Title：Nuts and Bolts of Computational Chemistry: A Personal Tour

报告 人：刘述斌教授 美国北卡罗莱纳大学

时间：2015年12月11日9:30 地 点：工学3号馆220

主持人：郭建维（教授）

Abstract:

Based on 30 years of my personal experience in teaching and research in the field of theoretical and computational chemistry, this talk is intended to address the following four topics about this well-appreciated, mature, and useful tool in the modern day of chemistry, physics, biology and material science research:

(1) Computational chemistry: What is it?

(2) What is it now?

(3) What can it do?

(4) What is its future?

After a brief introduction of various approaches available in computational chemistry, its practical feasibility and general applicability are showcased by a wide spectrum of applications stemmed from my collaborations in the past 10 or so years with a variety of coworkers over the world from many different disciplines, spanning from molecular structure, property, spectroscopy, and mechanism, to biological systems, nanostructures, and material science, to solar energy research, molecular dynamics and drug design etc. It is urged that this newly available tool could similarly be applied to many other fields and disciplines, same as such experimental tools as IR, UV/Vis, NMR, mass spectra, etc. A personal perspective on the future development directions of computational chemistry is also outlined at the end of the talk. This talk should be suitable for undergrads/grads students, faculty and staff members, and the general public, with no prerequisite required.

报告人简介：

刘述斌教授有30年的理论化学和计算化学教学和科研经历，发表论文160余篇，Total citations > 5200; h-index: 33。担任80余种国际国内专业杂志评审和《物理化学学报》杂志等编委，获得过多个奖项；主持和参加过多项科研项目。其主要研究兴趣是密度泛函理论（Density Functional Theory）和密度泛函活性理论（Density Functional Reactivity Theory）的理论和方法发展及其在化学化工、生命科学和材料科学中的应用。

最近3年10篇代表作：

1. Quantifying reactivity for electrophilic aromatic substitution reactions with Hirshfeld charge,J. Phys. Chem.A 2015, 119 (12), 3107–3111.

2. Origin of molecular conformational stability: Perspectives from molecular orbital interactions and density functional reactivity theory,J. Chem. Phys.2015, 142, 054107.

3. Scaling properties of information-theoretic quantities in density functional reactivity theory,Phys. Chem. Chem. Phys.2015, 17, 4977-4988.

4. Where does the electron go? The nature of ortho/para and meta group directing in electrophilic aromatic substitution,J. Chem. Phys.2014, 141, 194109.

5. Information Conservation Principle Determines Electrophilicity, Nucleophilicity, and Regioselectivity,J. Phys. Chem. A2014, 118 (20), 3698–3704.

6. Dissecting molecular descriptors into atomic contributions in density functional reactivity theory,J. Chem. Phys.2014, 140, 024109.

7. A biomimetic copper water oxidation catalyst with low overpotential,J. Am. Chem. Soc.2014, 136 (1), 273–281.

8. Highly porous and stable metal–organic frameworks for uranium extraction,Chem. Sci.2013, 4, 2396-2402.

9. Origin and nature of bond rotation barriers: A unified view,J. Phys. Chem. A2013, 117 (5), 962–965.

10. Fluorine substituents reduce charge recombination and drive structure and morphology development in polymer solar cells,J. Am. Chem. Soc.2013, 135 (5), 1806–1815.