QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis (Q56991637)

Paul Sherwood

1

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Alexey A. Sokol

Alexey A. Sokol

7

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John Kendrick

John Kendrick

14

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Walter Thiel

Walter Thiel

9

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author name string

Alex H. de Vries

2

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Martyn F. Guest

3

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C.Richard A. Catlow

5

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Samuel A. French

6

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Stefan T. Bromley

8

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Alex J. Turner

10

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Salomon Billeter

11

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Frank Terstegen

12

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Stephan Thiel

13

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Stephen C. Rogers

15

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John Casci

16

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Mike Watson

17

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Frank King

18

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Elly Karlsen

19

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Merethe Sjøvoll

20

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Adil Fahmi

21

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Ansgar Schäfer

22

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Christian Lennartz

Computational and Theoretical Chemistry

23

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publication date

August 2003

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published in

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volume

632

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issue

1-3

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page(s)

1-28

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cites work

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

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package.

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

Molecular dynamics study of oxygenation reactions catalysed by the enzyme p-hydroxybenzoate hydroxylase

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

Embedded Cluster Model for the ab Initio Study of Broensted Acidity in Zeolites

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

Computer simulation of zeolite structure and reactivity using embedded cluster methods

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

Adjusted Connection Atoms for Combined Quantum Mechanical and Molecular Mechanical Methods

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

Electronic structure calculations on workstation computers: The program system turbomole

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

Enzymatic Reactions of Triosephosphate Isomerase: A Theoretical Calibration Study

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

Linear scaling geometry optimisation and transition state search in hybrid delocalised internal coordinates

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

Some applications of the direct reaction field approach

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

Hartree-Fock cluster computations of defect and perfect ionic crystal properties

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

Quantum-mechanical cluster-lattice interaction in crystal simulation: Hartree-Fock method

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

One-center trapping of the holes in alkali halide crystals

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

From CO2 to Methanol by Hybrid QM/MM Embedding This work was supported by EU Esprit IV project 25047. S.A.F. is grateful to ICI and Synetix for funding. K. Waugh, L. Whitmore, S. Cristol, and P. Sushko are thanked for their helpful insights. QM/MM=qu

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

Ab initiomolecular dynamics for liquid metals

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

The elusive oxidant species of cytochrome P450 enzymes: characterization by combined quantum mechanical/molecular mechanical (QM/MM) calculations

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

Triosephosphate isomerase: a theoretical comparison of alternative pathways

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

The temperature and pH dependence of some properties of p-hydroxybenzoate hydroxylase from Pseudomonas fluorescens

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

Hydroxylation of camphor by reduced oxy-cytochrome P450cam: mechanistic implications of EPR and ENDOR studies of catalytic intermediates in native and mutant enzymes

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

The catalytic pathway of cytochrome p450cam at atomic resolution

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

Global arrays: A nonuniform memory access programming model for high-performance computers

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions

1 reference

https://api.crossref.org/works/10.1016%2FS0166-1280%2803%2900285-9

7 January 2021