Multiconfigurational Self-Consistent Field-Molecular Mechanics Response Methods

Challenges and Advances in Computational Chemistry and Physics - Non-Linear Optical Properties of Matter ◽

10.1007/1-4020-4850-5_8 ◽

2006 ◽

pp. 283-298

Author(s):

Kurt V. Mikkelsen

Keyword(s):

Molecular Mechanics ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Download Full-text

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

Download Full-text

Energetics of Zn2+ binding to a series of biologically relevant ligands: A molecular mechanics investigation grounded onab initio self-consistent field supermolecular computations

Journal of Computational Chemistry ◽

10.1002/jcc.540160705 ◽

1995 ◽

Vol 16 (7) ◽

pp. 856-882 ◽

Cited By ~ 85

Author(s):

Nohad Gresh

Keyword(s):

Molecular Mechanics ◽

Biologically Relevant ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Download Full-text

A quantum mechanical method for calculating nonlinear optical properties of condensed phase molecules coupled to a molecular mechanics field: A quadratic multiconfigurational self-consistent-field/molecular mechanics response method

The Journal of Chemical Physics ◽

10.1063/1.1400138 ◽

2001 ◽

Vol 115 (17) ◽

pp. 7843-7851 ◽

Cited By ~ 39

Author(s):

Tina D. Poulsen ◽

Peter R. Ogilby ◽

Kurt V. Mikkelsen

Keyword(s):

Optical Properties ◽

Molecular Mechanics ◽

Nonlinear Optical ◽

Quantum Mechanical ◽

Mechanical Method ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Quantum Mechanical Method ◽

Response Method

Download Full-text

Effect of mutation on the stabilization energy of HIV-1 zinc fingers: a hybrid local self-consistent field/molecular mechanics investigation

JBIC Journal of Biological Inorganic Chemistry ◽

10.1007/s00775-016-1411-6 ◽

2016 ◽

Vol 22 (1) ◽

pp. 109-119 ◽

Cited By ~ 3

Author(s):

Nedjoua Drici ◽

Mohamed Abdelghani Krallafa

Keyword(s):

Molecular Mechanics ◽

Zinc Fingers ◽

Stabilization Energy ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Hiv 1

Download Full-text

Linear response properties for solvated molecules described by a combined multiconfigurational self-consistent-field/molecular mechanics model

The Journal of Chemical Physics ◽

10.1063/1.1436478 ◽

2002 ◽

Vol 116 (9) ◽

pp. 3730-3738 ◽

Cited By ~ 50

Author(s):

Tina D. Poulsen ◽

Peter R. Ogilby ◽

Kurt V. Mikkelsen

Keyword(s):

Molecular Mechanics ◽

Linear Response ◽

Response Properties ◽

Mechanics Model ◽

Consistent Field ◽

Self Consistent ◽

Solvated Molecules ◽

Self Consistent Field ◽

Molecular Mechanics Model

Download Full-text

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

Download Full-text

Solvent effects on the asymmetric Diels?Alder reaction between cyclopentadiene and (?)-menthyl acrylate revisited with the three-layer hybrid local self-consistent field/molecular mechanics/self-consistent reaction field method

Theoretical Chemistry Accounts ◽

10.1007/s00214-004-0581-4 ◽

2004 ◽

Vol 112 (4) ◽

Cited By ~ 13

Author(s):

Y. Moreau ◽

P.-F. Loos ◽

X. Assfeld

Keyword(s):

Molecular Mechanics ◽

Solvent Effects ◽

Field Method ◽

Alder Reaction ◽

Diels Alder ◽

Reaction Field ◽

Diels Alder Reaction ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Download Full-text

How accurate are molecular mechanics predictions for fullerenes? A benchmark comparison with Hartree-Fock self-consistent field results

The Journal of Physical Chemistry ◽

10.1021/j100121a016 ◽

1993 ◽

Vol 97 (19) ◽

pp. 4954-4959 ◽

Cited By ~ 35

Author(s):

Robert L. Murry ◽

John R. Colt ◽

Gustavo E. Scuseria

Keyword(s):

Molecular Mechanics ◽

Hartree Fock ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Download Full-text

The combined multiconfigurational self-consistent-field/molecular mechanics wave function approach

The Journal of Chemical Physics ◽

10.1063/1.1374559 ◽

2001 ◽

Vol 115 (6) ◽

pp. 2393-2400 ◽

Cited By ~ 48

Author(s):

Tina D. Poulsen ◽

Jacob Kongsted ◽

Anders Osted ◽

Peter R. Ogilby ◽

Kurt V. Mikkelsen

Keyword(s):

Wave Function ◽

Molecular Mechanics ◽

Function Approach ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Download Full-text

The computation of Karplus equation coefficients and their components using self-consistent field and second-order polarization propagator methods

Molecular Physics ◽

10.1080/00268970010000999 ◽

2000 ◽

Vol 98 (23) ◽

pp. 1981-1990 ◽

Cited By ~ 1

Author(s):

Martin Grayson, Stephan P. A. Sauer

Keyword(s):

Second Order ◽

Karplus Equation ◽

Polarization Propagator ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Download Full-text