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个人简介
Our lab is involved in both the development and the application of new methods in ab initio molecular orbital (MO) theory. The development efforts are centered around analytical energy derivatives and the use of these derivatives to explore potential energy surfaces. Over the past 30 years, our group and others have developed efficient computer programs to calculate energy derivatives for a variety of levels of ab initio MO theory. Our current efforts include the development of new algorithms using derivatives for geometry optimization, searching for transition states and following reaction paths. We have devised efficient code to compute classical trajectories for molecular dynamics directly from the MO calculations. To aid in the study of radicals, we have developed spin projection methods to obtain more accurate energetics for open shell systems.
研究兴趣
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JOURNAL OF PHYSICAL CHEMISTRY Ano. 11 (2024): 2072-2091
The journal of physical chemistry. A (2024)
Volker Blum, Ryoji Asahi,Jochen Autschbach, Christoph Bannwarth,Gustav Bihlmayer,Stefan Blügel,Lori A. Burns,T. Daniel Crawford,William Dawson,Wibe Albert de Jong,Claudia Draxl, Claudia Filippi,
Electronic Structure (2024)
The journal of physical chemistry. Ano. 29 (2023): 6040-6050
Journal of the American Chemical Societyno. 36 (2023): 19642-19654
Physical review lettersno. 8 (2023): 083202
Journal of the American Chemical Societyno. 36 (2023): 19642-19654
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