Modeling of Solute-Solvent Interactions Using an External Electric Field—From Tautomeric Equilibrium in Nonpolar Solvents to the Dissociation of Alkali Metal Halides

Adduct under Field—A Qualitative Approach to Account for Solvent Effect on Hydrogen Bonding

(2020) Ilya G. Shenderovich et al.   MOLECULES

Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding

(2020) Jan Řezáč   Journal of Chemical Theory and Computation

Phosphine Oxides as Spectroscopic Halogen Bond Descriptors: IR and NMR Correlations with Interatomic Distances and Complexation Energy

(2020) Alexei S. Ostras’ et al.   MOLECULES

Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations

(2020) Paul Clabaut et al.   Journal of Chemical Theory and Computation

Nuclear Quantum Effects Largely Influence Molecular Dissociation and Proton Transfer in Liquid Water under an Electric Field

(2020) Giuseppe Cassone   Journal of Physical Chemistry Letters

Hydrogen Bond and Other Lewis Acid–Lewis Base Interactions as Preliminary Stages of Chemical Reactions

(2020) Sławomir J. Grabowski   MOLECULES

Inter- vs. Intramolecular Hydrogen Bond Patterns and Proton Dynamics in Nitrophthalic Acid Associates

(2020) Kinga Jóźwiak et al.   MOLECULES

Electric-Field-Induced Effects on the Dipole Moment and Vibrational Modes of the Centrosymmetric Indigo Molecule

(2020) Viviana Mollica Nardo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Identification of the Tetrel Bonds between Halide Anions and Carbon Atom of Methyl Groups Using Electronic Criterion

(2019) Ekaterina Bartashevich et al.   MOLECULES

Catalyst-Free Hydrogen Synthesis from Liquid Ethanol: An ab Initio Molecular Dynamics Study

(2019) Giuseppe Cassone et al.   Journal of Physical Chemistry C

Kinetic and Potential Energy Contributions to a Chemical Bond from the Charge and Energy Decomposition Scheme of Extended Transition State Natural Orbitals for Chemical Valence

(2019) Filip Sagan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Solvent effects on acid-base complexes. What is more important: A macroscopic reaction field or solute-solvent interactions?

(2019) Ilya G. Shenderovich et al.   JOURNAL OF CHEMICAL PHYSICS

The Partner Does Matter: The Structure of Heteroaggregates of Acridine Orange in Water

(2019) Ilya G. Shenderovich   MOLECULES

Theoretical Studies of IR and NMR Spectral Changes Induced by Sigma-Hole Hydrogen, Halogen, Chalcogen, Pnicogen, and Tetrel Bonds in a Model Protein Environment

(2019) Michalczyk et al.   MOLECULES

N…C and S…S Interactions in Complexes, Molecules, and Transition Structures HN(CH)SX:SCO, for X = F, Cl, NC, CCH, H, and CN

(2019) Janet E. Del Bene et al.   MOLECULES

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community

(2019) Benjamin P. Pritchard et al.   Journal of Chemical Information and Modeling

Tuning Aromaticity of para -Substituted Benzene Derivatives with an External Electric Field

(2018) Justyna Dominikowska et al.   CHEMPHYSCHEM

Simplified calculation approaches designed to reproduce the geometry of hydrogen bonds in molecular complexes in aprotic solvents

(2018) Ilya G. Shenderovich   JOURNAL OF CHEMICAL PHYSICS

Intramolecular Hydrogen Bonding Appetency for Conformational Penchants in Oxalohydrazide Fluoro Derivatives: NMR, MD, QTAIM, and NCI Studies

(2018) A. Lakshmipriya et al.   JOURNAL OF PHYSICAL CHEMISTRY A

P═O Moiety as an Ambidextrous Hydrogen Bond Acceptor

(2018) Elena Yu. Tupikina et al.   Journal of Physical Chemistry C

N-oxide Derivatives: Car–Parrinello Molecular Dynamics and Electron Localization Function Study on Intramolecular Hydrogen Bonds

(2018) Jarosław J. Panek et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Oriented-External Electric Fields Create Absolute Enantioselectivity in Diels-Alder Reactions: The Importance of the Molecular Dipole Moment

(2018) Zhanfeng Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Use of Multiscale Molecular Simulations in Understanding a Relationship between the Structure and Function of Biological Systems of the Brain: The Application to Monoamine Oxidase Enzymes

(2016) Robert Vianello et al.   Frontiers in Neuroscience

Hydrogen Peroxide and Di(hydroperoxy)propane Adducts of Phosphine Oxides as Stoichiometric and Soluble Oxidizing Agents

(2015) Shin Hye Ahn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Electric field-driven acid-base transformation: proton transfer from acid(HBr/HF) to base(NH3/H2O)

(2015) Hailong Liang et al.   CHEMICAL RESEARCH IN CHINESE UNIVERSITIES

Proton transfer in a short hydrogen bond caused by solvation shell fluctuations: an ab initio MD and NMR/UV study of an (OHO)− bonded system

(2015) Svetlana Pylaeva et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the Reliability of Pure and Hybrid DFT Methods for the Evaluation of Halogen, Chalcogen, and Pnicogen Bonds Involving Anionic and Neutral Electron Donors

(2013) Antonio Bauzá et al.   Journal of Chemical Theory and Computation

Cl···Cl Interactions in Molecular Crystals: Insights from the Theoretical Charge Density Analysis

(2013) Mikhail V. Vener et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Charge and Electric Field Fluctuations in Aqueous NaCl Electrolytes

(2013) Bernhard Sellner et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of Noncovalent Interactions on the 31P Chemical Shift Tensor of Phosphine Oxides, Phosphinic, Phosphonic, and Phosphoric Acids, and Their Complexes with Lead(II)

(2013) Ilya G. Shenderovich   Journal of Physical Chemistry C

Computational Study of the pKa Values of Potential Catalytic Residues in the Active Site of Monoamine Oxidase B

(2012) Rok Borštnar et al.   Journal of Chemical Theory and Computation

Influence of Hydrogen Bonds on the P···P Pnicogen Bond

(2012) Ibon Alkorta et al.   Journal of Chemical Theory and Computation

Critical hydrogen bonds and protonation states of pyridoxal 5′-phosphate revealed by NMR

(2011) Hans-Heinrich Limbach et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

Relationships between interaction energy, intermolecular distance and electron density properties in hydrogen bonded complexes under external electric fields

(2011) I. Mata et al.   CHEMICAL PHYSICS LETTERS

Electric field effects on chignolin conformation

(2011) Loukas Astrakas et al.   JOURNAL OF APPLIED PHYSICS

Electric field effects on nuclear magnetic shielding of the 1:1 and 2:1 (homo and heterochiral) complexes of XOOX′ (X, X′ = H, CH3) with lithium cation and their chiral discrimination

(2011) Ibon Alkorta et al.   JOURNAL OF CHEMICAL PHYSICS

Geometry and Spectral Properties of the Protonated Homodimer of Pyridine in the Liquid and Solid States. A Combined NMR, X-ray Diffraction and Inelastic Neutron Scattering Study

(2011) S. Kong et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Mutable Lewis and Brønsted Acidity of Aluminated SBA-15 as Revealed by NMR of Adsorbed Pyridine-15N

(2011) Andrey A. Gurinov et al.   LANGMUIR

Continuous surface charge polarizable continuum models of solvation. I. General formalism

(2010) Giovanni Scalmani et al.   JOURNAL OF CHEMICAL PHYSICS

Counteranion-dependent mechanisms of intramolecular proton transfer in aprotic solution

(2010) Stepan B. Lesnichin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effect of an external electric field on the dissociation energy and the electron density properties: The case of the hydrogen bonded dimer HF⋯HF

(2009) Ignasi Mata et al.   JOURNAL OF CHEMICAL PHYSICS

A General Boundary Potential for Hybrid QM/MM Simulations of Solvated Biomolecular Systems

(2009) Tobias Benighaus et al.   Journal of Chemical Theory and Computation

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM−CCSD) Spin−Spin Coupling Constants for Selected Singly Bonded Molecules, and the Hydrides NH3, H2O, and HF and Their Protonated and Deprotonated Ions and Hydrogen-Bonded Complexes

(2008) Janet E. Del Bene et al.   Journal of Chemical Theory and Computation

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS