Lista de obras - Jacco van de Streek - Dominio Público Uruguay

A jumping crystal predicted with molecular dynamics and analysed with TLS refinement against powder diffraction data

artículo científico publicado en 2019

Ab-initio crystal structure analysis and refinement approaches of oligo p-benzamides based on electron diffraction data.

artículo científico publicado en 2012

Amodiaquinium dichloride dihydrate from laboratory powder diffraction data

Co-Crystal Structures of Furosemide:Urea and Carbamazepine:Indomethacin Determined from Powder X-Ray Diffraction Data ⬇️

scholarly article

Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening.

artículo científico publicado en 2015

Complementing high-throughput X-ray powder diffraction data with quantum-chemical calculations: Application to piroxicam form III.

artículo científico publicado en 2012

Crystal structure analysis of a star-shaped triazine compound: a combination of single-crystal three-dimensional electron diffraction and powder X-ray diffraction

artículo científico publicado en 2018

Crystal structure and tautomerism of Pigment Yellow 138 determined by X-ray powder diffraction and solid-state NMR

article by Silke D. Gumbert et al published August 2016 in Dyes and Pigments

Crystallographic and Dynamic Aspects of Solid-State NMR Calibration Compounds: Towards ab Initio NMR Crystallography

artículo científico publicado en 2016

DASH: a program for crystal structure determination from powder diffraction data

article

Different structural destinations: comparing reactions of [CuBr2(3-Brpy)2] crystals with HBr and HCl gas

Dimorphism of the prodrug L-tyrosine ethyl ester: pressure-temperature state diagram and crystal structure of phase II.

artículo científico publicado en 2011

Distinguishing tautomerism in the crystal structure of (Z)-N-(5-ethyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene)-4-methylbenzenesulfonamide using DFT-D calculations and (13)C solid-state NMR.

artículo científico publicado en 2014

Electron diffraction, X-ray powder diffraction and pair-distribution-function analyses to determine the crystal structures of Pigment Yellow 213, C23H21N5O9

article by Martin U Schmidt et al published April 2009 in Acta Crystallographica Section B: Structural Science

GDASH: a grid-enabled program for structure solution from powder diffraction data

H-bonding schemes of di- and tri-p-benzamides assessed by a combination of electron diffraction, X-ray powder diffraction and solid-state NMR

article published in 2010

How many ritonavir cases are there still out there?

artículo científico publicado en 2018

Knowledge-based approaches to crystal design

Ligand flexibility and framework rearrangement in a new family of porous metal-organic frameworks.

artículo científico publicado en 2007

Local structure in the disordered solid solution of cis- and trans-perinones.

artículo científico publicado en 2016

MDASH: a multi-core-enabled program for structure solution from powder diffraction data

article published in 2009

Mechanistic insights into a gas-solid reaction in molecular crystals: the role of hydrogen bonding.

artículo científico publicado en 2010

Mercury CSD 2.0– new features for the visualization and investigation of crystal structures

scholarly article by Clare F. Macrae et al published 8 March 2008 in Journal of Applied Crystallography

On the correlation between hydrogen bonding and melting points in the inositols.

artículo científico publicado en 2013

On the high-temperature phase of barbituric acid

On the influence of thermal motion on the crystal structures and polymorphism of even n-alkanes

artículo científico publicado en 2002

On the irrelevance of electrostatics for the crystal structures and polymorphism of long even n-alkanes

artículo científico publicado en 2002

One hydrogen bond does not a separation make, or does it? Resolution of amines by diacetoneketogulonic acid.

artículo científico publicado en 2015

Polymorphism of Scyllo-Inositol: Joining Crystal Structure Prediction with Experiment to Elucidate the Structures of Two Polymorphs

Progress in crystal structure prediction

artículo científico publicado en 2011

Rational Modification of the Hierarchy of Intermolecular Interactions in Molecular Crystal Structures by Using Tunable Halogen Bonds

artículo científico publicado en 2009

Reinterpretation of the monohydrate of clarithromycin from X-ray powder diffraction data as a trihydrate.

artículo científico publicado en 2012

Reversible extrusion and uptake of HCl molecules by crystalline solids involving coordination bond cleavage and formation

artículo científico publicado en 2006

Reversible gas uptake by a nonporous crystalline solid involving multiple changes in covalent bonding

artículo científico publicado en 2007

Searching the Cambridge Structural Database for polymorphs

artículo científico publicado en 2005

Searching the Cambridge Structural Database for the 'best' representative of each unique polymorph

artículo científico publicado en 2006

Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test

artículo científico publicado en 2009

Structure determination of oxamic acid from laboratory powder X-Ray diffraction data and energy minimization by DFT-D

scholarly article by Analio J. Dugarte-Dugarte et al published February 2019 in Journal of Molecular Structure

Structure determination of seven phases and solvates of Pigment Yellow 183 and Pigment Yellow 191 from X-ray powder and single-crystal data

artículo científico publicado en 2009

Structure of Pigment Yellow 181 dimethylsulfoxide N-methyl-2-pyrrolidone (1:1:1) solvate from XRPD + DFT-D

artículo científico publicado en 2015

Structures of cefradine dihydrate and cefaclor dihydrate from DFT-D calculations

artículo científico publicado en 2013

Structures of six industrial benzimidazolone pigments from laboratory powder diffraction data

artículo científico publicado en 2009

The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine.

artículo científico publicado en 2017

The first crystal structures of industrial laked yellow pigments determined by X-ray powder diffraction

artículo científico publicado en 2009

The thermodynamically stable form of solid barbituric acid: the enol tautomer

artículo científico publicado en 2011

Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test

artículo científico publicado en 2011

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

artículo científico publicado en 2010

Validation of missed space-group symmetry in X-ray powder diffraction structures with dispersion-corrected density functional theory

artículo científico publicado en 2017

Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D).

artículo científico publicado en 2014

Lista de obras de Jacco van de Streek

A jumping crystal predicted with molecular dynamics and analysed with TLS refinement against powder diffraction data

Ab-initio crystal structure analysis and refinement approaches of oligo p-benzamides based on electron diffraction data.

Amodiaquinium dichloride dihydrate from laboratory powder diffraction data

Co-Crystal Structures of Furosemide:Urea and Carbamazepine:Indomethacin Determined from Powder X-Ray Diffraction Data ⬇️

Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening.

Complementing high-throughput X-ray powder diffraction data with quantum-chemical calculations: Application to piroxicam form III.

Crystal structure analysis of a star-shaped triazine compound: a combination of single-crystal three-dimensional electron diffraction and powder X-ray diffraction

Crystal structure and tautomerism of Pigment Yellow 138 determined by X-ray powder diffraction and solid-state NMR

Crystallographic and Dynamic Aspects of Solid-State NMR Calibration Compounds: Towards ab Initio NMR Crystallography

DASH: a program for crystal structure determination from powder diffraction data

Different structural destinations: comparing reactions of [CuBr2(3-Brpy)2] crystals with HBr and HCl gas

Dimorphism of the prodrug L-tyrosine ethyl ester: pressure-temperature state diagram and crystal structure of phase II.

Distinguishing tautomerism in the crystal structure of (Z)-N-(5-ethyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene)-4-methylbenzenesulfonamide using DFT-D calculations and (13)C solid-state NMR.

Electron diffraction, X-ray powder diffraction and pair-distribution-function analyses to determine the crystal structures of Pigment Yellow 213, C23H21N5O9

GDASH: a grid-enabled program for structure solution from powder diffraction data

H-bonding schemes of di- and tri-p-benzamides assessed by a combination of electron diffraction, X-ray powder diffraction and solid-state NMR

How many ritonavir cases are there still out there?

Knowledge-based approaches to crystal design

Ligand flexibility and framework rearrangement in a new family of porous metal-organic frameworks.

Local structure in the disordered solid solution of cis- and trans-perinones.

MDASH: a multi-core-enabled program for structure solution from powder diffraction data

Mechanistic insights into a gas-solid reaction in molecular crystals: the role of hydrogen bonding.

Mercury CSD 2.0– new features for the visualization and investigation of crystal structures

On the correlation between hydrogen bonding and melting points in the inositols.

On the high-temperature phase of barbituric acid

On the influence of thermal motion on the crystal structures and polymorphism of even n-alkanes

On the irrelevance of electrostatics for the crystal structures and polymorphism of long even n-alkanes

One hydrogen bond does not a separation make, or does it? Resolution of amines by diacetoneketogulonic acid.

Polymorphism of Scyllo-Inositol: Joining Crystal Structure Prediction with Experiment to Elucidate the Structures of Two Polymorphs

Progress in crystal structure prediction

Rational Modification of the Hierarchy of Intermolecular Interactions in Molecular Crystal Structures by Using Tunable Halogen Bonds

Reinterpretation of the monohydrate of clarithromycin from X-ray powder diffraction data as a trihydrate.

Reversible extrusion and uptake of HCl molecules by crystalline solids involving coordination bond cleavage and formation

Reversible gas uptake by a nonporous crystalline solid involving multiple changes in covalent bonding

Searching the Cambridge Structural Database for polymorphs

Searching the Cambridge Structural Database for the 'best' representative of each unique polymorph

Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test

Structure determination of oxamic acid from laboratory powder X-Ray diffraction data and energy minimization by DFT-D

Structure determination of seven phases and solvates of Pigment Yellow 183 and Pigment Yellow 191 from X-ray powder and single-crystal data

Structure of Pigment Yellow 181 dimethylsulfoxide N-methyl-2-pyrrolidone (1:1:1) solvate from XRPD + DFT-D

Structures of cefradine dihydrate and cefaclor dihydrate from DFT-D calculations

Structures of six industrial benzimidazolone pigments from laboratory powder diffraction data

The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine.

The first crystal structures of industrial laked yellow pigments determined by X-ray powder diffraction

The thermodynamically stable form of solid barbituric acid: the enol tautomer

Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test

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

Validation of missed space-group symmetry in X-ray powder diffraction structures with dispersion-corrected density functional theory

Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D).