Computational Study of the Interactions between Benzene and Crystalline Ice Ih: Ground and Excited States

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions

(2016) Gerardo Andrés Cisneros et al.   CHEMICAL REVIEWS

The structure and UV spectroscopy of benzene–water (Bz–W6) clusters using time-dependent density functional theory

(2014) Divya Sharma et al.   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

Photochemistry of PAHs in cosmic water ice

(2013) Steven H. Cuylle et al.   ASTRONOMY & ASTROPHYSICS

Catalytic cross-coupling of diazo compounds with coinage metal-based catalysts: an experimental and theoretical study

(2013) Ivan Rivilla et al.   DALTON TRANSACTIONS

Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins

(2013) Yue Shi et al.   Journal of Chemical Theory and Computation

A Hierarchy of Methods for the Energetically Accurate Modeling of Isomerism in Monosaccharides

(2012) W. M. C. Sameera et al.   Journal of Chemical Theory and Computation

Assessing the Accuracy of Density Functional and Semiempirical Wave Function Methods for Water Nanoparticles: Comparing Binding and Relative Energies of (H2O)16 and (H2O)17 to CCSD(T) Results

(2012) Hannah R. Leverentz et al.   Journal of Chemical Theory and Computation

The Water Hexamer: Cage, Prism, or Both. Full Dimensional Quantum Simulations Say Both

(2012) Yimin Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ly-induced charge effects of polycyclic aromatic hydrocarbons embedded in ammonia and ammonia:water ice

(2012) Steven H. Cuylle et al.   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

Transition metal catalysis by density functional theory and density functional theory/molecular mechanics

(2012) W. M. C. Sameera et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Photochemistry of polycyclic aromatic hydrocarbons in cosmic water ice

(2011) J. Bouwman et al.   ASTRONOMY & ASTROPHYSICS

Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules

(2011) Pengyu Ren et al.   Journal of Chemical Theory and Computation

Quantum mechanics/molecular mechanics methods can be more accurate than full quantum mechanics in systems involving dispersion correlations

(2011) W. M. C. Sameera et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The ONIOM method: its foundation and applications to metalloenzymes and photobiology

(2011) Lung Wa Chung et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Multipole electrostatics in hydration free energy calculations

(2010) Yue Shi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Hydrogen Bonding in Water Clusters and Their Ionized Counterparts

(2010) Y. Indra Neela et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Current Status of the AMOEBA Polarizable Force Field

(2010) Jay W. Ponder et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Photon- and electron-stimulated desorption from laboratory models of interstellar ice grains

(2010) J. D. Thrower et al.   JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A

Photochemistry of the PAH pyrene in water ice: the case for ion-mediated solid-state astrochemistry

(2009) J. Bouwman et al.   ASTRONOMY & ASTROPHYSICS

REAL-TIME OPTICAL SPECTROSCOPY OF VACUUM ULTRAVIOLET IRRADIATED PYRENE:H2O INTERSTELLAR ICE

(2009) J. Bouwman et al.   ASTROPHYSICAL JOURNAL

The water-benzene interaction: Insight from electronic structure theories

(2009) Jie Ma et al.   JOURNAL OF CHEMICAL PHYSICS

CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures

(2009) Desiree M. Bates et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benzene−Water (BZWn(n= 1 − 10)) Clusters

(2009) M. Prakash et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Desorption of Hot Molecules from Photon Irradiated Interstellar Ices

(2008) J. D. Thrower et al.   ASTROPHYSICAL JOURNAL

QM/MM methods in inorganic chemistry

(2008) Carles Bo et al.   DALTON TRANSACTIONS

Water−Benzene Interactions: An Effective Fragment Potential and Correlated Quantum Chemistry Study†

(2008) Lyudmila V. Slipchenko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Surface science investigations of photoprocesses in model interstellar ices

(2008) J. D. Thrower et al.   JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A

Surface Energy and Surface Proton Order of IceIh

(2008) Ding Pan et al.   PHYSICAL REVIEW LETTERS

Proton order in the ice crystal surface

(2008) V. Buch et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA