On the role of interfacial hydrogen bonds in “on-water” catalysis

Self-consistent field theory based molecular dynamics with linear system-size scaling

(2014) Dorothee Richters et al.   JOURNAL OF CHEMICAL PHYSICS

Study of water adsorption and capillary bridge formation for SiO2nanoparticle layers by means of a combined in situ FT-IR reflection spectroscopy and QCM-D set-up

(2014) B. Torun et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Second generation Car-Parrinello molecular dynamics

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

Vibrational Signature of Water Molecules in Asymmetric Hydrogen Bonding Environments

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

In situparameterisation of SCC-DFTB repulsive potentials by iterative Boltzmann inversion

(2013) Manuel Doemer et al.   MOLECULAR PHYSICS

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

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

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

Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid–Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations

(2012) Marialore Sulpizi et al.   Journal of Physical Chemistry Letters

Interpretation of the water surface vibrational sum-frequency spectrum

(2011) P. A. Pieniazek et al.   JOURNAL OF CHEMICAL PHYSICS

Re-examining the properties of the aqueous vapor–liquid interface using dispersion corrected density functional theory

(2011) Marcel D. Baer et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Interfacial water structure revealed by ultrafast two-dimensional surface vibrational spectroscopy

(2011) Zhen Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method

(2011) Guishan Zheng et al.   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

Surface of Liquid Water: Three-Body Interactions and Vibrational Sum-Frequency Spectroscopy

(2011) Piotr A. Pieniazek et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydrogen bonding at the water surface revealed by isotopic dilution spectroscopy

(2011) Igor V. Stiopkin et al.   NATURE

Car-Parrinello molecular dynamics

(2011) Jürg Hutter   Wiley Interdisciplinary Reviews-Computational Molecular Science

Water: Nature’s Reaction Enforcer—Comparative Effects for Organic Synthesis “In-Water” and “On-Water”

(2010) Richard N. Butler et al.   CHEMICAL REVIEWS

The Mechanism of On-Water Catalysis

(2010) James K. Beattie et al.   CHEMISTRY-A EUROPEAN JOURNAL

New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations

(2010) Thomas D. Kühne et al.   Journal of Physical Chemistry Letters

Protruding interfacial OH groups and ‘on-water’ heterogeneous catalysis

(2010) Yousung Jung et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Quantum Mechanical/Molecular Mechanical Modeling Finds Diels−Alder Reactions Are Accelerated Less on the Surface of Water Than in Water

(2010) Laura L. Thomas et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Interface-Specific Ultrafast Two-Dimensional Vibrational Spectroscopy

(2009) Jens Bredenbeck et al.   ACCOUNTS OF CHEMICAL RESEARCH

Organic Synthesis “On Water”

(2009) Arani Chanda et al.   CHEMICAL REVIEWS

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

On the Structure of Water at the Aqueous/Air Interface

(2009) Yubo Fan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hydrophobicity and Mixing Effects on Select Heterogeneous, Water-Accelerated Synthetic Reactions

(2008) Michael C. Pirrung et al.   JOURNAL OF ORGANIC CHEMISTRY

Understanding the Participation of Quadricyclane as Nucleophile in Polar [2σ + 2σ + 2π] Cycloadditions toward Electrophilic π Molecules

(2008) Luis R. Domingo et al.   JOURNAL OF ORGANIC CHEMISTRY

Vibrational Sum-Frequency Spectroscopy of the Water Liquid/Vapor Interface†

(2008) B. M. Auer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Revisiting the total ion yield x-ray absorption spectra of liquid water microjets

(2008) Christopher D Cappa et al.   JOURNAL OF PHYSICS-CONDENSED MATTER