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

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

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

Nuclear quantum effects in a HIV/cancer inhibitor: The case of ellipticine

(2016) Subrahmanyam Sappati et al.   JOURNAL OF CHEMICAL PHYSICS

Anticooperativity of FHF hydrogen bonds in clusters of the type F− × (HF)n, RF × (HF)n and XF × (HF)n, R = alkyl and X = H, Br, Cl, F

(2016) S.Yu. Kucherov et al.   JOURNAL OF MOLECULAR STRUCTURE

A Global Analytical Representation of the Potential Energy Surface of the FHF– Anion

(2016) Yann Cornaton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Correlating Nitrile IR Frequencies to Local Electrostatics Quantifies Noncovalent Interactions of Peptides and Proteins

(2016) Pranab Deb et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Analysis of Hydrogen Bonds in Crystals

(2016) Sławomir Grabowski   Crystals

Effect of solvent on proton location and dynamic behavior in short intramolecular hydrogen bonds studied by molecular dynamics simulations and NMR experiments

(2015) Yukie Mori et al.   CHEMICAL PHYSICS

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

Simulating the vibrational spectra of ionic liquid systems: 1-Ethyl-3-methylimidazolium acetate and its mixtures

(2014) Martin Thomas et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational Properties of Hydrogen-Bonded Systems Using the Multireference Generalization to the “On-the-Fly” Electronic Structure within Quantum Wavepacket ab Initio Molecular Dynamics (QWAIMD)

(2014) Junjie Li et al.   Journal of Chemical Theory and Computation

Halogen bond symmetry: the N-X-N bond

(2014) Sebastiaan B. Hakkert et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site

(2014) Lu Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

FHF– Isotopologues: Highly Anharmonic Hydrogen-Bonded Systems with Strong Coriolis Interaction

(2013) Peter Sebald et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effects of Counterion and Solvent on Proton Location and Proton Transfer Dynamics of N–H···N Hydrogen Bond of Monoprotonated 1,8-Bis(dimethylamino)naphthalene

(2013) Yuichi Masuda et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Investigations of the Very Short Hydrogen Bond in the Crystal of Nitromalonamide via Car–Parrinello and Path Integral Molecular Dynamics

(2013) Piotr Durlak et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solvent and H/D Isotope Effects on the Proton Transfer Pathways in Heteroconjugated Hydrogen-Bonded Phenol-Carboxylic Acid Anions Observed by Combined UV–vis and NMR Spectroscopy

(2013) Benjamin Koeppe et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Accurate bond dissociation energies (D0) for FHF−isotopologues

(2013) Christopher Stein et al.   MOLECULAR PHYSICS

Computing vibrational spectra from ab initio molecular dynamics

(2013) Martin Thomas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab Initio Molecular Dynamics Study of the Very Short O–H···O Hydrogen Bonds in the Condensed Phases

(2012) Piotr Durlak et al.   Journal of Chemical Theory and Computation

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 Geometries and Proton Tautomerism of Homoconjugated Anions of Carboxylic Acids Studied via H/D Isotope Effects on 13C NMR Chemical Shifts

(2012) Jing Guo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

IR Spectrum of FHF– and FDF– Revisited Using a Spectral Method in Four Dimensions

(2012) Guillermo Pérez-Hernández et al.   JOURNAL OF PHYSICAL CHEMISTRY A

TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories

(2011) Martin Brehm et al.   Journal of Chemical Information and Modeling

Quantum nature of the hydrogen bond

(2011) X.-Z. Li et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Are Short, Low-Barrier Hydrogen Bonds Unusually Strong?

(2010) Charles L. Perrin   ACCOUNTS OF CHEMICAL RESEARCH

Counteranion-dependent mechanisms of intramolecular proton transfer in aprotic solution

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

Combined NMR and UV/Vis Spectroscopy in the Solution State: Study of the Geometries of Strong OHO Hydrogen Bonds of Phenols with Carboxylic Acids

(2009) Peter M. Tolstoy et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Symmetrization of Cationic Hydrogen Bridges of Protonated Sponges Induced by Solvent and Counteranion Interactions as Revealed by NMR Spectroscopy

(2009) Mariusz Pietrzak et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method

(2009) Valéry Weber et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Property Investigations of anortho-Hydroxy Schiff Base Type Compound with the First-Principle Molecular Dynamics Approach

(2009) Aneta Jezierska-Mazzarello et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Anharmonic vibrational frequencies and vibrationally averaged structures and nuclear magnetic resonance parameters of FHF−

(2008) So Hirata et al.   JOURNAL OF CHEMICAL PHYSICS

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