Density‐functional thermochemistry. III. The role of exact exchange
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journal
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April 1993 |
Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic moments
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journal
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January 2008 |
A pseudobond approach to combining quantum mechanical and molecular mechanical methods
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journal
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January 1999 |
Natural population analysis
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journal
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July 1985 |
How Enzymes Work: Analysis by Modern Rate Theory and Computer Simulations
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journal
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January 2004 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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journal
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January 1988 |
Generalized Hybrid-Orbital Method for Combining Density Functional Theory with Molecular Mechanicals
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journal
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September 2005 |
Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
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journal
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May 1976 |
Advances in Quantum and Molecular Mechanical (QM/MM) Simulations for Organic and Enzymatic Reactions
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journal
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January 2010 |
A combinedab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH3Cl + Cl? exchange reaction and gas phase protonation of polyethers
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journal
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December 1986 |
A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
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journal
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July 1990 |
Investigations of enzyme-catalysed reactions with combined quantum mechanics/molecular mechanics (QM/MM) methods
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journal
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January 2010 |
A pseudobond parametrization for improved electrostatics in quantum mechanical/molecular mechanical simulations of enzymes
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journal
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October 2008 |
Generalized hybrid orbital for the treatment of boundary atoms in combined quantum mechanical and molecular mechanical calculations using the semiempirical parameterized model 3 method
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journal
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December 2003 |
Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method : The Hybrid
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March 2002 |
Catalytic Mechanism of 4-Oxalocrotonate Tautomerase: Significances of Protein–Protein Interactions on Proton Transfer Pathways
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journal
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March 2012 |
Multicentered valence electron effective potentials: A solution to the link atom problem for ground and excited electronic states
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February 2006 |
Simulating enzyme reactions: Challenges and perspectives
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November 2001 |
Quantum mechanical computations on very large molecular systems: The local self-consistent field method: QUANTUM MECHANICAL COMPUTATIONS
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March 1994 |
Structure⧸Function Correlations of Proteins using MM, QM⧸MM, and Related Approaches: Methods, Concepts, Pitfalls, and Current Progress
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book
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January 2003 |
Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes
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journal
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March 2009 |
Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods
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journal
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May 2008 |
Ab Initio QM/MM Study of the Citrate Synthase Mechanism. A Low-Barrier Hydrogen Bond Is not Involved
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January 2000 |
QM/MM Methods for Biomolecular Systems
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January 2009 |
Hybrid classical quantum force field for modeling very large molecules
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January 1996 |
Recent advances in jointed quantum mechanics and molecular mechanics calculations of biological macromolecules: schemes and applications coupled to ab initio calculations
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journal
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September 2010 |
Improved pseudobonds for combined ab initio quantum mechanical/molecular mechanical methods
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journal
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January 2005 |
Generalized Hybrid Orbital (GHO) Method for Combining Ab Initio Hartree−Fock Wave Functions with Molecular Mechanics
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journal
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January 2004 |
Simple one-electron quantum capping potentials for use in hybrid QM/MM studies of biological molecules
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journal
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June 2002 |
Natural bond orbital analysis of near‐Hartree–Fock water dimer
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journal
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March 1983 |
Quantum chemical computations on parts of large molecules: the ab initio local self consistent field method
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December 1996 |
The generalized hybrid orbital method for combined quantum mechanical/molecular mechanical calculations: formulation and tests of the analytical derivatives
- Amara, Patricia; Field, Martin J.; Alhambra, Cristobal
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Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 104, Issue 5
https://doi.org/10.1007/s002140000153
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August 2000 |
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
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October 1955 |
QM/MM: what have we learned, where are we, and where do we go from here?
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journal
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July 2006 |
Evaluation of an ab initio quantum mechanical/molecular mechanical hybrid-potential link-atom method
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journal
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February 2003 |
A Generalized Hybrid Orbital (GHO) Method for the Treatment of Boundary Atoms in Combined QM/MM Calculations
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journal
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June 1998 |