Efficient “On-the-Fly” calculation of Raman Spectra fromAb-Initiomolecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water

Competing factors on the frequency separation between the OH stretching modes in water

(2015) Chao Zhang et al.   JOURNAL OF MOLECULAR LIQUIDS

Evidence for the existence of Li2S2 clusters in lithium–sulfur batteries: ab initio Raman spectroscopy simulation

(2015) Pouya Partovi-Azar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nature of the Asymmetry in the Hydrogen-Bond Networks of Hexagonal Ice and Liquid Water

(2014) Thomas D. Kühne et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Second generation Car-Parrinello molecular dynamics

(2014) Thomas D. Kühne   Wiley Interdisciplinary Reviews-Computational Molecular Science

Local statistical interpretation for water structure

(2013) Qiang Sun   CHEMICAL PHYSICS LETTERS

Van der Waals interactions in density functional theory by combining the quantum harmonic oscillator-model with localized Wannier functions

(2013) Pier Luigi Silvestrelli   JOURNAL OF CHEMICAL PHYSICS

Vibrational Signature of Water Molecules in Asymmetric Hydrogen Bonding Environments

(2013) Chao Zhang et al.   Journal of Physical Chemistry Letters

Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies

(2013) Rustam Z. Khaliullin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Inclusion of screening effects in the van der Waals corrected DFT simulation of adsorption processes on metal surfaces

(2013) Pier Luigi Silvestrelli et al.   PHYSICAL REVIEW B

Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water

(2013) Thomas D. Kühne et al.   Nature Communications

Molecular dynamics simulation of liquid methanol. II. Unified assignment of infrared, raman, and sum frequency generation vibrational spectra in methyl C–H stretching region

(2011) Vladimir V. Sokolov   JOURNAL OF CHEMICAL PHYSICS

Unified Molecular View of the Air/Water Interface Based on Experimental and Theoretical χ(2)Spectra of an Isotopically Diluted Water Surface

(2011) Satoshi Nihonyanagi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Isotope effects in liquid water by infrared spectroscopy. III. H2O and D2O spectra from 6000to0cm−1

(2009) Jean-Joseph Max et al.   JOURNAL OF CHEMICAL PHYSICS

Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach

(2009) Thomas D. Kühne et al.   Journal of Chemical Theory and Computation

Isotope effects in liquid water by infrared spectroscopy. II. Factor analysis of the temperature effect on H2O and D2O

(2008) Pascal Larouche et al.   JOURNAL OF CHEMICAL PHYSICS

Characterization of Vibrational Resonances of Water-Vapor Interfaces by Phase-Sensitive Sum-Frequency Spectroscopy

(2008) N. Ji et al.   PHYSICAL REVIEW LETTERS