这里会显示出您选择的修订版和当前版本之间的差别。
两侧同时换到之前的修订记录前一修订版后一修订版 | 前一修订版上一修订版两侧同时换到之后的修订记录 | ||
adf:正确引用adf [2022/03/11 16:20] – liu.jun | adf:正确引用adf [2022/12/16 13:38] – [如何引用AMS?] liu.jun | ||
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- | ====== | + | ====== |
- | 合法的ADF用户,应根据SCM公司与用户之间签订的许可协议(用户在购买过程中,已签署该协议),正确地进行引用: | + | 合法的AMS用户,应根据SCM公司与用户之间签订的许可协议(用户在购买过程中,已签署该协议),正确地进行引用: |
===== 一般性引用 ===== | ===== 一般性引用 ===== | ||
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* C. Fonseca Guerra, J.G. Snijders, G. te Velde and E.J. Baerends, Towards an order-N DFT method, Theoretical Chemistry Accounts 99, 391 (1998) | * C. Fonseca Guerra, J.G. Snijders, G. te Velde and E.J. Baerends, Towards an order-N DFT method, Theoretical Chemistry Accounts 99, 391 (1998) | ||
- | * E.J. Baerends, T. Ziegler, J. Autschbach, D. Bashford, A. Bérces, F.M. Bickelhaupt, | + | * E.J. Baerends, T. Ziegler, J. Autschbach, D. Bashford, A. Bérces, F.M. Bickelhaupt, |
**BAND模块**:应引用如下文献,并说明软件的版本号: | **BAND模块**:应引用如下文献,并说明软件的版本号: | ||
行 32: | 行 32: | ||
* A.C.T. van Duin, S. Dasgupta, F. Lorant, and W. A. Goddard, ReaxFF: A reactive force field for hydrocarbons, | * A.C.T. van Duin, S. Dasgupta, F. Lorant, and W. A. Goddard, ReaxFF: A reactive force field for hydrocarbons, | ||
* Chenoweth, A.C.T. van Duin, and W.A. Goddard, ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation, Journal of Physical Chemistry A 112, 1040-1053 (2008) | * Chenoweth, A.C.T. van Duin, and W.A. Goddard, ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation, Journal of Physical Chemistry A 112, 1040-1053 (2008) | ||
- | * ReaxFF | + | |
Monte-Carlo force-field optimizer | Monte-Carlo force-field optimizer | ||
行 38: | 行 38: | ||
* C.C. Pye, T. Ziegler, E. van Lenthe, J.N. Louwen, An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package. Part II. COSMO for real solvents, Can. J. Chem. 87, 790 (2009) | * C.C. Pye, T. Ziegler, E. van Lenthe, J.N. Louwen, An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package. Part II. COSMO for real solvents, Can. J. Chem. 87, 790 (2009) | ||
- | * J.N. Louwen, C.C. Pye, E. van Lenthe, E.S. McGarrity, R. Xiong, S.I. Sandler, R.I. Burnett, | + | * J.N. Louwen, C.C. Pye, E. van Lenthe, E.S. McGarrity, R. Xiong, S.I. Sandler, R.I. Burnett, |
如果使用了COSMO-SAC 2013还需要引用: | 如果使用了COSMO-SAC 2013还需要引用: |