设为首页
收藏本站
网站地图
|
English
|
公务邮箱
About the library
Background
History
Leadership
Organization
Readers' Guide
Opening Hours
Collections
Help Via Email
Publications
Electronic Information Resources
常用资源
电子图书
期刊论文
学位会议
外文资源
特色专题
内部出版物
CNKI学位论文(3)
在“
ACS电子期刊
”中,
命中:
6
条,耗时:小于0.01 秒
在所有数据库中总计命中:
3
条
1.
A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding
作者:
Anthony
Scemama
;
Nicolas Renon
;
Mathias Rapacioli
刊名:Journal of Chemical Theory and Computation
出版年:2014
2.
Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree鈥揊ock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule
作者:
Michel Caffarel
;
Emmanuel Giner
;
Anthony
Scemama
;
Alejandro Ram铆rez-Sol铆s
刊名:Journal of Chemical Theory and Computation
出版年:2014
3.
Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction
作者:
Mathias Rapacioli
;
Fernand Spiegelman
;
Anthony
Scemama
;
Andre虂 Mirtschink
刊名:Journal of Chemical Theory and Computation
出版年:2011
4.
Electron Pair Localization Function (EPLF) for Density Functional Theory and ab Initio Wave Function-Based Methods: A New Tool for Chemical Interpretation
作者:
Anthony
Scemama
;
Michel Caffarel
;
Robin Chaudret
;
Jean-Philip Piquemal
刊名:Journal of Chemical Theory and Computation
出版年:2011
5.
Bond Breaking and Bond Making in Tetraoxygen: Analysis of the O2(X3Σg−) + O2(X3Σg−) O
作者:
Anthony
Scemama
;
Michel Caffarel
;
Alejandro Ramrez-Sols
刊名:Journal of Physical Chemistry A
出版年:2009
6.
Energies, Stability and Structure Properties of Radicals Derived from Organic Sulfides Containing an Acetyl Group after the •OH Attack: ab Initio and DFT Calculations vs Experiment
作者:
Jacqueline Bergè
s ;
Nicolas Varmenot
;
Anthony
Scemama
;
Zohreh Abedinzadeh
;
Krzysztof Bobrowski
刊名:Journal of Physical Chemistry A
出版年:2008
1
按检索点细分(6)
题名(6)
按出版年细分(6)
2014年(2)
2011年(2)
2009年(1)
2008年(1)
NGLC 2004-2010.National Geological Library of China All Rights Reserved.
Add:29 Xueyuan Rd,Haidian District,Beijing,PRC. Mail Add: 8324 mailbox 100083
For exchange or info please contact us via
email
.