H. Bernhard Schlegel

According to our database, H. Bernhard Schlegel authored at least 7 papers between 1996 and 2019.

Collaborative distances:

• Dijkstra number of six.
• Erdős number of five.

2019

Controlling the strong field fragmentation of ClCHO+ using two laser pulses -an ab initio molecular dynamics simulation.

Xuetao Shi, H. Bernhard Schlegel

J. Comput. Chem., 2019

2015

Using bonding to guide transition state optimization.

Adam B. Birkholz, H. Bernhard Schlegel

J. Comput. Chem., 2015

2010

A toolkit to assist ONIOM calculations.

Peng Tao, H. Bernhard Schlegel

J. Comput. Chem., 2010

2003

Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints.

Thom Vreven, Keiji Morokuma, Ödön Farkas, H. Bernhard Schlegel, Michael J. Frisch

J. Comput. Chem., 2003

Exploring potential energy surfaces for chemical reactions: An overview of some practical methods.

H. Bernhard Schlegel

J. Comput. Chem., 2003

1998

Computational study on nature of transition structure for oxygen transfer from dioxirane and carbonyloxide.

Anwar G. Baboul, H. Bernhard Schlegel, Mikhail N. Glukhovtsev, Robert D. Bach

J. Comput. Chem., 1998

1996

Using redundant internal coordinates to optimize equilibrium geometries and transition states.

Chunyang Peng, Philippe Y. Ayala, H. Bernhard Schlegel, Michael J. Frisch

J. Comput. Chem., 1996