中
Home
Research
PBE-ACDH
XPBE
X3LYP
X1, X1s
XO
DCMB
REST_TENSORS
Team
Group Leader
Current Members
Assistant Manager
Post-doc
PhD
Master
Former Group Members
Publications
papers
2022
2021
2020
2019
2018
2017
2015-2016
2013-2014
2010-2012
2006-2009
2000-2005
1996-1999
1995 and before
Books and Chapters
Academic Activities
Invited Presentations
Academic Activities
Invited Presentations
Invited Presentations
2011 NCQC
于2011 年5 月27‐30 日, 参加由中国化学会主办、中国科学技术大学化学与材料科学学院和合肥微尺度物质科学国家实验室承办的第十一届全国量子化学会议,并作大会报告“Extend the applicability of B3LYP”。
Visiting Prof. Carlo Adamo in Paris
Visiting Prof. Calro Admo’s group at the Laboratoire d’Electrochimie Chimie des Interfaces et Electrochimie (LECIME, UMR CNRS 7575) of the Ecole Nationale.This visit will…
大路煤化工产学研创新基地挂牌仪式暨产学研创新基地第一次学术研讨会
受李永旺研究员邀请,参加鄂尔多斯大路煤化工产学研创新基地挂牌仪式暨产学研创新基地第一次学术研讨会,邀请报告…
The 13th Asian Workshop on First-Principles Electronic Structure Calculations
“Extending the applicability of B3LYP”, The 13th Asian Workshop on First-Principles Electronic Structure Calculations, November 1 - 3, 2010, POSTECH, Pohang, Korea
Nordic-China Symposium on Molecular Bio- and Nanoscience
“Prediction of bond dissociation energies by density functional theory methods” Nordic-China Symposium on Molecular Bio- and Nanoscience, Sep. 20-25…
International Symposium on the Multi-scale Modeling and Simulation of Materials
“An extended ONIOM method for accurate geometry optimization of zeolite”, International Symposium on the Multiscale Modeling and Simulation of Materials, June 29, 2010 in Shanghai.
First Sino-German Workshop on "Frontiers in Catalysis"
“An extended ONIOM method for accurate geometry optimization of zeolite”, First Sino-German Workshop Frontiers in Catalysis, June 6-9, 2010 i…
理论与计算化学2010 北京研讨会
“XYG4-OS: An accurate and fast fift…
KAIST, Korea 2
“New generation of density functional for accurate de…
KAIST, Korea
“NOx storage mechanism on NSR catalysts”, KAIST, Kore…
1st French-Chinese workshop in theoretical chemistry (FCWTC)
“Extending the applicability of B3LYP”,…
ISTCP-VI
“Extending the applicability of B3LYP”, The 6th Congress of the International
Joint Symposium of PCOSS and CRC
“Developing Selective Oxidation Catalysts of Light Alkanes: From Fundament…
ICCMSE, Greece
“Accurate prediction of heats of formation by a combined method of density functional theory and neural-network correction”…
KTH
“Accurate prediction of heats of formation by a combined method of den…
The XIIth ICQC
“Hydrogen abstraction mechanism for C-H activation by metal oxo compounds”, The XIIth International Congress of Quantum Chemi…
首页
上一页
5
6
7