Benchmark fragment-based 1H, 13C, 15N and 17O chemical shift predictions in molecular crystals

Modeling Polymorphic Molecular Crystals with Electronic Structure Theory

(2016) Gregory J. O. Beran   CHEMICAL REVIEWS

Temperature Dependence of NMR Parameters Calculated from Path Integral Molecular Dynamics Simulations

(2016) Martin Dračínský et al.   Journal of Chemical Theory and Computation

Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy

(2016) Yonaton N. Heit et al.   Chemical Science

How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?

(2016) Yonaton N. Heit et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Solution-State 17 O Quadrupole Central-Transition NMR Spectroscopy in the Active Site of Tryptophan Synthase

(2015) Robert P. Young et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules

(2015) Krishnan Raghavachari et al.   CHEMICAL REVIEWS

Energy-Based Molecular Fragmentation Methods

(2015) Michael A. Collins et al.   CHEMICAL REVIEWS

Fragment-based 13C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods

(2015) Joshua D. Hartman et al.   JOURNAL OF CHEMICAL PHYSICS

Critical Analysis of Cluster Models and Exchange-Correlation Functionals for Calculating Magnetic Shielding in Molecular Solids

(2015) Sean T. Holmes et al.   Journal of Chemical Theory and Computation

Toward Relatively General and Accurate Quantum Chemical Predictions of Solid-State 17O NMR Chemical Shifts in Various Biologically Relevant Oxygen-Containing Compounds

(2015) Amber Rorick et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Calculating nuclear magnetic resonance shieldings using systematic molecular fragmentation by annihilation

(2015) David M. Reid et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Diazole-based powdered cocrystal featuring a helical hydrogen-bonded network: Structure determination from PXRD, solid-state NMR and computer modeling

(2015) Mariana Sardo et al.   SOLID STATE NUCLEAR MAGNETIC RESONANCE

Solid-state NMR studies of nucleic acid components

(2015) Martin Dračínský et al.   RSC Advances

Understanding Molecular Crystals with Dispersion-Inclusive Density Functional Theory: Pairwise Corrections and Beyond

(2014) Leeor Kronik et al.   ACCOUNTS OF CHEMICAL RESEARCH

Density functional investigation of intermolecular effects on 13C NMR chemical-shielding tensors modeled with molecular clusters

(2014) Sean T. Holmes et al.   JOURNAL OF CHEMICAL PHYSICS

Fragment-Based Electronic Structure Approach for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals

(2014) Joshua D. Hartman et al.   Journal of Chemical Theory and Computation

NMR Crystallography of Enzyme Active Sites: Probing Chemically Detailed, Three-Dimensional Structure in Tryptophan Synthase

(2013) Leonard J. Mueller et al.   ACCOUNTS OF CHEMICAL RESEARCH

Establishing Accurate High-Resolution Crystal Structures in the Absence of Diffraction Data and Single Crystals—An NMR Approach

(2013) Keyton Kalakewich et al.   CRYSTAL GROWTH & DESIGN

A molecular dynamics study of the effects of fast molecular motions on solid-state NMR parameters

(2013) Martin Dračínský et al.   CRYSTENGCOMM

Benchmarking density-functional theory calculations of NMR shielding constants and spin–rotation constants using accurate coupled-cluster calculations

(2013) Andrew M. Teale et al.   JOURNAL OF CHEMICAL PHYSICS

Solid-State 17O NMR of Pharmaceutical Compounds: Salicylic Acid and Aspirin

(2013) Xianqi Kong et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Strong Intermolecular Ring Current Influence on 1H Chemical Shifts in Two Crystalline Forms of Naproxen: a Combined Solid-State NMR and DFT Study

(2013) Elisa Carignani et al.   Journal of Physical Chemistry C

Ab initio NMR chemical-shift calculations based on the combined fragmentation method

(2013) Hwee-Jia Tan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Augmented Gaussian basis sets for the elements K, Sc–Kr, Rb, and Y–Xe: Application in HF, MP2, and DFT calculations of molecular electric properties

(2013) L.S.C. Martins et al.   Computational and Theoretical Chemistry

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

Probing intermolecular interactions and nitrogen protonation in pharmaceuticals by novel 15N-edited and 2D 14N-1H solid-state NMR

(2012) Andrew S. Tatton et al.   CRYSTENGCOMM

A benchmark for non-covalent interactions in solids

(2012) A. Otero-de-la-Roza et al.   JOURNAL OF CHEMICAL PHYSICS

Toward the Quantum Chemical Calculation of NMR Chemical Shifts of Proteins. 3. Conformational Sampling and Explicit Solvents Model

(2012) Thomas E. Exner et al.   Journal of Chemical Theory and Computation

NMR crystallography — Three polymorphs of phenobarbital

(2011) Anuji Abraham et al.   CANADIAN JOURNAL OF CHEMISTRY

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

(2011) Mark S. Gordon et al.   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

Probing Intermolecular Crystal Packing in γ-Indomethacin by High-Resolution1H Solid-State NMR Spectroscopy

(2011) Jonathan P. Bradley et al.   CRYSTAL GROWTH & DESIGN

Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization

(2011) Shuhao Wen et al.   Journal of Chemical Theory and Computation

Solid-state photochemical and photomechanical properties of molecular crystal nanorods composed of anthracene ester derivatives

(2011) Lingyan Zhu et al.   JOURNAL OF MATERIALS CHEMISTRY

Ultra-high resolution 17O solid-state NMR spectroscopy of biomolecules: A comprehensive spectral analysis of monosodium L-glutamate·monohydrate

(2011) Alan Wong et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations

(2010) Jacco van de Streek et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Fragment-Molecular-Orbital-Method-Basedab InitioNMR Chemical-Shift Calculations for Large Molecular Systems

(2010) Qi Gao et al.   Journal of Chemical Theory and Computation

Predicting Organic Crystal Lattice Energies with Chemical Accuracy

(2010) Gregory J. O. Beran et al.   Journal of Physical Chemistry Letters

Solid-State17O NMR and Computational Studies ofC-Nitrosoarene Compounds

(2010) Gang Wu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Time Averaging of NMR Chemical Shifts in the MLF Peptide in the Solid State

(2010) Itzam De Gortari et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution1H Solid-State NMR Spectroscopy

(2010) Elodie Salager et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Interaction Tensors and Local Dynamics in Common Structural Motifs of Nitrogen: A Solid-State14N NMR and DFT Study

(2010) Luke A. O’Dell et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computation and NMR crystallography of terbutaline sulfate

(2010) Robin K. Harris et al.   MAGNETIC RESONANCE IN CHEMISTRY

Quantum-chemical simulation of solid-state NMR spectra: the example of a molecular tweezer host–guest complex

(2010) Jan Zienau et al.   MOLECULAR PHYSICS

Density fitted, local Hartree–Fock treatment of NMR chemical shifts using London atomic orbitals

(2010) Stefan Loibl et al.   MOLECULAR PHYSICS

A study into the effect of subtle structural details and disorder on the terahertz spectrum of crystalline benzoic acid

(2010) Ruoyu Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Calculation of NMR chemical shifts in organic solids: Accounting for motional effects

(2009) Jean-Nicolas Dumez et al.   JOURNAL OF CHEMICAL PHYSICS

Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields

(2009) Gregory J. O. Beran   JOURNAL OF CHEMICAL PHYSICS

Solid-state 17O NMR as a sensitive probe of keto and gem-diol forms of α-keto acid derivatives

(2009) Jianfeng Zhu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantifying Weak Hydrogen Bonding in Uracil and 4-Cyano-4‘-ethynylbiphenyl:  A Combined Computational and Experimental Investigation of NMR Chemical Shifts in the Solid State

(2008) Anne-Christine Uldry et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Further conventions for NMR shielding and chemical shifts (IUPAC Recommendations 2008)

(2008) Robin K. Harris et al.   PURE AND APPLIED CHEMISTRY

Further conventions for NMR shielding and chemical shifts IUPAC recommendations 2008

(2008) Robin K. Harris et al.   SOLID STATE NUCLEAR MAGNETIC RESONANCE

B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals

(2007) Bartolomeo Civalleri et al.   CRYSTENGCOMM