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ORCIDH. Bernhard Schlegel
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Journal Articles
- 2019
[j7]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): 200-205 (2019)- 2015
- [j6]Adam B. Birkholz, H. Bernhard Schlegel:
Using bonding to guide transition state optimization. J. Comput. Chem. 36(15): 1157-1166 (2015) - 2010
- [j5]Peng Tao, H. Bernhard Schlegel:
A toolkit to assist ONIOM calculations. J. Comput. Chem. 31(12): 2363-2369 (2010) - 2003
- [j4]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): 760-769 (2003) - [j3]H. Bernhard Schlegel:
Exploring potential energy surfaces for chemical reactions: An overview of some practical methods. J. Comput. Chem. 24(12): 1514-1527 (2003) - 1998
- [j2]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): 1353-1369 (1998) - 1996
- [j1]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): 49-56 (1996)
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