Computational pharmaceutical materials science

por van de Streek, Jacco
Publicado 2014

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

por van de Streek, Jacco
Publicado 2015

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

por van de Streek, Jacco, Neumann, Marcus A.
Publicado 2010

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

por van de Streek, Jacco, Neumann, Marcus A.
Publicado 2014

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

por Li, Xiaozhou, Neumann, Marcus A., van de Streek, Jacco
Publicado 2017

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

por Li, Xiaozhou, Tapmeyer, Lukas, Bolte, Michael, van de Streek, Jacco
Publicado 2016

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

por van de Streek, Jacco, Alig, Edith, Parsons, Simon, Vella-Zarb, Liana
Publicado 2019

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

por Bekö, Sándor L., Alig, Edith, Schmidt, Martin U., van de Streek, Jacco
Publicado 2013

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 sol...

por Li, Xiaozhou, Bond, Andrew D., Johansson, Kristoffer E., Van de Streek, Jacco
Publicado 2014

Crystal structure from X-ray powder diffraction data, DFT-D calculation, Hirshfeld surface analysis, and energy frameworks of (RS)-trichlorme­thia­zide

por Toro, Robert A., Dugarte-Dugarte, Analio, van de Streek, Jacco, Henao, José Antonio, Delgado, José Miguel, Díaz de Delgado, Graciela
Publicado 2022

Predicting crystal form stability under real-world conditions

por Firaha, Dzmitry, Liu, Yifei Michelle, van de Streek, Jacco, Sasikumar, Kiran, Dietrich, Hanno, Helfferich, Julian, Aerts, Luc, Braun, Doris E., Broo, Anders, DiPasquale, Antonio G., Lee, Alfred Y., Le Meur, Sarah, Nilsson Lill, Sten O., Lunsmann, Walter J., Mattei, Alessandra, Muglia, Pierandrea, Putra, Okky Dwichandra, Raoui, Mohamed, Reutzel-Edens, Susan M., Rome, Sandrine, Sheikh, Ahmad Y., Tkatchenko, Alexandre, Woollam, Grahame R., Neumann, Marcus A.
Publicado 2023

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

por Bardwell, David A., Adjiman, Claire S., Arnautova, Yelena A., Bartashevich, Ekaterina, Boerrigter, Stephan X. M., Braun, Doris E., Cruz-Cabeza, Aurora J., Day, Graeme M., Della Valle, Raffaele G., Desiraju, Gautam R., van Eijck, Bouke P., Facelli, Julio C., Ferraro, Marta B., Grillo, Damian, Habgood, Matthew, Hofmann, Detlef W. M., Hofmann, Fridolin, Jose, K. V. Jovan, Karamertzanis, Panagiotis G., Kazantsev, Andrei V., Kendrick, John, Kuleshova, Liudmila N., Leusen, Frank J. J., Maleev, Andrey V., Misquitta, Alston J., Mohamed, Sharmarke, Needs, Richard J., Neumann, Marcus A., Nikylov, Denis, Orendt, Anita M., Pal, Rumpa, Pantelides, Constantinos C., Pickard, Chris J., Price, Louise S., Price, Sarah L., Scheraga, Harold A., van de Streek, Jacco, Thakur, Tejender S., Tiwari, Siddharth, Venuti, Elisabetta, Zhitkov, Ilia K.
Publicado 2011