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。Reply to Comment on Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations
Guillermo A. Luduena et al.
CHEMISTRY OF MATERIALS (2011)
Terahertz Absorption Spectroscopy of a Liquid Using a Polarity Probe: A Case Study of Trehalose/Water Mixtures
Mohsen Sajadi et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2010)
Analysis of Water in Confined Geometries and at Interfaces
Michael D. Fayer et al.
ANNUAL REVIEW OF ANALYTICAL CHEMISTRY, VOL 3 (2010)
Vibrational Spectroscopy as a Probe of Structure and Dynamics in Liquid Water
H. J. Bakker et al.
CHEMICAL REVIEWS (2010)
Water: Nature's Reaction Enforcer-Comparative Effects for Organic Synthesis In-Water and On-Water
Richard N. Butler et al.
CHEMICAL REVIEWS (2010)
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
M. Valiev et al.
COMPUTER PHYSICS COMMUNICATIONS (2010)
NMR studies on simple liquids in confinement
M. Vogel
EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS (2010)
Structure of 1-methyl-6-oxyquinolinium betaine dihydrate studied by X-ray diffraction, DFT calculations, vibrational and NMR spectra
P. Barczynski et al.
JOURNAL OF MOLECULAR STRUCTURE (2010)
Solvation of Small Disulfonate Anions in Water/Methanol Mixtures Characterized by High-Field Pulse Electron Nuclear Double Resonance and Molecular Dynamics Simulations
Jeannine Heller et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
Kinetics of Proton Migration in Liquid Water
Hanning Chen et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
NMR chemical shifts as a tool to analyze first principles molecular dynamics simulations in condensed phases: the case of liquid water
Douglas R. Banyai et al.
MAGNETIC RESONANCE IN CHEMISTRY (2010)
Dissecting the THz spectrum of liquid water from first principles via correlations in time and space
Matthias Heyden et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2010)
Assessing the electric-field approximation to IR and Raman spectra of dilute HOD in D2O
Mathias P. Ljungberg et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes
Jan Rezac et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules
Denis Jacquemin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car-Parrinello-like Approach
Thomas D. Kuehne et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Isobaric-Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions
Jochen Schmidt et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Local THz Time Domain Spectroscopy of Duplex DNA via Fluorescence of an Embedded Probe
Andre Dallmann et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Water in nonpolar confinement: From nanotubes to proteins and beyond
Jayendran C. Rasaiah et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2008)
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
Marko Schreiber et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
NMR chemical shifts of the rhodopsin chromophore in the dark state and in bathorhodopsin:: A hybrid QM/MM molecular dynamics study
Ute F. Roehrig et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Solving the time-dependent Schrodinger equation for nuclear motion in one step: direct dynamics of non-adiabatic systems
G. A. Worth et al.
MOLECULAR PHYSICS (2008)
Nucleic acid solvation: from outside to insight
Pascal Auffinger et al.
CURRENT OPINION IN STRUCTURAL BIOLOGY (2007)
NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations
Sittipong Komin et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2007)
Ultrafast proton transfer to solvent:: Molecularity and intermediates from solvation- and diffusion-controlled regimes
J. L. Perez-Lustres et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
Predictions of the properties of water from first principles
Robert Bukowski et al.
SCIENCE (2007)
First principles and experimental 1H NMR signatures of solvated ions:: The case of HCI(aq)
Tatiana Murakhtina et al.
CHEMPHYSCHEM (2006)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Solute-induced retardation of water dynamics probed directly by terahertz spectroscopy
U. Heugen et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2006)
Vibrational frequencies of water adsorbed on (111) and (221) nickel surfaces from first principle calculations
T Murakhtina et al.
CHEMPHYSCHEM (2006)
Single-reference ab initio methods for the calculation of excited states of large molecules
A Dreuw et al.
CHEMICAL REVIEWS (2005)
Density and temperature dependence of proton diffusion in water: A first-principles molecular dynamics study
M Boero et al.
CHEMPHYSCHEM (2005)
Decomposing total IR spectra of aqueous systems into solute and solvent contributions: A computational approach using maximally localized Wannier orbitals
R Iftimie et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
The multiconfiguration time-dependent Hartree-Fock method for quantum chemical calculations
M Nest et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Multireference second-order perturbation theory: How size consistent is almost size consistent
JM Rintelman et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Ultrafast solvation of N-methyl-6-quinolone probes local IR spectrum
JLN Lustres et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2005)
Solvent molecules trapped in supramolecular organic nanotubes: a combined solid-state NMR and DFT study
A Hoffmann et al.
CHEMICAL PHYSICS LETTERS (2004)
Dynamics of water in biological recognition
SK Pal et al.
CHEMICAL REVIEWS (2004)
Failure of time-dependent density functional theory for long-range charge-transfer excited states: The zincbacteriochlorin-bacterlochlorin and bacteriochlorophyll-spheroidene complexes
A Dreuw et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Nuclear magnetic shielding and quadrupole coupling tensors in liquid water:: A combined molecular dynamics simulation and quantum chemical study
TS Pennanen et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Hartree-Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems
L Bernasconi et al.
CHEMICAL PHYSICS LETTERS (2004)
Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions
L Bernasconi et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Energetics of hydrogen bond network rearrangements in liquid water
JD Smith et al.
SCIENCE (2004)
The structure of the first coordination shell in liquid water
P Wernet et al.
SCIENCE (2004)
Time dependent density functional theory study of charge-transfer and intramolecular electronic excitations in acetone-water systems
L Bernasconi et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Restricted open-shell Kohn-Sham theory for π-π* transitions.: I.: Polyenes, cyanines, and protonated imines
S Grimm et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Hydrogen bonding in water
B Chen et al.
PHYSICAL REVIEW LETTERS (2003)
Excited state geometries within time-dependent and restricted open-shell density functional theories
M Odelius et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2003)
Excited state nuclear forces from the Tamm-Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework
J Hutter
JOURNAL OF CHEMICAL PHYSICS (2003)
Delocalization of protons in liquid water
HJ Bakker et al.
SCIENCE (2002)
Direct semiclassical simulation of photochemical processes with semiempirical wave functions
G Granucci et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
A high-quality x-ray scattering experiment on liquid water at ambient conditions
G Hura et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
分享论文
