4.7 Article

Computing inelastic neutron scattering spectra from molecular dynamics trajectories

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

Simulation of Inelastic Neutron Scattering Spectra Using OCLIMAX

Y. Q. Cheng et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Article Chemistry, Physical

Mapping Microstructural Dynamics up to the Nanosecond of the Conjugated Polymer P3HT in the Solid State

Anne A. Y. Guilbert et al.

CHEMISTRY OF MATERIALS (2019)

Article Chemistry, Multidisciplinary

Direct probe of the nuclear modes limiting charge mobility in molecular semiconductors

Thomas F. Harrelson et al.

MATERIALS HORIZONS (2019)

Article Materials Science, Multidisciplinary

Low-temperature vibrational dynamics of fused silica and binary silicate glasses

Ling Cai et al.

PHYSICAL REVIEW B (2018)

Article Chemistry, Physical

Understanding trends in C-H bond activation in heterogeneous catalysis

Allegra A. Latimer et al.

NATURE MATERIALS (2017)

Article Chemistry, Physical

Understanding the breathing phenomena in nano-ZIF-7 upon gas adsorption

Carlos Cuadrado-Collados et al.

JOURNAL OF MATERIALS CHEMISTRY A (2017)

Review Chemistry, Multidisciplinary

Water Determines the Structure and Dynamics of Proteins

Marie-Claire Bellissent-Funel et al.

CHEMICAL REVIEWS (2016)

Article Physics, Multidisciplinary

Comparison of systematic coarse-graining strategies for soluble conjugated polymers

C. Scherer et al.

EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS (2016)

Article Chemistry, Physical

Realistic molecular model of kerogen's nanostructure

Colin Bousige et al.

NATURE MATERIALS (2016)

Article Nanoscience & Nanotechnology

First principles phonon calculations in materials science

Atsushi Togo et al.

SCRIPTA MATERIALIA (2015)

Article Multidisciplinary Sciences

Phonon properties of graphene derived from molecular dynamics simulations

Emmanuel N. Koukaras et al.

SCIENTIFIC REPORTS (2015)

Article Polymer Science

Important thermodynamic characteristics of poly(3-hexyl thiophene)

Cameron S. Lee et al.

POLYMER (2014)

Proceedings Paper Physics, Applied

LAGRANGE - the new neutron vibrational spectrometer at the ILL

Monica Jimenez-Ruiz et al.

6TH MEETING OF THE SPANISH NEUTRON SCATTERING ASSOCIATION (SETN2012) (2014)

Article Biochemical Research Methods

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

Sander Pronk et al.

BIOINFORMATICS (2013)

Review Chemistry, Physical

Protein-polyelectrolyte interactions

A. Basak Kayitmazer et al.

SOFT MATTER (2013)

Article Water Resources

Parallel distributed computing using Python

Lisandro D. Dalcin et al.

ADVANCES IN WATER RESOURCES (2011)

Article Computer Science, Interdisciplinary Applications

Phonon dispersion measured directly from molecular dynamics simulations

Ling Ti Kong

COMPUTER PHYSICS COMMUNICATIONS (2011)

Article Instruments & Instrumentation

A time-of-flight backscattering spectrometer at the Spallation Neutron Source, BASIS

E. Mamontov et al.

REVIEW OF SCIENTIFIC INSTRUMENTS (2011)

Article Chemistry, Physical

Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types

Jeffery B. Klauda et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2010)

Article Computer Science, Theory & Methods

MPI for Python:: Performance improvements and MPI-2 extensions

Lisandro Dalcin et al.

JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING (2008)

Article Chemistry, Physical

Canonical sampling through velocity rescaling

Giovanni Bussi et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Computer Science, Theory & Methods

MPI for Python

L Dalcín et al.

JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING (2005)

Article Computer Science, Interdisciplinary Applications

aCLIMAX 4.0.1, The new version of the software for analyzing and interpreting INS spectra

AJ Ramirez-Cuesta

COMPUTER PHYSICS COMMUNICATIONS (2004)