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1
On the Interfragment Exchange in the X-Pol Method.
J Chem Theory Comput. 2010;6(8):2469-2476. doi: 10.1021/ct100268p.
2
Comprehensive Analysis of the Neglect of Diatomic Differential Overlap Approximation.
J Chem Theory Comput. 2018 Oct 9;14(10):5169-5179. doi: 10.1021/acs.jctc.8b00601. Epub 2018 Sep 21.
5
Multilevel X-Pol: a fragment-based method with mixed quantum mechanical representations of different fragments.
J Phys Chem B. 2012 Jun 14;116(23):6781-8. doi: 10.1021/jp212399g. Epub 2012 Mar 19.
6
Generalized X-Pol Theory and Charge Delocalization States.
J Chem Theory Comput. 2010 Aug 10;6(8):2402-10. doi: 10.1021/ct100292g.
8
Optimization of the explicit polarization (X-Pol) potential using a hybrid density functional.
Theor Chem Acc. 2012 Mar;131(3):1161. doi: 10.1007/s00214-012-1161-7.
9
Explicit polarization: a quantum mechanical framework for developing next generation force fields.
Acc Chem Res. 2014 Sep 16;47(9):2837-45. doi: 10.1021/ar5002186. Epub 2014 Aug 6.

引用本文的文献

1
Quantum mechanical force fields for condensed phase molecular simulations.
J Phys Condens Matter. 2017 Sep 27;29(38):383002. doi: 10.1088/1361-648X/aa7c5c. Epub 2017 Aug 17.
2
Multistate Density Functional Theory for Effective Diabatic Electronic Coupling.
J Phys Chem Lett. 2016 Jun 16;7(12):2286-93. doi: 10.1021/acs.jpclett.6b00915. Epub 2016 Jun 7.
3
Multipolar Ewald methods, 2: applications using a quantum mechanical force field.
J Chem Theory Comput. 2015 Feb 10;11(2):451-61. doi: 10.1021/ct500799g.
4
Explicit polarization: a quantum mechanical framework for developing next generation force fields.
Acc Chem Res. 2014 Sep 16;47(9):2837-45. doi: 10.1021/ar5002186. Epub 2014 Aug 6.
5
Quantum mechanical force field for water with explicit electronic polarization.
J Chem Phys. 2013 Aug 7;139(5):054503. doi: 10.1063/1.4816280.
7
Optimization of the explicit polarization (X-Pol) potential using a hybrid density functional.
Theor Chem Acc. 2012 Mar;131(3):1161. doi: 10.1007/s00214-012-1161-7.
8
Multilevel X-Pol: a fragment-based method with mixed quantum mechanical representations of different fragments.
J Phys Chem B. 2012 Jun 14;116(23):6781-8. doi: 10.1021/jp212399g. Epub 2012 Mar 19.

本文引用的文献

2
A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions.
J Chem Theory Comput. 2010 Jul 13;6(7):2242-2251. doi: 10.1021/ct1001686.
7
Energy decomposition analysis of covalent bonds and intermolecular interactions.
J Chem Phys. 2009 Jul 7;131(1):014102. doi: 10.1063/1.3159673.
8
The Design of a Next Generation Force Field: The X-POL Potential.
J Chem Theory Comput. 2007 Nov;3(6):1890-1900. doi: 10.1021/ct700167b.
9
Incorporation of a QM/MM buffer zone in the variational double self-consistent field method.
J Phys Chem B. 2008 Nov 13;112(45):14124-31. doi: 10.1021/jp804512f. Epub 2008 Oct 21.

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