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adf:正确引用adf [2018/02/12 12:14] – [详细功能的引用] liu.junadf:正确引用adf [2023/02/15 14:17] (当前版本) – [详细功能的引用] liu.jun
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-====== 正确引用ADF ====== +====== 如何引用AMS？ ====== 
-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, C. Bo, P.M. Boerrigter, L. Cavallo, D.P. Chong, L. Deng, R.M. Dickson, D.E. Ellis, M. van Faassen, L. Fan, T.H. Fischer, C. Fonseca Guerra, M. Franchini, A. Ghysels, A. Giammona, S.J.A. van Gisbergen, A.W. Götz, J.A. Groeneveld, O.V. Gritsenko, M. Grüning, S. Gusarov, F.E. Harris, P. van den Hoek, C.R. Jacob, H. Jacobsen, L. Jensen, J.W. Kaminski, G. van Kessel, F. Kootstra, A. Kovalenko, M.V. Krykunov, E. van Lenthe, D.A. McCormack, A. Michalak, M. Mitoraj, S.M. Morton, J. Neugebauer, V.P. Nicu, L. Noodleman, V.P. Osinga, S. Patchkovskii, M. Pavanello, P.H.T. Philipsen, D. Post, C.C. Pye, W. Ravenek, J.I. Rodríguez, P. Ros, P.R.T. Schipper, H. van Schoot, G. Schreckenbach, J.S. Seldenthuis, M. Seth, J.G. Snijders, M. Solà, M. Swart, D. Swerhone, G. te Velde, P. Vernooijs, L. Versluis, L. Visscher, O. Visser, F. Wang, T.A. Wesolowski, E.M. van Wezenbeek, G. Wiesenekker, S.K. Wolff, T.K. Woo, A.L. Yakovlev, ADF201<color blue>*</color>, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, URL: http://www.scm.com.+  * E.J. Baerends, T. Ziegler, J. Autschbach, D. Bashford, A. Bérces, F.M. Bickelhaupt, C. Bo, P.M. Boerrigter, L. Cavallo, D.P. Chong, L. Deng, R.M. Dickson, D.E. Ellis, M. van Faassen, L. Fan, T.H. Fischer, C. Fonseca Guerra, M. Franchini, A. Ghysels, A. Giammona, S.J.A. van Gisbergen, A.W. Götz, J.A. Groeneveld, O.V. Gritsenko, M. Grüning, S. Gusarov, F.E. Harris, P. van den Hoek, C.R. Jacob, H. Jacobsen, L. Jensen, J.W. Kaminski, G. van Kessel, F. Kootstra, A. Kovalenko, M.V. Krykunov, E. van Lenthe, D.A. McCormack, A. Michalak, M. Mitoraj, S.M. Morton, J. Neugebauer, V.P. Nicu, L. Noodleman, V.P. Osinga, S. Patchkovskii, M. Pavanello, P.H.T. Philipsen, D. Post, C.C. Pye, W. Ravenek, J.I. Rodríguez, P. Ros, P.R.T. Schipper, H. van Schoot, G. Schreckenbach, J.S. Seldenthuis, M. Seth, J.G. Snijders, M. Solà, M. Swart, D. Swerhone, G. te Velde, P. Vernooijs, L. Versluis, L. Visscher, O. Visser, F. Wang, T.A. Wesolowski, E.M. van Wezenbeek, G. Wiesenekker, S.K. Wolff, T.K. Woo, A.L. Yakovlev, <color blue>**ADF202***</color>, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, URL: http://www.scm.com.
  
 **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：
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   * 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).
  
-  * 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, T. Ziegler., BAND201<color blue>*</color>, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, URL: http://www.scm.com+  * 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, T. Ziegler., <color blue>**BAND202***</color>, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, URL: http://www.scm.com
  
 **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, Journal of Physical Chemistry A 105, 9396-9409 (2001)   * A.C.T. van Duin, S. Dasgupta, F. Lorant, and W. A. Goddard, ReaxFF: A reactive force field for hydrocarbons, Journal of Physical Chemistry A 105, 9396-9409 (2001)
- +  * 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) 
-  * K. 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) +  * <color blue>**ReaxFF 202***</color>, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http://www.scm.com  Optionally, you may add the following list of authors and contributors: A.C.T. van Duin, W.A. Goddard, M.M. Islam, H. van Schoot, T. Trnka, A.L. Yakovlev 
- +Monte-Carlo force-field optimizer
-  * A.C.T. van Duin, W.A. Goddard, H. van Schoot, A.L. Yakovlev, ReaxFF 201<color blue>*</color>, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, URL: http://www.scm.com+
  
 **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)
  
-  * J.N. Louwen, C.C. Pye, E. van Lenthe, E.S. McGarrity, R. Xiong, S.I. Sandler, R.I. Burnett, ADF2017 COSMO-RS, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, URL: http://www.scm.com +  * J.N. Louwen, C.C. Pye, E. van Lenthe, E.S. McGarrity, R. Xiong, S.I. Sandler, R.I. Burnett, <color blue>**AMS202***</color> COSMO-RS, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, URL: http://www.scm.com 
  
 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：
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 **ReaxFF模块** **ReaxFF模块**
- + (MCFFOptimizer)功能应引用
-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 (MCFFOptimizer)功能应引用+
   * 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ADF202*.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。
adf/正确引用adf.1518408888.txt.gz · 最后更改: 2018/02/12 12:14 由 liu.jun

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