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

Electrostatics as the Driving Force Behind the Catalytic Function of the Monoamine Oxidase A Enzyme Confirmed by Quantum Computations

(2019) Alja Prah et al.   ACS Catalysis

Compensation of London Dispersion in the Gas Phase and in Aprotic Solvents

(2019) Robert Pollice et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

Why does the Y326I mutant of monoamine oxidase B decompose an endogenous amphetamine at a slower rate than the wild type enzyme? Reaction step elucidated by multiscale molecular simulations

(2018) Domen Pregeljc et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effect of Al content on the strength of terminal silanol species in ZSM-5 zeolite catalysts: a quantitative DRIFTS study without the use of molar extinction coefficients

(2018) Pierre Bräuer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ultrafast vibrational relaxation and energy dissipation of hydrated excess protons in polar solvents

(2018) Achintya Kundu et al.   CHEMICAL PHYSICS LETTERS

Controlling the conductance of molecular junctions using proton transfer reactions: A theoretical model study

(2017) Chriszandro Hofmeister et al.   JOURNAL OF CHEMICAL PHYSICS

Attenuation of London Dispersion in Dichloromethane Solutions

(2017) Robert Pollice et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structural and spectroscopic features of proton hydrates in the crystalline state. Solid-state DFT study on HCl and triflic acid hydrates

(2017) M. V. Vener et al.   MOLECULAR PHYSICS

Symmetry and dynamics of FHF− anion in vacuum, in CD2Cl2 and in CCl4. Ab initio MD study of fluctuating solvent–solute hydrogen and halogen bonds

(2017) S. A. Pylaeva et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Polar solvent fluctuations drive proton transfer in hydrogen bonded complexes of carboxylic acid with pyridines: NMR, IR and ab initio MD study

(2017) B. Koeppe et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Large-amplitude transfer motion of hydrated excess protons mapped by ultrafast 2D IR spectroscopy

(2017) Fabian Dahms et al.   SCIENCE

On the Mass of Atoms in Molecules: Beyond the Born-Oppenheimer Approximation

(2017) Arne Scherrer et al.   Physical Review X

The Hydrated Excess Proton in the Zundel Cation H5 O2 + : The Role of Ultrafast Solvent Fluctuations

(2016) Fabian Dahms et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Experimental versus Calculated Proton Affinities for Aromatic Carboxylic Acid Anions and Related Phenide Ions

(2016) Kacper Błaziak et al.   CHEMPHYSCHEM

Toward Realistic Transfer Rates within the Coupled Molecular Dynamics/Lattice Monte Carlo Approach

(2016) Gabriel Kabbe et al.   Journal of Physical Chemistry C

Evidence for Dominant Role of Tunneling in Condensed Phases and at High Temperatures: Double Hydrogen Transfer in Porphycenes

(2016) Piotr Ciąćka et al.   Journal of Physical Chemistry Letters

Analysis of Hydrogen Bonds in Crystals

(2016) Sławomir Grabowski   Crystals

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

Water Wires in Aqueous Solutions from First-Principles Calculations

(2015) Gül Bekçioğlu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

[FHF]−—The Strongest Hydrogen Bond under the Influence of External Interactions

(2015) Sławomir Grabowski   Crystals

How Short is the Strongest Hydrogen Bond in the Proton-Bound Homodimers of Pyridine Derivatives?

(2014) Andrey A. Gurinov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Solvent-Induced Red-Shifts for the Proton Stretch Vibrational Frequency in a Hydrogen-Bonded Complex. 1. A Valence Bond-Based Theoretical Approach

(2014) Philip M. Kiefer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solvent-Induced O–H Vibration Red-Shifts of Oxygen-Acids in Hydrogen-Bonded O–H···Base Complexes

(2014) Sharon Keinan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Bifunctional Photoacids: Remote Protonation Affecting Chemical Reactivity

(2014) Julia Ditkovich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Proton affinities of the anions of aromatic carboxylic acids measured by kinetic method

(2013) Tomasz Bieńkowski et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

Arresting Tautomerization in a Single Molecule by the Surrounding Polymer: 2,7,12,17-Tetraphenyl Porphycene

(2013) Hubert Piwoński et al.   Journal of Physical Chemistry Letters

NMR Studies of Protonation and Hydrogen Bond States of Internal Aldimines of Pyridoxal 5′-Phosphate Acid–Base in Alanine Racemase, Aspartate Aminotransferase, and Poly-l-lysine

(2013) Monique Chan-Huot et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Does Water Affect the Acidity of Surfaces? The Proton-Donating Ability of Silanol and Carboxylic Acid Groups at Mesoporous Silica

(2012) Andrey A. Gurinov et al.   CHEMPHYSCHEM

NMR Studies of Solid Pentachlorophenol-4-Methylpyridine Complexes Exhibiting Strong OHN Hydrogen Bonds: Geometric H/D Isotope Effects and Hydrogen Bond Coupling Cause Isotopic Polymorphism

(2012) Brenda C. K. Ip et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hydrogen-Bond Symmetry in Difluoromaleate Monoanion

(2012) Charles L. Perrin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Location of protons in N–H⋯N hydrogen-bonded systems: a theoretical study on intramolecular pyridine–dihydropyridine and pyridine–pyridinium pairs

(2012) Yukie Mori et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the Intramolecular Hydrogen Bond in Solution: Car–Parrinello and Path Integral Molecular Dynamics Perspective

(2011) Przemyslaw Dopieralski et al.   Journal of Chemical Theory and Computation

FTIR study of the hydrogen bond symmetry in protonated homodimers of pyridine and collidine in solution

(2011) S.M. Melikova et al.   JOURNAL OF MOLECULAR STRUCTURE

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

A quantum description of the proton movement in an idealized NHN+ bridge

(2011) Timm Lankau et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues

(2010) Shina Caroline Lynn Kamerlin et al.   FEBS LETTERS

Accurate Proton Affinity and Gas-Phase Basicity Values for Molecules Important in Biocatalysis

(2010) Adam Moser et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Neutral Transition Metal Hydrides as Acids in Hydrogen Bonding and Proton Transfer: Media Polarity and Specific Solvation Effects

(2010) Vladislava A. Levina et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Conformations and vibrational spectra of a model tripeptide: change of secondary structure upon micro-solvation

(2010) Hui Zhu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Counteranion-dependent mechanisms of intramolecular proton transfer in aprotic solution

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

Specific ion effects in colloidal and biological systems

(2009) Werner Kunz   CURRENT OPINION IN COLLOID & INTERFACE SCIENCE

OHO Hydrogen Bond Geometries and NMR Chemical Shifts: From Equilibrium Structures to Geometric H/D Isotope Effects, with Applications for Water, Protonated Water, and Compressed Ice

(2009) Hans-Heinrich Limbach et al.   ISRAEL JOURNAL OF CHEMISTRY

Solid-State NMR Studies of Aminocarboxylic Salt Bridges inl-Lysine Modified Cellulose

(2009) Ricardo Manríquez et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Acidity of Sulfonic and Phosphonic Acid-Functionalized SBA-15 under Almost Water-Free Conditions

(2009) D. Mauder et al.   Journal of Physical Chemistry C

What factors determine whether a proton-bound homodimer has a symmetric or an asymmetric hydrogen bond?

(2009) Bun Chan et al.   MOLECULAR PHYSICS

Symmetry of hydrogen bonds in solution

(2009) Charles L. Perrin   PURE AND APPLIED CHEMISTRY

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

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