular vibrations.
Hans Bernhard Schlegel
5
2002
Gaussian 98 (Revision A 7)[M/CD]
MJ Frisch , GW Trucks , HB Sehlegel ,
2
ch, J. Chem. Phys.
H Bernhard SCHLEGEL , SOSA Carlos
Phys. Rev 16 82 -82
1988
Merck Sharp & Dohme Research Laboratories Rahway, New Jersey 07065
H Bernhard Schlege
1987
A Numerical Study of Pulse-Shape Control of Non-Adiabatic Electron Excitation in the Strong-Field Regime
Alexei Markevitch , H. Bernhard Schlegel , Robert Levis , Dmitri Romanov
Bulletin of the American Physical Society
2007
Car-Parrinello Molecular Dynamics Propagating the Density Matrix with Gaussian Orbitals
H. Bernhard Schlegel
APS March Meeting Abstracts
2001
Phenanthroline-Catalyzed Stereoselective Formation of α-1,2-cis 2-Deoxy-2-Fluoro Glycosides
H. Bernhard Schlegel , Hien M. Nguyen , Paul M. DeMent , Richard N. Schaugaard
ACS Catalysis 11 ( 4) 2108 -2120
2021
Evaluation of S2 for correlated wave functions and spin projection of unrestricted Mo/ller–Plesset perturbation theory
Wei Chen , H. Bernhard Schlegel
Journal of Chemical Physics 101 ( 7) 5957 -5968
171
1994
Metallapyrimidines and Metallapyrimidiniums from Oxidative Addition of Pyrazolate N−N Bonds to Niobium(III), Niobium(IV), and Tantalum(IV) Metal Centers and Assessment of Their Aromatic Character
T. Hiran Perera , Richard L. Lord , Mary Jane Heeg , H. Bernhard Schlegel
Organometallics 31 ( 17) 5971 -5974
11
2012
Combining Synchronous Transit and Quasi-Newton Methods to Find Transition States
Chunyang Peng , H. Bernhard Schlegel
Israel Journal of Chemistry 33 ( 4) 449 -454
2,243
1993
Molecular Orbital Studies of Titanium Nitride Chemical Vapor Deposition: Imido Dimer Formation and Elimination Reactions
Jason B. Cross , Stanley M. Smith , H. Bernhard Schlegel
Chemistry of Materials 13 ( 3) 1095 -1100
6
2001
Molecular Orbital Studies of Titanium Nitride Chemical Vapor Deposition: Gas Phase Complex Formation, Ligand Exchange, and Elimination Reactions
Jason B. Cross , H. Bernhard Schlegel
Chemistry of Materials 12 ( 8) 2466 -2474
19
2000
Bond Dissociation Energy of Peroxides Revisited.
Robert D. Bach , H. Bernhard Schlegel
Journal of Physical Chemistry A 124 ( 23) 4742 -4751
4
2020
Angular Dependence of Strong Field Ionization of 2-Phenylethyl-N,N-dimethylamine (PENNA) Using Time-Dependent Configuration Interaction with an Absorbing Potential.
Paul Hoerner , Wen Li , H Bernhard Schlegel ,
Journal of Physical Chemistry A 124 ( 23) 4777 -4781
1
2020
On the additivity of basis set effects in some simple fluorine containing systems
Edgar W. Ignacio , H. Bernhard Schlegel
Journal of Computational Chemistry 12 ( 6) 751 -760
11
1991
Controlling the strong field fragmentation of ClCHO+ using two laser pulses -an ab initio molecular dynamics simulation.
Xuetao Shi , H. Bernhard Schlegel
Journal of Computational Chemistry 40 ( 1) 200 -205
4
2019
Optimization of equilibrium geometries and transition structures
H. Bernhard Schlegel
Journal of Computational Chemistry 3 ( 2) 214 -218
4,176
1982
Ab initio computation of force constants. The second and third period hydrides
H. Bernhard Schlegel , Saul Wolfe , Fernando Bernardi
Journal of Chemical Physics 63 ( 8) 3632 -3638
144
1975