相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Experimental 13C and 1H Solid-State NMR Response in Weakly Tetrel-Bonded Methyl Groups
Scott A. Southern et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2021)
Charge transfer across C-H•••O hydrogen bonds stabilizes oil droplets in water
Saranya Pullanchery et al.
SCIENCE (2021)
Weak Intermolecular CH•••N Hydrogen Bonding: Determination of 13CH-15N Hydrogen-Bond Mediated J Couplings by Solid-State NMR Spectroscopy and First-Principles Calculations
Amy L. Webber et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2020)
Chemical Shift Tensors of Cimetidine Form A Modeled with Density Functional Theory Calculations: Implications for NMR Crystallography
Sean T. Holmes et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2020)
Fast and Accurate Uncertainty Estimation in Chemical Machine Learning
Felix Musil et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Refining Crystal Structures with Quadrupolar NMR and Dispersion-Corrected Density Functional Theory
Sean T. Holmes et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
Chemical shifts in molecular solids by machine learning
Federico M. Paruzzo et al.
NATURE COMMUNICATIONS (2018)
Visualising crystal packing interactions in solid-state NMR: Concepts and applications
Miri Zilka et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Investigation of an Amide-Pseudo Amide Hydrogen Bonding Motif within a Series of Theophylline:Amide Cocrystals
Mark D. Eddleston et al.
CRYSTAL GROWTH & DESIGN (2016)
Testing the limits of NMR crystallography: the case of caffeine-citric acid hydrate
Hannah E. Kerr et al.
CRYSTENGCOMM (2016)
Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython
Simone Sturniolo et al.
SOLID STATE NUCLEAR MAGNETIC RESONANCE (2016)
Polymorphs of Theophylline Characterized by DNP Enhanced Solid-State NMR
Arthur C. Pinon et al.
MOLECULAR PHARMACEUTICS (2015)
Hydrogen bond synthon competition in the stabilization of theophylline cocrystals
Bipul Sarma et al.
CRYSTENGCOMM (2014)
Structure determination of the theophylline-nicotinamide cocrystal: a combined powder XRD, 1D solid-state NMR, and theoretical calculation study
Ping Li et al.
CRYSTENGCOMM (2014)
Correlation between 13C chemical shifts and the halogen bonding environment in a series of solid para-diiodotetrafluorobenzene complexes
Jasmine Viger-Gravel et al.
CRYSTENGCOMM (2013)
Intermolecular Interactions in Crystalline Theobromine as Reflected in Electron Deformation Density and 13C NMR Chemical Shift Tensors
Katerina Bouzkova et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy
Maria Baias et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
New Insights into an Old Molecule: Interaction Energies of Theophylline Crystal Forms
Katharina Fucke et al.
CRYSTAL GROWTH & DESIGN (2012)
Co-crystals of caffeine with substituted nitroanilines and nitrobenzoic acids: Structure-mechanical property and thermal studies
Soumyajit Ghosh et al.
CRYSTENGCOMM (2012)
Cocrystals of nutraceutical p-coumaric acid with caffeine and theophylline: polymorphism and solid-state stability explored in detail using their crystal graphs
Nate Schultheiss et al.
CRYSTENGCOMM (2011)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Direct Detection of (3h)J(NC ') Hydrogen-Bond Scalar Couplings in Proteins by Solid-State NMR Spectroscopy
Paul Schanda et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)
Identification of Spectroscopic Patterns of CH•••O H-Bonds in Proteins
Steve Scheiner
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions
Erik R. McNellis et al.
PHYSICAL REVIEW B (2009)
Spectroscopic and Structural Signature of the CH-O Hydrogen Bond
Steve Scheiner et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
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
Anne-Christine Uldry et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
The structure of two anhydrous polymorphs of caffeine from single-crystal diffraction and ultrahigh-field solid-state 13C NMR spectroscopy
Gary D. Enright et al.
CRYSTAL GROWTH & DESIGN (2007)
Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials
Jonathan R. Yates et al.
PHYSICAL REVIEW B (2007)
EFG Shield - A program for parsing and summarizing the results of electric field gradient and nuclear magnetic shielding tensor calculations
Samyuktha Adiga et al.
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE (2007)
Screening for pharmaceutical cocrystal hydrates via neat and liquid-assisted grinding
Shyam Karki et al.
MOLECULAR PHARMACEUTICS (2007)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Achieving polymorphic and stoichiometric diversity in cocrystal formation: Importance of solid-state grinding, powder X-ray structure determination, and seeding
AV Trask et al.
CRYSTAL GROWTH & DESIGN (2005)
Phosphine-substrate recognition through the C-H•••O hydrogen bond:: Application to the asymmetric Pauson-Khand reaction
J Solà et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
An investigation of weak CH•••O hydrogen bonds in maltose anomers by a combination of calculation and experimental solid-state NMR spectroscopy
JR Yates et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Pharmaceutical cocrystallization: Engineering a remedy for caffeine hydration
AV Trask et al.
CRYSTAL GROWTH & DESIGN (2005)
First principles methods using CASTEP
SJ Clark et al.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE (2005)
Direct observation of Cα-Hα•••O=C hydrogen bonds in proteins by interresidue h3JCαC′ scalar couplings
F Cordier et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)
All-electron magnetic response with pseudopotentials: NMR chemical shifts
CJ Pickard et al.
PHYSICAL REVIEW B (2001)
Unusual 1H NMR chemical shifts support (His) Cε1-H••• O=C H-bond:: Proposal for reaction-driven ring flip mechanism in serine protease catalysis
EL Ash et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2000)
分享论文
