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 | 前一修订版后一修订版两侧同时换到之后的修订记录 | ||
adf:正确引用adf [2018/02/12 12:07] – [详细功能的引用] liu.jun | adf:正确引用adf [2022/04/29 23:41] – [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: | ||
行 13: | 行 13: | ||
* 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) | ||
- | * ADF201< | + | * 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 25: | 行 25: | ||
* M. Franchini, P.H.T. Philipsen, E. van Lenthe, L. Visscher, Accurate Coulomb Potentials for Periodic and Molecular Systems through Density Fitting, Journal of Chemical Theory and Computation 10, 1994 (2014). | * M. Franchini, P.H.T. Philipsen, E. van Lenthe, L. Visscher, Accurate Coulomb Potentials for Periodic and Molecular Systems through Density Fitting, Journal of Chemical Theory and Computation 10, 1994 (2014). | ||
- | * BAND2017, SCM, Theoretical Chemistry, Vrije Universiteit, | + | * P.H.T. Philipsen, G. te Velde, E.J. Baerends, J.A. Berger, P.L. de Boeij, M. Franchini, J.A. Groeneveld, E.S. Kadantsev, R. Klooster, F. Kootstra, P. Romaniello, M. Raupach, D.G. Skachkov, J.G. Snijders, C.J.O. Verzijl, J.A. Celis Gil, J. M. Thijssen, G. Wiesenekker, |
**ReaxFF模块:**应引用如下文献,并说明软件的版本号: | **ReaxFF模块:**应引用如下文献,并说明软件的版本号: | ||
+ | |||
* 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, | ||
- | + | | |
- | | + | |
- | + | Monte-Carlo force-field optimizer | |
- | * ReaxFF | + | |
- | + | ||
- | <color blue> | + | |
**COSMO-RS模块** | **COSMO-RS模块** | ||
* 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) | ||
- | * ADF2017 COSMO-RS, SCM, Theoretical Chemistry, Vrije Universiteit, | + | * J.N. Louwen, C.C. Pye, E. van Lenthe, E.S. McGarrity, R. Xiong, S.I. Sandler, R.I. Burnett, <color blue> |
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: | ||
行 46: | 行 44: | ||
* R. Xiong, S.I. Sandler, R.I. Burnett, An improvement to COSMO-SAC for predicting thermodynamic properties, Ind. Eng. Chem. Res. 53, 8265 (2014) | * R. Xiong, S.I. Sandler, R.I. Burnett, An improvement to COSMO-SAC for predicting thermodynamic properties, Ind. Eng. Chem. Res. 53, 8265 (2014) | ||
+ | <color blue> | ||
===== 详细功能的引用 ===== | ===== 详细功能的引用 ===== | ||
行 58: | 行 56: | ||
**ReaxFF模块** | **ReaxFF模块** | ||
- | Force-bias Monte Carlo (fbMC)功能应引用 | + | |
- | + | ||
- | * M. J. Mees, G. Pourtois, E. C. Neyts, B. J. Thijsse, A. Stesmans, Uniform-acceptance force-bias Monte Carlo method with time scale to study solid-state diffusion, Physical Review B 85, 134301 (2012) | + | |
- | Grand Canonical Monte Carlo (GCMC) | + | |
- | + | ||
- | * Thomas P. Senftle, Randall J. Meyer, Michael J. Janik and Adri C.T. van Duin, Development of a ReaxFF potential for Pd/O and application to palladium oxide formation, J. Chem. Phys. 139, 044109 (2013) | + | |
- | + | ||
- | * Thomas P. Senftle, Adri C.T. van Duin, Michael J. Janik, Determining in situ phases of a nanoparticle catalyst via grand canonical Monte Carlo simulations with the ReaxFF potential, Catalysis Communications **volume 52**, 5 July 2014, Pages 72–77 | + | |
- | + | ||
- | Monte-Carlo force-field optimizer | + | |
* E. Iype, M. Huetter, A.P.J. Jansen, S.V. Nedea, C.C.M. Rindt, Parameterization of a Reactive Force Field Using a Monte Carlo Algorithm, J. Comp. Chem. 34, 1143-1154 (2013) | * E. Iype, M. Huetter, A.P.J. Jansen, S.V. Nedea, C.C.M. Rindt, Parameterization of a Reactive Force Field Using a Monte Carlo Algorithm, J. Comp. Chem. 34, 1143-1154 (2013) | ||
每个力场也应引用该力场对应的文献。力场文件(例如ADF2016.101\atomicdata\ForceFields\ReaxFF\CHONSSiGe.ff)可以用写字板打开,第一行即为发布该力场的文献。 | 每个力场也应引用该力场对应的文献。力场文件(例如ADF2016.101\atomicdata\ForceFields\ReaxFF\CHONSSiGe.ff)可以用写字板打开,第一行即为发布该力场的文献。 |