Computational Study of Hydrogen Bond Interactions in Water Cluster–Organic Molecule Complexes

Reactions in Water through “On‐Water” Mechanism

(2020) Taku Kitanosono et al.   CHEMISTRY-A EUROPEAN JOURNAL

On the strength of hydrogen bonding within water clusters on the coordination limit

(2020) Víctor Manuel Castor‐Villegas et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Critical Switching of Cyclization Modes of Polyepoxides in Acidic Aqueous Media and Neutral Water: Synthesis and Revised Structure of a Nerolidol-Type Sesquiterpenoid

(2019) Keisuke Nishikawa et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Do Cellular Condensates Accelerate Biochemical Reactions? Lessons from Microdroplet Chemistry

(2018) Wylie Stroberg et al.   BIOPHYSICAL JOURNAL

Atom-Centered Potentials with Dispersion-Corrected Minimal-Basis-Set Hartree–Fock: An Efficient and Accurate Computational Approach for Large Molecular Systems

(2018) Viki Kumar Prasad et al.   Journal of Chemical Theory and Computation

Transferable Atom-Centered Potentials for the Correction of Basis Set Incompleteness Errors in Density-Functional Theory

(2017) A. Otero-de-la-Roza et al.   Journal of Chemical Theory and Computation

Hydrogen bond cooperativity and anticooperativity within the water hexamer

(2016) José Manuel Guevara-Vela et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Evolution of Solvents in Organic Chemistry

(2016) Bruce H. Lipshutz et al.   ACS Sustainable Chemistry & Engineering

Hydrogen Bond Cooperativity and the Three-Dimensional Structures of Water Nonamers and Decamers

(2014) Cristóbal Pérez et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Transitioning organic synthesis from organic solvents to water. What's your E Factor?

(2014) Bruce H. Lipshutz et al.   GREEN CHEMISTRY

Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach

(2013) José Manuel Guevara-Vela et al.   CHEMISTRY-A EUROPEAN JOURNAL

Critic2: A program for real-space analysis of quantum chemical interactions in solids

(2013) A. Otero-de-la-Roza et al.   COMPUTER PHYSICS COMMUNICATIONS

Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2–6, and several hexamer local minima at the CCSD(T) level of theory

(2013) Evangelos Miliordos et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient and near linear scaling pair natural orbital based local coupled cluster method

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

Asphalt, Water, and the Prebiotic Synthesis of Ribose, Ribonucleosides, and RNA

(2012) Steven A. Benner et al.   ACCOUNTS OF CHEMICAL RESEARCH

Green chemistry oriented organic synthesis in water

(2011) Marc-Olivier Simon et al.   CHEMICAL SOCIETY REVIEWS

Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies

(2011) Iain D. Mackie et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections

(2011) Berhane Temelso et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Evidence That Epoxide-Opening Cascades Promoted by Water Are Stepwise and Become Faster and More Selective After the First Cyclization

(2011) Christopher J. Morten et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The ORCA program system

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

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

Organic Synthesis “On Water”

(2009) Arani Chanda et al.   CHEMICAL REVIEWS

Critic: a new program for the topological analysis of solid-state electron densities

(2008) A. Otero-de-la-Roza et al.   COMPUTER PHYSICS COMMUNICATIONS

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

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functionals

(2008) Yan Zhao et al.   THEORETICAL CHEMISTRY ACCOUNTS