(Q51641575)

8 April 2018

title

Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method. (English)

1 reference

8 April 2018

0 references

1

1 reference

8 April 2018

Jean-Louis Rivail

series ordinal

3

object named as

Jean-Louis Rivail

1 reference

8 April 2018

Xavier Assfeld

series ordinal

2

object named as

Xavier Assfeld

1 reference

8 April 2018

publication date

1 April 2002

1 reference

8 April 2018

Journal of Computational Chemistry

published in

1 reference

8 April 2018

volume

23

1 reference

8 April 2018

issue

6

1 reference

8 April 2018

page(s)

610-624

1 reference

8 April 2018

Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

cites work

1 reference

A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

21 January 2018

1 reference

Chemical fragmentation in quantum mechanical methods.

21 January 2018

1 reference

Canonical Configurational Interaction Procedure

21 January 2018

1 reference

Transformation between Cartesian and pure spherical harmonic Gaussians

21 January 2018

1 reference

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

21 January 2018

1 reference

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

21 January 2018

1 reference

A Limited Memory Algorithm for Bound Constrained Optimization

21 January 2018

1 reference

Localized Atomic and Molecular Orbitals

21 January 2018

1 reference

Hybrid Quantum and Molecular Mechanical (QM/MM) Studies on the Pyruvate tol-Lactate Interconversion inl-Lactate Dehydrogenase

21 January 2018

1 reference

Zeolite Structure and Reactivity by Combined Quantum-Chemical−Classical Calculations

21 January 2018

1 reference

Adjusted Connection Atoms for Combined Quantum Mechanical and Molecular Mechanical Methods

21 January 2018

1 reference

Frontier Bonds in QM/MM Methods: A Comparison of Different Approaches

21 January 2018

1 reference

Effective Group Potentials. 1. Method

21 January 2018

1 reference

Effective Group Potentials. 2. Extraction and Transferability for Chemical Groups Involved in Covalent or Donor−Acceptor Bonds

21 January 2018

1 reference

Bond orbital framework for rapid calculation of environmental effects on molecular potential surfaces

21 January 2018

1 reference

NDDO fragment self-consistent field approximation for large electronic systems

21 January 2018

1 reference

On the Non‐Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals

21 January 2018

1 reference

DREIDING: a generic force field for molecular simulations

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1002/JCC.10058

1 reference

8 April 2018

DBLP publication ID

journals/jcc/FerreAR02

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

8 April 2018