Computational pharmaceutical materials science

Por van de Streek, Jacco
Publicado em 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 no Acta Crystallogr B Struct Sci Cryst Eng Mater (2015)

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

Por van de Streek, Jacco, Neumann, Marcus A.
Publicado em 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 no Acta Crystallogr B Struct Sci Cryst Eng Mater (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 no IUCrJ (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 no Chemphyschem (2016)

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 em 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 em 2014

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 em 2011