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。On the relation between Pressure and Coupling Potential in Adaptive Resolution Simulations of Open Systems in contact with a Reservoir
Abbas Gholami et al.
ADVANCED THEORY AND SIMULATIONS (2022)
Path Integral Molecular Dynamics of Liquid Water in a Mean-Field Particle Reservoir
Antonios Evangelakis et al.
CHEMISTRYOPEN (2022)
Thermodynamic Relations at the Coupling Boundary in Adaptive Resolution Simulations for Open Systems
Abbas Gholami et al.
ADVANCED THEORY AND SIMULATIONS (2021)
From adaptive resolution to molecular dynamics of open systems
Robinson Cortes-Huerto et al.
EUROPEAN PHYSICAL JOURNAL B (2021)
Molecular Dynamics of Open Systems: Construction of a Mean-Field Particle Reservoir
Luigi Delle Site et al.
ADVANCED THEORY AND SIMULATIONS (2019)
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)
Grand-Canonical Adaptive Resolution Centroid Molecular Dynamics: Implementation and application
Animesh Agarwal et al.
COMPUTER PHYSICS COMMUNICATIONS (2016)
Size-Dependent Fullerene-Fullerene Interactions in Water: A Molecular Dynamics Study
Adam J. Makarucha et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2016)
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)
Molecular dynamics in a grand ensemble: Bergmann-Lebowitz model and adaptive resolution simulation
Animesh Agarwal et al.
NEW JOURNAL OF PHYSICS (2015)
Evidence of entropically driven C60 fullerene aggregation in aqueous solution
Dmitry P. Voronin et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Chemical potential of liquids and mixtures via adaptive resolution simulation
Animesh Agarwal et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Are Buckyballs Hydrophobic?
Ronen Zangi
JOURNAL OF PHYSICAL CHEMISTRY B (2014)
Quantum locality and equilibrium properties in low-temperature parahydrogen: A multiscale simulation study
R. Potestio et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
On Atomistic and Coarse-Grained Models for C60 Fullerene
Luca Monticelli
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Assessing the solvation mechanism of C60(OH)24 in aqueous solution
Cleiton Maciel et al.
CHEMICAL PHYSICS LETTERS (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)
Heterogeneities in Fullerene Nanoparticle Aggregates Affecting Reactivity, Bioactivity, and Transport
So-Ryong Chae et al.
ACS NANO (2010)
Potent Angiogenesis Inhibition by the Particulate Form of Fullerene Derivatives
Huan Meng et al.
ACS NANO (2010)
Communication: On the locality of Hydrogen bond networks at hydrophobic interfaces
Bradley P. Lambeth et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Coupling different levels of resolution in molecular simulations
Simon Poblete et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Fullerene C60: Surface Energy and Interfacial Interactions in Aqueous Systems
Xin Ma et al.
LANGMUIR (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)
Hydration and Dispersion of C60 in Aqueous Systems: The Nature of Water-Fullerene Interactions
Jerome Labille et al.
LANGMUIR (2009)
Multiscale simulation of soft matter: From scale bridging to adaptive resolution
Matej Praprotnik et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2008)
A general purpose model for the condensed phases of water: TIP4P/2005
JLF Abascal et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Adaptive resolution molecular-dynamics simulation: Changing the degrees of freedom on the fly
M Praprotnik et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
A molecular-dynamics simulation study of solvent-induced repulsion between C60 fullerenes in water -: art. no. 204504
LW Li et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Repulsive solvent-induced interaction between C-60 fullerenes in water
LW Li et al.
PHYSICAL REVIEW E (2005)