Self-consistent embedding quantum mechanics/molecular mechanics method with applications to metals

Xu Zhang; Qing Peng; Gang Lu

doi:10.1103/physrevb.82.134120

Self-consistent embedding quantum mechanics/molecular mechanics method with applications to metals

Physical Review B ◽

10.1103/physrevb.82.134120 ◽

2010 ◽

Vol 82 (13) ◽

Cited By ~ 13

Author(s):

Xu Zhang ◽

Qing Peng ◽

Gang Lu

Keyword(s):

Quantum Mechanics ◽

Molecular Mechanics ◽

Molecular Mechanics Method ◽

Self Consistent

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Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde

The Journal of Chemical Physics ◽

10.1063/1.2711182 ◽

2007 ◽

Vol 126 (15) ◽

pp. 154112 ◽

Cited By ~ 122

Author(s):

Christian B. Nielsen ◽

Ove Christiansen ◽

Kurt V. Mikkelsen ◽

Jacob Kongsted

Keyword(s):

Quantum Mechanics ◽

Molecular Mechanics ◽

Density Functional ◽

Molecular Properties ◽

Self Consistent ◽

Linear And Nonlinear

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The Quantum Mechanics/Molecular Mechanics Method

Springer Theses - Photoinduced Molecular Dynamics in Solution ◽

10.1007/978-3-030-28611-8_6 ◽

2019 ◽

pp. 71-86

Author(s):

Gianluca Levi

Keyword(s):

Quantum Mechanics ◽

Molecular Mechanics ◽

Molecular Mechanics Method

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The Non Empirical Local Self Consistent Field Method: Application to Quantum Mechanics/Molecular Mechanics (QM/MM) Modeling of Large Biomolecular Systems

Challenges and Advances in Computational Chemistry and Physics - Quantum Modeling of Complex Molecular Systems ◽

10.1007/978-3-319-21626-3_13 ◽

2015 ◽

pp. 343-365 ◽

Cited By ~ 4

Author(s):

Jean-Louis Rivail ◽

Antonio Monari ◽

Xavier Assfeld

Keyword(s):

Quantum Mechanics ◽

Molecular Mechanics ◽

Field Method ◽

Biomolecular Systems ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Ab initio quantum mechanics/molecular mechanics method with periodic boundaries employing Ewald summation technique to electron-charge interaction: Treatment of the surface-dipole term

The Journal of Chemical Physics ◽

10.1063/1.5048451 ◽

2019 ◽

Vol 150 (12) ◽

pp. 124103 ◽

Cited By ~ 1

Author(s):

Y. Kawashima ◽

K. Ishimura ◽

M. Shiga

Keyword(s):

Quantum Mechanics ◽

Ab Initio ◽

Molecular Mechanics ◽

Electron Charge ◽

Ewald Summation ◽

Molecular Mechanics Method ◽

Interaction Treatment ◽

Charge Interaction ◽

Dipole Term ◽

Surface Dipole

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Theoretical Modeling of Large Molecular Systems. Advances in the Local Self Consistent Field Method for Mixed Quantum Mechanics/Molecular Mechanics Calculations

Accounts of Chemical Research ◽

10.1021/ar300278j ◽

2012 ◽

Vol 46 (2) ◽

pp. 596-603 ◽

Cited By ~ 85

Author(s):

Antonio Monari ◽

Jean-Louis Rivail ◽

Xavier Assfeld

Keyword(s):

Quantum Mechanics ◽

Molecular Mechanics ◽

Field Method ◽

Theoretical Modeling ◽

Molecular Mechanics Calculations ◽

Molecular Systems ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Adsorption of toluene over faujasite zeolite investigated by the combined quantum mechanics/molecular mechanics method

Recent Advances in the Science and Technology of Zeolites and Related Materials Part B, Proceedings of the 14th International Zeolite Conference - Studies in Surface Science and Catalysis ◽

10.1016/s0167-2991(04)80714-6 ◽

2004 ◽

pp. 1817-1822 ◽

Cited By ~ 2

Author(s):

P. Wongthong ◽

C. Soonthornpalin ◽

P. Pantu ◽

J. Limtrakul

Keyword(s):

Quantum Mechanics ◽

Molecular Mechanics ◽

Molecular Mechanics Method ◽

Faujasite Zeolite

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Conical intersections in solution: Formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics method

The Journal of Chemical Physics ◽

10.1063/1.3593390 ◽

2011 ◽

Vol 134 (20) ◽

pp. 204115 ◽

Cited By ~ 10

Author(s):

Ganglong Cui ◽

Weitao Yang

Keyword(s):

Quantum Mechanics ◽

Molecular Mechanics ◽

Conical Intersections ◽

Molecular Mechanics Method ◽

Solution Formulation

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Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b01107 ◽

2016 ◽

Vol 12 (4) ◽

pp. 2017-2027 ◽

Cited By ~ 10

Author(s):

Lin Shen ◽

Weitao Yang

Keyword(s):

Quantum Mechanics ◽

Redox Potential ◽

Molecular Mechanics ◽

Model Theory ◽

Coarse Grained ◽

Molecular Mechanics Method ◽

Coarse Grained Model

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A Practical Quantum Mechanics Molecular Mechanics Method for the Dynamical Study of Reactions in Biomolecules

Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions - Advances in Protein Chemistry and Structural Biology ◽

10.1016/bs.apcsb.2015.06.003 ◽

2015 ◽

pp. 67-88 ◽

Cited By ~ 3

Author(s):

Jesús I. Mendieta-Moreno ◽

Iñigo Marcos-Alcalde ◽

Daniel G. Trabada ◽

Paulino Gómez-Puertas ◽

José Ortega ◽

...

Keyword(s):

Quantum Mechanics ◽

Molecular Mechanics ◽

Dynamical Study ◽

Molecular Mechanics Method

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Excited State Properties of a Thermally Activated Delayed Fluorescence Molecule in Solid Phase Studied by Quantum Mechanics/Molecular Mechanics Method

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b10238 ◽

2018 ◽

Vol 122 (4) ◽

pp. 2358-2366 ◽

Cited By ~ 35

Author(s):

Jianzhong Fan ◽

Yuchen Zhang ◽

Yong Zhou ◽

Lili Lin ◽

Chuan-Kui Wang

Keyword(s):

Quantum Mechanics ◽

Excited State ◽

Molecular Mechanics ◽

Solid Phase ◽

Delayed Fluorescence ◽

Thermally Activated Delayed Fluorescence ◽

Molecular Mechanics Method ◽

Thermally Activated

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