报告题目：Highly accurate composite ab initio methods:
From thermochemical to biochemical applications
报告人： Asst/Prof Amir Karton
University of Western Australia, Australia
时间： 11月5日（周四) 下午4:00
地点： 卢嘉锡楼报告厅（202）
以下是报告的摘要部分：
Abstract
During the past decade, computational chemistry has had an increasingly important impact on almost all branches of chemistry as a new approach for solving chemical problems at the molecular level and in obtaining information that is not accessible by experiment. Ab initio theoretical methods have now been refined to the point where, for medium-sized systems with up to ~50 non-hydrogen atoms, they can determine very accurate thermochemical, kinetic, spectroscopic, and electrical properties.
First-principles thermochemical methods combine large-scale electronic structure calculations with extrapolation and explicitly correlated techniques to achieve unprecedented accuracies in thermochemical and kinetic predictions.1,2,3 This talk will review recent advances in composite ab initio theories with emphasis on applications to medium-sized molecules of biochemical,4,5,6 nanochemical,7,8,9,10 and atmospheric11 relevance.12
1 K. A. Peterson, D. Feller, D. A. Dixon, Theor. Chem. Acc. 131, 1079 (2012).
2 A. Karton, S. Daon, J. M. L. Martin, Chem. Phys. Lett. 510, 165 (2011).
3 A. Karton, J. M. L. Martin, J. Chem. Phys. 133 144102 (2010).
4 A. Karton, J. M. L. Martin, J. Chem. Phys. 136, 124114 (2012).
5 A. Karton, L.-J. Yu, M. K. Kesharwani, J. M. L. Martin, Theor. Chem. Acc. 133, 1483 (2014).
6 L. Goerigk, A. Karton, J. M. L. Martin, L. Radom, Phys. Chem. Chem. Phys. 15, 7028 (2013).
7 A. Karton, B. Chan, K. Raghavachari, L. Radom, J. Phys. Chem. A 117, 1834 (2013).
8 W. Wan, A. Karton, Chem. Phys. Lett., submitted (2015).
9 A. Karton, P. R. Schreiner, J. M. L. Martin, J. Comput. Chem. available online (2015). DOI: 10.1002/jcc.23963
10 A. Karton, Chem. Phys. Lett. 614, 156 (2014).
11 A. Karton, Chem. Phys. Lett. 585, 330 (2014).
12 For more information visit: http://www.chemtheorist.com
欢迎有兴趣的老师同学参加！
固体表面物理化学国家重点实验室
biwn必赢
2015年11月3日
