Modeling of the Response of Hydrogen Bond Properties on an External Electric Field: Geometry, NMR Chemical Shift, Spin-Spin Scalar Coupling

Estimations of FH ···X hydrogen bond energies from IR intensities: Iogansen's rule revisited

(2021) Elena Yu. Tupikina et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Coexistence of Intra- and Intermolecular Hydrogen Bonds: Salicylic Acid and Salicylamide and Their Thiol Counterparts

(2021) Samira Gholami et al.   JOURNAL OF PHYSICAL CHEMISTRY A

1,3,5-Triaza-7-Phosphaadamantane (PTA) as a 31P NMR Probe for Organometallic Transition Metal Complexes in Solution

(2021) Ilya G. Shenderovich   MOLECULES

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

(2021) Ilya G. Shenderovich et al.   MOLECULES

Self-Assembly of Hydrogen-Bonded Cage Tetramers of Phosphonic Acid

(2021) Ivan S. Giba et al.   Symmetry-Basel

Two Faces of Water in the Formation and Stabilization of Multicomponent Crystals of Zwitterionic Drug-Like Compounds

(2021) Artem O. Surov et al.   Symmetry-Basel

A Spectroscopic Overview of Intramolecular Hydrogen Bonds of NH…O,S,N Type

(2021) Poul Erik Hansen   MOLECULES

Cooperation/Competition between Halogen Bonds and Hydrogen Bonds in Complexes of 2,6-Diaminopyridines and X-CY3 (X = Cl, Br; Y = H, F)

(2021) Barbara Bankiewicz et al.   Symmetry-Basel

Actual Symmetry of Symmetric Molecular Adducts in the Gas Phase, Solution and in the Solid State

(2021) Ilya G. Shenderovich   Symmetry-Basel

Structure-Property Relationship in Selected Naphtho- and Anthra-Quinone Derivatives on the Basis of Density Functional Theory and Car–Parrinello Molecular Dynamics

(2021) Beata Kizior et al.   Symmetry-Basel

The advanced treatment of hydrogen bonding in quantum crystallography

(2021) Lorraine A. Malaspina et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

NMR Properties of the Cyanide Anion, a Quasisymmetric Two-Faced Hydrogen Bonding Acceptor

(2021) Ilya G. Shenderovich et al.   Symmetry-Basel

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

(2020) Ilya G. Shenderovich et al.   MOLECULES

Hydrogen Bonds with BF4− Anion as a Proton Acceptor

(2020) Sławomir J. Grabowski   Crystals

Not Only Hydrogen Bonds: Other Noncovalent Interactions

(2020) Ibon Alkorta et al.   Crystals

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

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

Intramolecular Hydrogen Bond Energy and Its Decomposition—O–H∙∙∙O Interactions

(2020) Sławomir J. Grabowski   Crystals

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

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

Correlations of NHN hydrogen bond energy with geometry and 1H NMR chemical shift difference of NH protons for aniline complexes

(2019) E. Yu. Tupikina et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

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

Theoretical analysis and modeling of the electrostatic responses of the vibrational and NMR spectroscopic properties of the cyanide anion

(2019) Hajime Torii   JOURNAL OF MOLECULAR LIQUIDS

Theoretical studies of conformational analysis and intramolecular dynamic phenomena

(2019) Ibon Alkorta et al.   STRUCTURAL CHEMISTRY

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

On the Use of Popular Basis Sets: Impact of the Intramolecular Basis Set Superposition Error

(2019) Ángel Vidal Vidal et al.   MOLECULES

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

(2018) Justyna Dominikowska et al.   CHEMPHYSCHEM

Water-Soluble Ruthenium(II) Carbonyls with 1,3,5-Triaza-7-phosphoadamantane

(2018) Federica Battistin et al.   INORGANIC CHEMISTRY

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

P═O Moiety as an Ambidextrous Hydrogen Bond Acceptor

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

Di(hydroperoxy)cycloalkanes Stabilized via Hydrogen Bonding by Phosphine Oxides: Safe and Efficient Baeyer–Villiger Oxidants

(2018) Shin Hye Ahn et al.   ACS Sustainable Chemistry & Engineering

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

An insightful approach for understanding solvatochromic reversal

(2016) Vinicius Manzoni et al.   CHEMICAL PHYSICS LETTERS

Neutral 1,3,5-Triaza-7-phosphaadamantane-Ruthenium(II) Complexes as Precursors for the Preparation of Highly Water-Soluble Derivatives

(2016) Federica Battistin et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Hydrogen atoms can be located accurately and precisely by x-ray crystallography

(2016) M. Woinska et al.   Science Advances

Conformational state of β-hydroxynaphthylamides: Barriers for the rotation of the amide group around CN bond and dynamics of the morpholine ring

(2015) Tomasz Kozlecki et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

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

C vs N: Which End of the Cyanide Anion Is a Better Hydrogen Bond Acceptor?

(2014) Raghunath O. Ramabhadran et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hirshfeld atom refinement

(2014) Silvia C. Capelli et al.   IUCrJ

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

Experimental and theoretical study of the intramolecular C-H···N and C-H···S hydrogen bonding effects in the1H and13C NMR spectra of the 2-(alkylsulfanyl)-5-amino-1-vinylpyrroles: a particular state of amine nitrogen

(2013) Andrei V. Afonin et al.   MAGNETIC RESONANCE IN CHEMISTRY

H/D Isotope Effects in Hydrogen Bonded Systems

(2013) Lucjan Sobczyk et al.   MOLECULES

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

Perspective: Relativistic effects

(2012) Jochen Autschbach   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

Difference between 1H NMR signals of primary amide protons as a simple spectral index of the amide intramolecular hydrogen bond strength

(2011) Nikolay Yu. Gorobets et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

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

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

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

H/D isotope effects on NMR chemical shifts of nuclei involved in a hydrogen bridge of hydrogen isocyanide complexes with fluoride anion

(2009) Nikolai S. Golubev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2009) Frank Jensen   THEORETICAL CHEMISTRY ACCOUNTS

H-Bonded Complexes of Aniline with HF/F−and Anilide with HF in Terms of Symmetry-Adapted Perturbation, Atoms in Molecules, and Natural Bond Orbitals Theories

(2008) Halina Szatyłowicz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Competition of Hydrogen Bonds and Halogen Bonds in Complexes of Hypohalous Acids with Nitrogenated Bases

(2008) Ibon Alkorta et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structural aspects of the intermolecular hydrogen bond strength: H-bonded complexes of aniline, phenol and pyridine derivatives

(2008) Halina Szatyłowicz   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

A review with comprehensive data on experimental indirect scalar NMR spin–spin coupling constants across hydrogen bonds

(2008) Ibon Alkorta et al.   MAGNETIC RESONANCE IN CHEMISTRY

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

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