Hydrogen Atomic Positions of O–H···O Hydrogen Bonds in Solution and in the Solid State: The Synergy of Quantum Chemical Calculations with 1H-NMR Chemical Shifts and X-ray Diffraction Methods

Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

(2016) Sharon E. Ashbrook et al.   CHEMICAL COMMUNICATIONS

Furosemide's one little hydrogen atom: NMR crystallography structure verification of powdered molecular organics

(2016) Cory M. Widdifield et al.   CHEMICAL COMMUNICATIONS

Interpretation of Spectroscopic Markers of Hydrogen Bonds

(2016) Steve Scheiner   CHEMPHYSCHEM

Assessment of the Presence and Strength of H-Bonds by Means of Corrected NMR

(2016) Steve Scheiner   MOLECULES

Determination of Polyphenolic Phytochemicals using Highly Deshielded -OH 1 H-NMR Signals

(2016) Pantelis Charisiadis et al.   PHYTOCHEMICAL ANALYSIS

1H ΝΜR chemical shift assignment, structure and conformational elucidation of hypericin with the use of DFT calculations – The challenge of accurate positions of labile hydrogens

(2016) Michael G. Siskos et al.   TETRAHEDRON

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

Accurate ab initio calculations of O–H⋯O and O–H⋯−O proton chemical shifts: towards elucidation of the nature of the hydrogen bond and prediction of hydrogen bond distances

(2015) Michael G. Siskos et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

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

Can the conformation of flexible hydroxyl groups be constrained by simple NMR crystallography approaches? The case of the quercetin solid forms

(2015) Xenia Filip et al.   SOLID STATE NUCLEAR MAGNETIC RESONANCE

1H NMR spectra of butane-1,4-diol and other 1,4-diols: DFT calculation of shifts and coupling constants

(2014) John S. Lomas   MAGNETIC RESONANCE IN CHEMISTRY

1H-NMR as a Structural and Analytical Tool of Intra- and Intermolecular Hydrogen Bonds of Phenol-Containing Natural Products and Model Compounds

(2014) Pantelis Charisiadis et al.   MOLECULES

Ranking Relative Hydrogen-Bond Strengths in Hydroxybenzoic Acids for Crystal-Engineering Purposes

(2013) Christer B. Aakeröy et al.   CHEMISTRY-A EUROPEAN JOURNAL

NMR crystallography methods to probe complex hydrogen bonding networks: application to structure elucidation of anhydrous quercetin

(2013) Xenia Filip et al.   CRYSTENGCOMM

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

Investigation of solute–solvent interactions in phenol compounds: accurate ab initio calculations of solvent effects on 1H NMR chemical shifts

(2013) Michael G. Siskos et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy

(2013) Maria Baias et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantitative dissection of hydrogen bond-mediated proton transfer in the ketosteroid isomerase active site

(2013) P. A. Sigala et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The nuclear Overhauser effect from a quantitative perspective

(2013) Beat Vögeli   PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY

First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist’s Point of View

(2012) Christian Bonhomme et al.   CHEMICAL REVIEWS

Rapid and Direct Low Micromolar NMR Method for the Simultaneous Detection of Hydrogen Peroxide and Phenolics in Plant Extracts

(2012) Pantelis Charisiadis et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

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

What is a hydrogen bond? Mutually consistent theoretical and experimental criteria for characterizing H-bonding interactions

(2012) Frank Weinhold et al.   MOLECULAR PHYSICS

Hydrogen bonding probes of phenol –OH groups

(2012) Vassiliki G. Kontogianni et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

What Is the Covalency of Hydrogen Bonding?

(2011) Sławomir Janusz Grabowski   CHEMICAL REVIEWS

Computational Prediction of 1H and 13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry

(2011) Michael W. Lodewyk et al.   CHEMICAL REVIEWS

Accurate Hydrogen Positions in Organic Crystals: Assessing a Quantum-Chemical Aide

(2011) Volker L. Deringer et al.   CRYSTAL GROWTH & DESIGN

Unprecedented Ultra-High-Resolution Hydroxy Group1H NMR Spectroscopic Analysis of Plant Extracts

(2011) Pantelis Charisiadis et al.   JOURNAL OF NATURAL PRODUCTS

Isotope-Induced Desymmetrization Can Mimic Isotopic Perturbation of Equilibria. On the Symmetry of Bromonium Ions and Hydrogen Bonds

(2011) Xavier S. Bogle et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reaction Pathways of Proton Transfer in Hydrogen-Bonded Phenol–Carboxylate Complexes Explored by Combined UV–Vis and NMR Spectroscopy

(2011) Benjamin Koeppe et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular Structure of Hydrazoic Acid with Hydrogen-Bonded Tetramers in Nearly Planar Layers

(2011) Jürgen Evers et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Virtual cocrystal screening

(2011) Daniele Musumeci et al.   Chemical Science

Are Short, Low-Barrier Hydrogen Bonds Unusually Strong?

(2010) Charles L. Perrin   ACCOUNTS OF CHEMICAL RESEARCH

Novel determination of the total phenolic content in crude plant extracts by the use of 1H NMR of the –OH spectral region

(2010) A.A. Nerantzaki et al.   ANALYTICA CHIMICA ACTA

A Bond by Any Other Name

(2010) Gautam R. Desiraju   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Exploring the “forgotten”–OH NMR spectral region in natural products

(2010) Pantelis Charisiadis et al.   CHEMICAL COMMUNICATIONS

Above-room-temperature ferroelectricity in a single-component molecular crystal

(2010) Sachio Horiuchi et al.   NATURE

Oxygen-17 NMR spectroscopy: Basic principles and applications (part II)

(2010) Ioannis P. Gerothanassis   PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY

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

NMR chemical shift data and ab initio shielding calculations: emerging tools for protein structure determination

(2009) Frans A. A. Mulder et al.   CHEMICAL SOCIETY REVIEWS

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

The pKBHXDatabase: Toward a Better Understanding of Hydrogen-Bond Basicity for Medicinal Chemists

(2009) Christian Laurence et al.   JOURNAL OF MEDICINAL CHEMISTRY

Hydrogen atom behaviour imaged in a short intramolecular hydrogen bond using the combined approach of X-ray and neutron diffraction

(2009) Lynne H. Thomas et al.   NEW JOURNAL OF CHEMISTRY

Oxygen-17 NMR spectroscopy: Basic principles and applications (Part I)

(2009) Ioannis P. Gerothanassis   PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY

Quantum Mechanical Computations and Spectroscopy: From Small Rigid Molecules in the Gas Phase to Large Flexible Molecules in Solution

(2008) Vincenzo Barone et al.   ACCOUNTS OF CHEMICAL RESEARCH

Predicting Hydrogen-Bond Strengths from Acid−Base Molecular Properties. The pKaSlide Rule: Toward the Solution of a Long-Lasting Problem

(2008) Paola Gilli et al.   ACCOUNTS OF CHEMICAL RESEARCH

Cyanooximes as effective and selective co-crystallizing agents

(2008) Christer B. Aakeröy et al.   CRYSTENGCOMM

Transition from Moderate to Strong Hydrogen Bonds:  Its Identification and Physical Bases in the Case of O−H···O Intramolecular Hydrogen Bonds

(2007) Yitbarek H. Mariam et al.   JOURNAL OF PHYSICAL CHEMISTRY A