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。Path integral-GC-AdResS simulation of a large hydrophobic solute in water: a tool to investigate the interplay between local microscopic structures and quantum delocalization of atoms in space
Animesh Agarwal et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Molecular systems with open boundaries: Theory and simulation
Luigi Delle Site et al.
PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS (2017)
Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges
Michele Ceriotti et al.
CHEMICAL REVIEWS (2016)
Grand-Canonical Adaptive Resolution Centroid Molecular Dynamics: Implementation and application
Animesh Agarwal et al.
COMPUTER PHYSICS COMMUNICATIONS (2016)
Accurate and general treatment of electrostatic interaction in Hamiltonian adaptive resolution simulations
M. Heidari et al.
EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS (2016)
Communication: Kirkwood-Buff integrals in the thermodynamic limit from small-sized molecular dynamics simulations
R. Cortes-Huerto et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
The relative entropy is fundamental to adaptive resolution simulations
Karsten Kreis et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
A simple and accurate algorithm for path integral molecular dynamics with the Langevin thermostat
Jian Liu et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory
Ondrej Marsalek et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations
Karsten Kreis et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Adaptive Resolution Simulations with Self-Adjusting High-Resolution Regions
Karsten Kreis et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials
Jelle M. Boereboom et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Modeling quantum nuclei with perturbed path integral molecular dynamics
Igor Poltavsky et al.
CHEMICAL SCIENCE (2016)
Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics
Christopher John et al.
PHYSICAL REVIEW E (2016)
Simulation of macromolecular liquids with the adaptive resolution molecular dynamics technique
J. H. Peters et al.
PHYSICAL REVIEW E (2016)
Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations
K. Kreis et al.
EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS (2015)
Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties
Aoife C. Fogarty et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Nuclear quantum effects in water exchange around lithium and fluoride ions
David M. Wilkins et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics
Timothy J. H. Hele et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Path integral molecular dynamics within the grand canonical-like adaptive resolution technique: Simulation of liquid water
Animesh Agarwal et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Statistical mechanics of Hamiltonian adaptive resolution simulations
P. Espanol et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Molecular dynamics in a grand ensemble: Bergmann-Lebowitz model and adaptive resolution simulation
Animesh Agarwal et al.
NEW JOURNAL OF PHYSICS (2015)
Molecular-dynamics simulations of urea nucleation from aqueous solution
Matteo Salvalaglio et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2015)
Assessing the Importance of Proton Transfer Reactions in DNA
Denis Jacquemin et al.
ACCOUNTS OF CHEMICAL RESEARCH (2014)
A unified framework for force-based and energy-based adaptive resolution simulations
Karsten Kreis et al.
EPL (2014)
Computer simulation of particles with position-dependent mass
Raffaello Potestio
EUROPEAN PHYSICAL JOURNAL B (2014)
How to remove the spurious resonances from ring polymer molecular dynamics
Mariana Rossi et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Quantum fluctuations and isotope effects in ab initio descriptions of water
Lu Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Nuclear Quantum Effects in Water: A Multiscale Study
Sebastian Fritsch et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Water Dynamics in Protein Hydration Shells: The Molecular Origins of the Dynamical Perturbation
Aoife C. Fogarty et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2014)
Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site
Lu Wang et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2014)
Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space
Scott Habershon et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 64 (2013)
ESPResSo++: A modern multiscale simulation package for soft matter systems
Jonathan D. Halverson et al.
COMPUTER PHYSICS COMMUNICATIONS (2013)
Stochastic, resonance-free multiple time-step algorithm for molecular dynamics with very large time steps
Ben Leimkuhler et al.
MOLECULAR PHYSICS (2013)
Hamiltonian Adaptive Resolution Simulation for Molecular Liquids
Raffaello Potestio et al.
PHYSICAL REVIEW LETTERS (2013)
Monte Carlo Adaptive Resolution Simulation of Multicomponent Molecular Liquids
Raffaello Potestio et al.
PHYSICAL REVIEW LETTERS (2013)
Nuclear quantum effects and hydrogen bond fluctuations in water
Michele Ceriotti et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2013)
Grand-Canonical-like Molecular-Dynamics Simulations by Using an Adaptive-Resolution Technique
Han Wang et al.
PHYSICAL REVIEW X (2013)
Quantum locality and equilibrium properties in low-temperature parahydrogen: A multiscale simulation study
R. Potestio et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Structure Formation of Toluene around C60: Implementation of the Adaptive Resolution Scheme (AdResS) into GROMACS
Sebastian Fritsch et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Nuclear Quantum Effects Affect Bond Orientation of Water at the Water-Vapor Interface
Yuki Nagata et al.
PHYSICAL REVIEW LETTERS (2012)
Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir
S. Fritsch et al.
PHYSICAL REVIEW LETTERS (2012)
Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei
Michele Ceriotti et al.
PHYSICAL REVIEW LETTERS (2012)
Anomalous Nuclear Quantum Effects in Ice
B. Pamuk et al.
PHYSICAL REVIEW LETTERS (2012)
Improving the convergence of closed and open path integral molecular dynamics via higher order Trotter factorization schemes
Alejandro Perez et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Mixed time slicing in path integral simulations
Ryan P. Steele et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Accelerating the convergence of path integral dynamics with a generalized Langevin equation
Michele Ceriotti et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Electrostatic models of electron-driven proton transfer across a lipid membrane
Anatoly Yu Smirnov et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2011)
Adaptive resolution simulation of liquid para-hydrogen: testing the robustness of the quantum-classical adaptive coupling
A. B. Poma et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton
Dominik Marx et al.
CHEMICAL REVIEWS (2010)
Centroid molecular dynamics: Comparison with exact results for model systems
E. A. Polyakov et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Communication: On the locality of Hydrogen bond networks at hydrophobic interfaces
Bradley P. Lambeth et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion: Application to fluoride ion-water cluster
Kimichi Suzuki et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Efficient stochastic thermostatting of path integral molecular dynamics
Michele Ceriotti et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Nuclear Quantum Effects in the Reorientation of Water
Francesco Paesani et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
Enol Tautomers of Watson-Crick Base Pair Models Are Metastable Because of Nuclear Quantum Effects
Alejandro Perez et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Multiscale methods for protein folding simulations
Wenfei Li et al.
METHODS (2010)
Classical to Path-Integral Adaptive Resolution in Molecular Simulation: Towards a Smooth Quantum-Classical Coupling
A. B. Poma et al.
PHYSICAL REVIEW LETTERS (2010)
On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy
Alexander Witt et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Competing quantum effects in the dynamics of a flexible water model
Scott Habershon et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
A comparative study of the centroid and ring-polymer molecular dynamics methods for approximating quantum time correlation functions from path integrals
Alejandro Perez et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Concerted Hydrogen-Bond Dynamics in the Transport Mechanism of the Hydrated Proton: A First-Principles Molecular Dynamics Study
Timothy C. Berkelbach et al.
PHYSICAL REVIEW LETTERS (2009)
Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat
Michele Ceriotti et al.
PHYSICAL REVIEW LETTERS (2009)
Multiscale simulation of soft matter: From scale bridging to adaptive resolution
Matej Praprotnik et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2008)
A refined ring polymer contraction scheme for systems with electrostatic interactions
Thomas E. Markland et al.
CHEMICAL PHYSICS LETTERS (2008)
An efficient ring polymer contraction scheme for imaginary time path integral simulations
Thomas E. Markland et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Hydrogen-bond structure and dynamics at the interface between water and carboxylic acid-functionalized self-assembled monolayers
Nicolas Winter et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
An improved multistate empirical valence bond model for aqueous proton solvation and transport
Yujie Wu et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Nuclear quantum effects in water
Joseph A. Morrone et al.
PHYSICAL REVIEW LETTERS (2008)
Some fundamental problems for an energy-conserving adaptive-resolution molecular dynamics scheme
Luigi Delle Site
PHYSICAL REVIEW E (2007)
Proton transport into a tethered bilayer lipid membrane
Lars J. C. Jeuken et al.
ELECTROCHEMISTRY COMMUNICATIONS (2007)
The physics of liquid para-hydrogen
Thomas Lindenau et al.
INTERNATIONAL JOURNAL OF MODERN PHYSICS B (2006)
On the short-time limit of ring polymer molecular dynamics
Bastiaan J. Braams et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A comparative study of imaginary time path integral based methods for quantum dynamics
TD Hone et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Flexible simple point-charge water model with improved liquid-state properties
YJ Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Adaptive resolution molecular-dynamics simulation: Changing the degrees of freedom on the fly
M Praprotnik et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Multiscale coarse graining of liquid-state systems
S Izvekov et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Hydrogen bond dynamics at water/organic liquid interfaces
I Benjamin
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics
TF Miller et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Effective force field for liquid hydrogen fluoride from ab initio molecular dynamics simulation using the force-matching method
S Izvekov et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Quantum statistics and classical mechanics: Real time correlation functions from ring polymer molecular dynamics
IR Craig et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Deriving effective mesoscale potentials from atomistic simulations
D Reith et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
The nature and transport mechanism of hydrated hydroxide ions in aqueous solution
ME Tuckerman et al.
NATURE (2002)
Applications of higher order composite factorization schemes in imaginary time path integral simulations
SJ Jang et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Do sterols reduce proton and sodium leaks through lipid bilayers?
TH Haines
PROGRESS IN LIPID RESEARCH (2001)
Heavy-atom skeleton quantization and proton tunneling in intermediate-barrier hydrogen bonds
ME Tuckerman et al.
PHYSICAL REVIEW LETTERS (2001)
Resolving the hydrogen bond dynamics conundrum
A Luzar
JOURNAL OF CHEMICAL PHYSICS (2000)
Extent of inter-hydrogen bond correlations in water. Temperature effect
A Luzar
CHEMICAL PHYSICS (2000)