H. Bernhard Schlegel

Publication Activity (10 Years)

Years Active: 1996-2019
Publications (10 Years): 1

Top Topics

State Transitions

Convex Optimization

Molecular Dynamics

Top Venues

J. Comput. Chem.

Publications

Xuetao Shi, H. Bernhard Schlegel
Controlling the strong field fragmentation of ClCHO+ using two laser pulses -an ab initio molecular dynamics simulation. J. Comput. Chem. 40 (1) (2019)
Adam B. Birkholz, H. Bernhard Schlegel
Using bonding to guide transition state optimization. J. Comput. Chem. 36 (15) (2015)
Peng Tao, H. Bernhard Schlegel
A toolkit to assist ONIOM calculations. J. Comput. Chem. 31 (12) (2010)
H. Bernhard Schlegel
Exploring potential energy surfaces for chemical reactions: An overview of some practical methods. J. Comput. Chem. 24 (12) (2003)
Thom Vreven, Keiji Morokuma, Ödön Farkas, H. Bernhard Schlegel, Michael J. Frisch
Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints. J. Comput. Chem. 24 (6) (2003)
Anwar G. Baboul, H. Bernhard Schlegel, Mikhail N. Glukhovtsev, Robert D. Bach
Computational study on nature of transition structure for oxygen transfer from dioxirane and carbonyloxide. J. Comput. Chem. 19 (12) (1998)
Chunyang Peng, Philippe Y. Ayala, H. Bernhard Schlegel, Michael J. Frisch
Using redundant internal coordinates to optimize equilibrium geometries and transition states. J. Comput. Chem. 17 (1) (1996)