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)

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)

Exploring potential energy surfaces for chemical reactions: An overview of some practical methods. - H. Bernhard Schlegel (J. Comput. Chem., 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)

A toolkit to assist ONIOM calculations. - Peng Tao 001; H. Bernhard Schlegel (J. Comput. Chem., 2010)

Using bonding to guide transition state optimization. - Adam B. Birkholz; H. Bernhard Schlegel (J. Comput. Chem., 2015)

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)