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。Solid-State Structural Properties of Alloxazine Determined from Powder XRD Data in Conjunction with DFT-D Calculations and Solid-State NMR Spectroscopy: Unraveling the Tautomeric Identity and Pathways for Tautomeric Interconversion
Christopher J. H. Smalley et al.
CRYSTAL GROWTH & DESIGN (2022)
Direct-Space Structure Determination of Covalent Organic Frameworks from 3D Electron Diffraction Data
Tu Sun et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)
Structure prediction of crystals, surfaces and nanoparticles
Scott M. Woodley et al.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2020)
Structural analysis of metastable pharmaceutical loratadine form II, by 3D electron diffraction and DFT plus D energy minimisation
Grahame R. Woollam et al.
CRYSTENGCOMM (2020)
Structural elucidation of microcrystalline MOFs from powder X-ray diffraction
Javier Marti-Rujas
DALTON TRANSACTIONS (2020)
Manometric real-time studies of the mechanochemical synthesis of zeolitic imidazolate frameworks
Ivana Brekalo et al.
CHEMICAL SCIENCE (2020)
Electron diffraction determines molecular absolute configuration in a pharmaceutical nanocrystal
Petr Brazda et al.
SCIENCE (2019)
Structure prediction drives materials discovery
Artem R. Oganov et al.
NATURE REVIEWS MATERIALS (2019)
3D Electron Diffraction: The Nanocrystallography Revolution
Mauro Gemmi et al.
ACS CENTRAL SCIENCE (2019)
Polymorphism of l-Tryptophan
Okba Al Rahal et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)
Reliable and practical computational description of molecular crystal polymorphs
Johannes Hoja et al.
SCIENCE ADVANCES (2019)
Improving Confidence in Crystal Structure Solutions Using NMR Crystallography: The Case of beta-Piroxicam
Andrew S. Tatton et al.
CRYSTAL GROWTH & DESIGN (2018)
Can we predict the structure and stability of molecular crystals under increased pressure? First-principles study of glycine phase transitions
Lukasz Szeleszczuk et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2018)
On the quality of the continuous rotation electron diffraction data for accurate atomic structure determination of inorganic compounds
Yunchen Wang et al.
JOURNAL OF APPLIED CRYSTALLOGRAPHY (2018)
Rapid Structure Determination of Microcrystalline Molecular Compounds Using Electron Diffraction
Tim Gruene et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2018)
High-throughput continuous rotation electron diffraction data acquisition via software automation
Magdalena Ola Cichocka et al.
JOURNAL OF APPLIED CRYSTALLOGRAPHY (2018)
Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data
Miri Zilka et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Hydrogen positions in single nanocrystals revealed by electron diffraction
L. Palatinus et al.
SCIENCE (2017)
Determination of a complex crystal structure in the absence of single crystals: analysis of powder X-ray diffraction data, guided by solid-state NMR and periodic DFT calculations, reveals a new 2′-deoxyguanosine structural motif
Colan E. Hughes et al.
CHEMICAL SCIENCE (2017)
Powder diffraction and crystal structure prediction identify four new coumarin polymorphs
Alexander G. Shtukenberg et al.
CHEMICAL SCIENCE (2017)
Combining solid-state NMR spectroscopy with first-principles calculations - a guide to NMR crystallography
Sharon E. Ashbrook et al.
CHEMICAL COMMUNICATIONS (2016)
Combining the Advantages of Powder X-ray Diffraction and NMR Crystallography in Structure Determination of the Pharmaceutical Material Cimetidine Hydrochloride
Abigail E. Watts et al.
CRYSTAL GROWTH & DESIGN (2016)
Crystal structure and tautomerism of Pigment Yellow 138 determined by X-ray powder diffraction and solid-state NMR
Silke D. Gumbert et al.
DYES AND PIGMENTS (2016)
L-Lysine: Exploiting Powder X-ray Diffraction to Complete the Set of Crystal Structures of the 20 Directly Encoded Proteinogenic Amino Acids
P. Andrew Williams et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)
Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework
Sergey V. Levchenko et al.
COMPUTER PHYSICS COMMUNICATIONS (2015)
Diazole-based powdered cocrystal featuring a helical hydrogen-bonded network: Structure determination from PXRD, solid-state NMR and computer modeling
Mariana Sardo et al.
SOLID STATE NUCLEAR MAGNETIC RESONANCE (2015)
An NMR crystallography study of the hemihydrate of 2′, 3′-O-isopropylidineguanosine
G. N. Manjunatha Reddy et al.
SOLID STATE NUCLEAR MAGNETIC RESONANCE (2015)
Structure refinement using precession electron diffraction tomography and dynamical diffraction: tests on experimental data
Lukas Palatinus et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2015)
Crystal structure refinement with SHELXL
George M. Sheldrick
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY (2015)
Precession electron diffraction - a topical review
Paul A. Midgley et al.
IUCRJ (2015)
Three-dimensional electron diffraction as a complementary technique to powder X-ray diffraction for phase identification and structure solution of powders
Yifeng Yun et al.
IUCRJ (2015)
Predicting crystal structures of organic compounds
Sarah L. Price
CHEMICAL SOCIETY REVIEWS (2014)
Long-range correlation energy calculated from coupled atomic response functions
Alberto Ambrosetti et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
An Adaptable and Dynamically Porous Organic Salt Traps Unique Tetrahalide Dianions
Javier Marti-Rujas et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2013)
Three-dimensional rotation electron diffraction: software RED for automated data collection and data processing
Wei Wan et al.
JOURNAL OF APPLIED CRYSTALLOGRAPHY (2013)
Exploiting the Synergy of Powder X-ray Diffraction and Solid-State NMR Spectroscopy in Structure Determination of Organic Molecular Solids
Dmytro V. Dudenko et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Single-crystal investigation of L-tryptophan with Z′=16
Carl Henrik Gorbitz et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2012)
The crystal structure of L-arginine
Emilie Courvoisier et al.
CHEMICAL COMMUNICATIONS (2012)
First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist's Point of View
Christian Bonhomme et al.
CHEMICAL REVIEWS (2012)
Efficient, Scalable, and Solvent-free Mechanochemical Synthesis of the OLED Material Alq3 (q=8-Hydroxyquinolinate)
Xiaohe Ma et al.
CRYSTAL GROWTH & DESIGN (2012)
Discovery of a New System Exhibiting Abundant Polymorphism: m-Aminobenzoic Acid
P. Andrew Williams et al.
CRYSTAL GROWTH & DESIGN (2012)
Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
Xinguo Ren et al.
NEW JOURNAL OF PHYSICS (2012)
The PAW/GIPAW approach for computing NMR parameters: A new dimension added to NMR study of solids
Thibault Charpentier
SOLID STATE NUCLEAR MAGNETIC RESONANCE (2011)
Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations
Jacco van de Streek et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE (2010)
Integration, scaling, space-group assignment and post-refinement
Wolfgang Kabsch
ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY (2010)
Computed Crystal Energy Landscapes for Understanding and Predicting Organic Crystal Structures and Polymorphism
Sarah (Sally) L. Price
ACCOUNTS OF CHEMICAL RESEARCH (2009)
Structure and conformational analysis of a bidentate pro-ligand, C21H34N2S2, from powder synchrotron diffraction data and solid-state DFTB calculations
Edward E. Avila et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE (2009)
Ab initio molecular simulations with numeric atom-centered orbitals
Volker Blum et al.
COMPUTER PHYSICS COMMUNICATIONS (2009)
Structure determination from powder data: Mogul and CASTEP
A. J. Florence et al.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE (2009)
Solvent-free crystallizations of amino acids: The effects of the hydrophilicity/hydrophobicity of side-chains
Zhimin Liu et al.
BIOPHYSICAL CHEMISTRY (2008)
Structure of K2TaF7 at 993 K: the combined use of synchrotron powder data and solid-state DFT calculations
Lubomir Smrcok et al.
JOURNAL OF APPLIED CRYSTALLOGRAPHY (2008)
Electron crystallography: imaging and single-crystal diffraction from powders
Xiaodong Zou et al.
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES (2008)
Structure determination from powder diffraction data
W. I. F. David et al.
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES (2008)
Crystal structure solution of organic compounds from X-ray powder diffraction data
Hirohito Tsue et al.
JOURNAL OF SYNTHETIC ORGANIC CHEMISTRY JAPAN (2007)
Chemical shift computations on a crystallographic basis: some reflections and comments
Robin K. Harris et al.
MAGNETIC RESONANCE IN CHEMISTRY (2007)
Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials
Jonathan R. Yates et al.
PHYSICAL REVIEW B (2007)
Towards automated diffraction tomography:: Part I -: Data acquisition
U. Kolb et al.
ULTRAMICROSCOPY (2007)
High-pressure phases of silane
Chris J. Pickard et al.
PHYSICAL REVIEW LETTERS (2006)
First principles methods using CASTEP
SJ Clark et al.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE (2005)
Challenges in direct-space structure determination from powder diffraction data:: A molecular material with four independent molecules in the asymmetric unit
D Albesa-Jové et al.
CHEMPHYSCHEM (2004)
Retrieval of crystallographically-derived molecular geometry information
IJ Bruno et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2004)
Developments in genetic algorithm techniques for structure solution from powder diffraction data
KDM Harris et al.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE (2004)
All-electron magnetic response with pseudopotentials: NMR chemical shifts
CJ Pickard et al.
PHYSICAL REVIEW B (2001)