4.4 Article

Efficient global optimization of reactive force-field parameters

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide

Andres Jaramillo-Botero et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

Article Computer Science, Interdisciplinary Applications

PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs

S. B. Kylasa et al.

JOURNAL OF COMPUTATIONAL PHYSICS (2014)

Article Chemistry, Physical

A size resolved investigation of large water clusters

Udo Buck et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)

Review Materials Science, Multidisciplinary

Reactive Potentials for Advanced Atomistic Simulations

Tao Liang et al.

ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 43 (2013)

Review Materials Science, Multidisciplinary

Fitting empirical potentials: Challenges and methodologies

Jackelyn A. Martinez et al.

CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE (2013)

Article Chemistry, Physical

Approximate photochemical dynamics of azobenzene with reactive force fields

Yan Li et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Multidisciplinary

Global optimization of parameters in the reactive force field ReaxFF for SiOH

Henrik R. Larsson et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)

Article Multidisciplinary Sciences

Atomic-level description of ubiquitin folding

Stefano Piana et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2013)

Article Chemistry, Physical

Modified reactive empirical bond-order potential for heterogeneous bonding environments

Jaewoong Hur et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

A Multi-Objective Approach to Force Field Optimization: Structures and Spin State Energetics of d6 Fe(II) Complexes

Christopher M. Handley et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Biochemistry & Molecular Biology

Determination of best-fit potential parameters for a reactive force field using a genetic algorithm

Poonam Pahari et al.

JOURNAL OF MOLECULAR MODELING (2012)

Article Physics, Condensed Matter

Reactive force field potential for carbon deposition on silicon surfaces

Ludovic G. V. Briquet et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2012)

Article Computer Science, Theory & Methods

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

H. M. Aktulga et al.

PARALLEL COMPUTING (2012)

Article Mathematics, Applied

REACTIVE MOLECULAR DYNAMICS: NUMERICAL METHODS AND ALGORITHMIC TECHNIQUES

Hasan Metin Aktulga et al.

SIAM JOURNAL ON SCIENTIFIC COMPUTING (2012)

Review Chemistry, Multidisciplinary

Car-Parrinello molecular dynamics

Juerg Hutter

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Article Chemistry, Multidisciplinary

The ORCA program system

Frank Neese

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Article Chemistry, Multidisciplinary

Optimization of a Molecular Mechanics Force Field for Polyoxometalates Based on a Genetic Algorithm

Blandine Courcot et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Chemistry, Multidisciplinary

Efficiency of Random Search Procedures along the Silicon Cluster Series: Sin (n=5-10, 15, and 20)

Fabrice Avaltroni et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Chemistry, Multidisciplinary

Composition-Induced Structural Transitions in Mixed Lennard-Jones Clusters: Global Reparametrization and Optimization

Johannes M. Dieterich et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Biochemistry & Molecular Biology

Aggregation of Kanamycin A: dimer formation with physiological cations

Johannes M. Dieterich et al.

JOURNAL OF MOLECULAR MODELING (2011)

Article Chemistry, Physical

Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization

Obaidur Rahaman et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2011)

Article Chemistry, Physical

Design of optimally switchable molecules by genetic algorithms

Niss Ole Carstensen et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Modelling molecule-surface interactions-an automated quantum-classical approach using a genetic algorithm

Claudia R. Herbers et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Instruments & Instrumentation

Parameter optimization in molecular dynamics simulations using a genetic algorithm

L. Angibaud et al.

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS (2011)

Review Chemistry, Multidisciplinary

Global optimization

Bernd Hartke

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)

Article Chemistry, Physical

A reactive molecular dynamics simulation of the silica-water interface

Joseph C. Fogarty et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method

Simone Kossmann et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Physical

Application of high level wavefunction methods in quantum mechanics/molecular mechanics hybrid schemes

Ricardo A. Mata

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)

Review Chemistry, Multidisciplinary

QM/MM Methods for Biomolecular Systems

Hans Martin Senn et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)

Article Biochemistry & Molecular Biology

Application of the PM6 method to modeling proteins

James J. P. Stewart

JOURNAL OF MOLECULAR MODELING (2009)

Article Computer Science, Hardware & Architecture

De novo ultrascale atomistic simulations on high-end parallel supercomputers

Aiichiro Nakano et al.

INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS (2008)

Article Chemistry, Physical

Atomistic simulation of adiabatic reactive processes based on multi-state potential energy surfaces

Jonas Danielsson et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

Article Biochemistry & Molecular Biology

Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

James J. P. Stewart

JOURNAL OF MOLECULAR MODELING (2007)

Article Chemistry, Physical

Meta-optimization of evolutionary strategies for empirical potential development: Application to aqueous silicate systems

Brian C. Barnes et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)

Article Chemistry, Multidisciplinary

Global geometry optimization of silicon clusters employing empirical potentials, density functionals, and ab initio calculations

A Tekin et al.

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY (2005)

Article Chemistry, Multidisciplinary

Towards protein folding with evolutionary techniques

F Koskowski et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)

Article Chemistry, Multidisciplinary

An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix

F Neese

JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)

Article Chemistry, Physical

ReaxFFSiO reactive force field for silicon and silicon oxide systems

ACT van Duin et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2003)

Article Chemistry, Physical

ReaxFF: A reactive force field for hydrocarbons

ACT van Duin et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2001)

Article Chemistry, Multidisciplinary

Automatic parameterization of force field by systematic search and genetic algorithms

JM Wang et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)

Article Chemistry, Physical

Structures of mercury clusters in a quantum-empirical hybrid model

B Hartke et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2001)

Article Chemistry, Inorganic & Nuclear

Genetic algorithm optimization of a molecular mechanics force field for technetium

TR Cundari et al.

INORGANICA CHIMICA ACTA (2000)

Article Chemistry, Physical

Global geometry optimization of molecular clusters: TIP4P water

B Hartke

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS (2000)