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

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

A study of the optical, electrical and structural properties of poly(pyrrole-3,4-dicarboxylic acid)

(2019) Adam Mizera et al.   POLYMER

Local-structure effects on 31P NMR chemical shift tensors in solid state

(2019) Ivan Yu. Chernyshov et al.   JOURNAL OF CHEMICAL PHYSICS

RuBisCO-Inspired CO2 Activation and Transformation by an Iridium(I) Complex

(2018) Jens Langer et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Hydride donating abilities of the tetracoordinated boron hydrides

(2018) Igor E. Golub et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

P═O Moiety as an Ambidextrous Hydrogen Bond Acceptor

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

Geometric isotope effect of deuteration in a hydrogen-bonded host–guest crystal

(2018) Chao Shi et al.   Nature Communications

Comprehensive Insight into the Hydrogen Bonding of Silanes

(2018) Evgenia D. Voronova et al.   Chemistry-An Asian Journal

Mechanistic Insight into Asymmetric Hetero-Michael Addition of α,β-Unsaturated Carboxylic Acids Catalyzed by Multifunctional Thioureas

(2018) Noboru Hayama et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dinuclear CuI and AgI Pyrazolates Supported with Tertiary Phosphines: Synthesis, Structures, and Photophysical Properties

(2018) Aleksei A. Titov et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

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

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

Engineering a pH responsive pore forming protein

(2017) Matic Kisovec et al.   Scientific Reports

Structural and optical properties of the naked and passivated Al5Au5 bimetallic nanoclusters

(2016) Rafael Grande-Aztatzi et al.   JOURNAL OF CHEMICAL PHYSICS

Towards quantifying the role of exact exchange in the prediction hydrogen bond spin-spin coupling constants involving fluorine

(2016) J. San Fabián et al.   JOURNAL OF CHEMICAL PHYSICS

Empirical Valence Bond Simulations of the Hydride-Transfer Step in the Monoamine Oxidase A Catalyzed Metabolism of Noradrenaline

(2016) Matic Poberžnik et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Complexes of carborane acids linked by strong hydrogen bonds: acidity scales

(2016) Sławomir J. Grabowski   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel

(2015) Anežka Křístková et al.   JOURNAL OF CHEMICAL PHYSICS

On the Challenge of Exploring the Evolutionary Trajectory from Phosphotriesterase to Arylesterase Using Computer Simulations

(2015) Ram Prasad Bora et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Matrix-isolation and computational study of the HXeY⋯H2O complexes (Y = Cl, Br, and I)

(2014) Masashi Tsuge et al.   JOURNAL OF CHEMICAL PHYSICS

Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding

(2014) Frank Jensen   Journal of Chemical Theory and Computation

Electron Localization Function Study on the Chemical Bonding in a Real Space for Tetrahedrane, Cubane, Adamantane, and Dodecahedrane and Their Perfluorinated Derivatives and Radical Anions

(2014) Slawomir Berski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Extreme electric fields power catalysis in the active site of ketosteroid isomerase

(2014) Stephen D. Fried et al.   SCIENCE

Tuning of character of the N–O bond in HONO from covalent to protocovalent by different types of intramolecular interactions

(2013) Svitlana V. Shishkina et al.   JOURNAL OF CHEMICAL PHYSICS

Indirect Nuclear 15N–15N Scalar Coupling through a Hydrogen Bond: Dependence on Structural Parameters Studied by Quantum Chemistry Tools

(2013) Anežka Křístková et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

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

A computational study on the ring stretching modes of halogen-substituted pyridine involved in H-bonding

(2011) Li Juan Cao et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Methanol clusters (CH3OH)n, n = 3–6 in external electric fields: Density functional theory approach

(2011) Dhurba Rai et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2011) Andrey A. Gurinov et al.   LANGMUIR

Illumination of the effect of the overlap of lone-pairs on indirect nuclear spin–spin coupling constants

(2011) Olga L. Malkina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The photoinduced isomerization and its implication in the photo-dynamical processes in two simple Schiff bases isolated in solid argon

(2011) Joanna Grzegorzek et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dynamics of Lysine Side-Chain Amino Groups in a Protein Studied by Heteronuclear1H−15N NMR Spectroscopy

(2010) Alexandre Esadze et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

First-principles investigation of isomerization by proton transfer in β-fumaric acid crystal

(2009) P. Dopieralski et al.   JOURNAL OF CHEMICAL PHYSICS

The optimum contraction of basis sets for calculating spin–spin coupling constants

(2009) Frank Jensen   THEORETICAL CHEMISTRY ACCOUNTS

Relationship between calculated NMR data and intermolecular hydrogen bond properties in X-pyridine⋯HF

(2008) Ali Ebrahimi et al.   CHEMICAL PHYSICS

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

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