4.6 Article

Anisotropic structure and dynamics of the solvation shell of a benzene solute in liquid water from ab initio molecular dynamics simulations

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

Spatial and Orientational Structure of the Hydration Shell of Benzene in Sub- and Supercritical Water

Ashu Choudhary et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2015)

Article Chemistry, Physical

Orientational Jumps in (Acetamide plus Electrolyte) Deep Eutectics: Anion Dependence

Suman Das et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2015)

Article Chemistry, Physical

Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics

Arindam Bankura et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2014)

Article Chemistry, Physical

Structure and electronic properties of a benzene-water solution

Margarida P. S. Mateus et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Van der Waals effects in ab initio water at ambient and supercritical conditions

Romain Jonchiere et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Communication: The effect of dispersion corrections on the melting temperature of liquid water

Soohaeng Yoo et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Density, structure, and dynamics of water: The effect of van der Waals interactions

Jue Wang et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Hydrophobic Molecules Slow Down the Hydrogen-Bond Dynamics of Water

Artem A. Bakulin et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Article Chemistry, Physical

Vapor-Liquid Coexistence Curves for Methanol and Methane Using Dispersion-Corrected Density Functional Theory

Matthew J. McGrath et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2011)

Article Chemistry, Physical

π-Hydrogen Bonding in Liquid Water

Kamil P. Gierszal et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)

Article Multidisciplinary Sciences

Entropy and the driving force for the filling of carbon nanotubes with water

Tod A. Pascal et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2011)

Article Chemistry, Multidisciplinary

Water Chains in Hydrophobic Crystal Channels: Nanoporous Materials as Supramolecular Analogues of Carbon Nanotubes

Ramalingam Natarajan et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2010)

Review Chemistry, Multidisciplinary

Vibrational Spectroscopy as a Probe of Structure and Dynamics in Liquid Water

H. J. Bakker et al.

CHEMICAL REVIEWS (2010)

Article Chemistry, Physical

Hydrogen Bond Migration between Molecular Sites Observed with Ultrafast 2D IR Chemical Exchange Spectroscopy

Daniel E. Rosenfeld et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2010)

Article Chemistry, Physical

Solvent Control of the Soft Angular Potential in Hydroxyl-π Hydrogen Bonds: Inertial Orientational Dynamics

Daniel E. Rosenfeld et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

Article Chemistry, Physical

Why Water Reorientation Slows without Iceberg Formation around Hydrophobic Solutes

Damien Laage et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

Article Multidisciplinary Sciences

Observation of water dangling OH bonds around dissolved nonpolar groups

P. N. Perera et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2009)

Review Chemistry, Multidisciplinary

Water as an active constituent in cell biology

Philip Ball

CHEMICAL REVIEWS (2008)

Article Chemistry, Physical

First principles and classical molecular dynamics simulations of solvated benzene

Markus Allesch et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Ab initio based polarizable force field parametrization

Marco Masia

JOURNAL OF CHEMICAL PHYSICS (2008)

Review Chemistry, Physical

Vibrational spectral diffusion and hydrogen bond dynamics in heavy water from first principles

Bhabani S. Mallik et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

Article Chemistry, Physical

On the Molecular Mechanism of Water Reorientation

Damien Laage et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2008)

Article Multidisciplinary Sciences

Water inertial reorientation: Hydrogen bond strength and the angular potential

David E. Moilanen et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2008)

Article Multidisciplinary Sciences

Phase diagram of water in carbon nanotubes

Daisuke Takaiwa et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2008)

Article Multidisciplinary Sciences

Highly permeable polymeric membranes based on the incorporation of the functional water channel protein Aquaporin Z

Manish Kumar et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2007)

Article Chemistry, Physical

Excess electron in water at different thermodynamic conditions

Mauro Boero

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Chemistry, Physical

Connecting structure to infrared spectra of molecular and autodissociated HCl - Water aggregates

Marco Masia et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Physics, Multidisciplinary

Observation of immobilized water molecules around hydrophobic groups

Y. L. A. Rezus et al.

PHYSICAL REVIEW LETTERS (2007)

Article Chemistry, Physical

Structure of hydrophobic hydration of benzene and hexafluorobenzene from first principles

Markus Allesch et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2007)

Review Biochemistry & Molecular Biology

Geometry of nonbonded interactions involving planar groups in proteins

Pinak Chakrabarti et al.

PROGRESS IN BIOPHYSICS & MOLECULAR BIOLOGY (2007)

Article Chemistry, Physical

Do more strongly hydrogen-bonded water molecules reorient more slowly ?

Damien Laage et al.

CHEMICAL PHYSICS LETTERS (2006)

Article Chemistry, Multidisciplinary

Semiempirical GGA-type density functional constructed with a long-range dispersion correction

Stefan Grimme

JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)

Article Multidisciplinary Sciences

A molecular jump mechanism of water reorientation

D Laage et al.

SCIENCE (2006)

Article Chemistry, Physical

A density functional theory based study of the microscopic structure and dynamics of aqueous HCl solutions

J. M. Heuft et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

Review Multidisciplinary Sciences

Interfaces and the driving force of hydrophobic assembly

D Chandler

NATURE (2005)

Article Chemistry, Physical

From hydrophobic to hydrophilic solvation: An application to hydration of benzene

P Schravendijk et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)

Article Multidisciplinary Sciences

Nonpolar solutes enhance water structure within hydration shells while reducing interactions between them

TM Raschke et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)

Review Chemistry, Multidisciplinary

Ultrafast vibrational dynamics of hydrogen bonds in the condensed phase

ETJ Nibbering et al.

CHEMICAL REVIEWS (2004)

Article Chemistry, Physical

Water dynamics: Vibrational echo correlation spectroscopy and comparison to molecular dynamics simulations

JB Asbury et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

Article Chemistry, Physical

Hydrogen bond dynamics in water and ultrafast infrared spectroscopy: A theoretical study

KB Moller et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

Article Chemistry, Multidisciplinary

Ab initio molecular dynamics study of formate ion hydration

K Leung et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)

Article Chemistry, Physical

Detailed hydration maps of benzene and cyclohexane reveal distinct water structures

TM Raschke et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

Article Chemistry, Multidisciplinary

Accurate description of van der Waals complexes by density functional theory including empirical corrections

S Grimme

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

Article Chemistry, Physical

Ab initio molecular dynamics study of uracil in aqueous solution

MP Gaigeot et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

Review Chemistry, Multidisciplinary

Aquaporin water channels (Nobel lecture)

P Agre

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2004)

Article Chemistry, Physical

Structure of NaCl and KCl concentrated aqueous solutions by ab initio molecular dynamics

M Cavallari et al.

MOLECULAR PHYSICS (2004)

Article Physics, Multidisciplinary

Hydrogen bonding in water

B Chen et al.

PHYSICAL REVIEW LETTERS (2003)

Article Multidisciplinary Sciences

Ultrafast hydrogen-bond dynamics in the infrared spectroscopy of water

CJ Fecko et al.

SCIENCE (2003)

Article Chemistry, Multidisciplinary

A new angle on heat capacity changes in hydrophobic solvation

KR Gallagher et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)

Article Chemistry, Physical

Ultrafast infrared spectroscopy probes hydrogen-bonding dynamics in liquid water

CP Lawrence et al.

CHEMICAL PHYSICS LETTERS (2003)

Article Chemistry, Physical

Hydrogen bond dynamics in water and ultrafast infrared spectroscopy

R Rey et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2002)

Article Chemistry, Physical

Ab initio x-ray scattering of liquid water

M Krack et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Article Physics, Multidisciplinary

Fast anomalous diffusion of small hydrophobic species in water

B Kirchner et al.

PHYSICAL REVIEW LETTERS (2002)

Article Chemistry, Physical

Vibrational spectroscopy of HOD in liquid D2O.: II.: Infrared line shapes and vibrational Stokes shift

CP Lawrence et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Article Physics, Multidisciplinary

Hydrogen-bond dynamics near a micellar surface: Origin of the universal slow relaxation at complex aqueous interfaces

S Balasubramanian et al.

PHYSICAL REVIEW LETTERS (2002)

Article Multidisciplinary Sciences

The nature and transport mechanism of hydrated hydroxide ions in aqueous solution

ME Tuckerman et al.

NATURE (2002)

Article Chemistry, Physical

Car-Parrinello molecular dynamics simulation of liquid water: New results

S Izvekov et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Article Chemistry, Physical

Can water polarizability be ignored in hydrogen bond kinetics?

HF Xu et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2002)

Article Chemistry, Physical

An ab initio study of water molecules in the bromide ion solvation shell

S Raugei et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Letter Chemistry, Physical

Hydrogen-bond kinetics in the solvation shell of a polypeptide

HF Xu et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2001)

Article Multidisciplinary Sciences

Water conduction through the hydrophobic channel of a carbon nanotube

G Hummer et al.

NATURE (2001)

Article Chemistry, Multidisciplinary

Dynamics of water molecules in the Br- solvation shell:: An ab initio molecular dynamics study

S Raugei et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)

Article Chemistry, Physical

Water at supercritical conditions: A first principles study

M Boero et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Mathematics, Interdisciplinary Applications

Time-frequency analysis of classical trajectories of polyatomic molecules

LV Vela-Arevalo et al.

INTERNATIONAL JOURNAL OF BIFURCATION AND CHAOS (2001)

Article Chemistry, Physical

Hydration of Li+ ion.: An ab initio molecular dynamics simulation

AP Lyubartsev et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Biochemistry & Molecular Biology

Hydrogen bonds with π-acceptors in proteins:: Frequencies and role in stabilizing local 3D structures

T Steiner et al.

JOURNAL OF MOLECULAR BIOLOGY (2001)

Article Chemistry, Physical

Resolving the hydrogen bond dynamics conundrum

A Luzar

JOURNAL OF CHEMICAL PHYSICS (2000)

Article Physics, Multidisciplinary

Effects of ion atmosphere on hydrogen-bond dynamics in aqueous electrolyte solutions

A Chandra

PHYSICAL REVIEW LETTERS (2000)