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

Acta Crystallographica Section B: Structural Science

Volumn 67, Issue 6, 2011, Pages 535-551

  Bardwell, David A ^a   Adjiman, Claire S ^b   Arnautova, Yelena A ^c   Bartashevich, Ekaterina ^d   Boerrigter, Stephan X M ^e   Braun, Doris E ^f   Cruz Cabeza, Aurora J ^a,g,h   Day, Graeme M ^g   Della Valle, Raffaele G ⁱ   Desiraju, Gautam R ^j   Van Eijck, Bouke P ^k   Facelli, Julio C ^l,m   Ferraro, Marta B ⁿ   Grillo, Damian ⁿ   Habgood, Matthew ^f   Hofmann, Detlef W M ^o   Hofmann, Fridolin ^o,p   Jose, K V Jovan ^q   Karamertzanis, Panagiotis G ^b   Kazantsev, Andrei V ^b   Kendrick, John ^r   Kuleshova, Liudmila N ^o   Leusen, Frank J J ^r   Maleev, Andrey V ^s   Misquitta, Alston J ^t   Mohamed, Sharmarke ^f   Needs, Richard J ^t   Neumann, Marcus A ^o   Nikylov, Denis ^d   Orendt, Anita M ^l   Pal, Rumpa ^j   Pantelides, Constantinos C ^b   Pickard, Chris J ^f   Price, Louise S ^f   Price, Sarah L ^f   Scheraga, Harold A ^c   Van De Streek, Jacco ^o   Thakur, Tejender S ^j   Tiwari, Siddharth ^j   Venuti, Elisabetta ⁱ   Zhitkov, Ilia K ^s   more..

^a CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE   (United Kingdom)

^b IMPERIAL COLLEGE LONDON   (United Kingdom)

^c Department of Obstetrics Gynecology   (United States)

^d SOUTH URAL STATE UNIVERSITY   (Russian Federation)

^e Aptuit Inc   (United States)

^f UNIVERSITY COLLEGE LONDON   (United Kingdom)

^g UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^h UNIVERSITY OF AMSTERDAM   (Netherlands)

ⁱ UNIVERSITY OF BOLOGNA   (Italy)

^j INDIAN INSTITUTE OF SCIENCE   (India)

^k UTRECHT UNIVERSITY   (Netherlands)

^l UNIVERSITY OF UTAH   (United States)

^m UNIVERSITY OF UTAH SCHOOL OF MEDICINE   (United States)

ⁿ UNIVERSIDAD DE BUENOS AIRES   (Argentina)

^o FlexCryst ^*  (Germany)

^p UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^q RUHR UNIVERSITY BOCHUM   (Germany)

^r UNIVERSITY OF BRADFORD   (United Kingdom)

^s Vladimir State Humanitarian University   (Russian Federation)

^t Cavendish Laboratory   (United Kingdom)

more..

Author keywords

blind test; crystal structure prediction; polymorph; prediction

Indexed keywords

BLIND TEST; CAMBRIDGE; COLLABORATIVE PROJECTS; COMPLEX ORGANIC COMPOUNDS; CRYSTAL STRUCTURE PREDICTION; CRYSTALLOGRAPHIC DATA; FLEXIBLE MOLECULES; ORGANIC MOLECULES; POLYMORPH; RIGID MOLECULES;

DENSITY FUNCTIONAL THEORY; FORECASTING; HYDRATES; MOLECULES;

CRYSTAL STRUCTURE;

ORGANIC COMPOUND;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; FACTUAL DATABASE; METHODOLOGY; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; DATABASES, FACTUAL; MODELS, MOLECULAR; ORGANIC CHEMICALS;

EID: 81855196010     PISSN: 01087681     EISSN: None     Source Type: Journal    
DOI: 10.1107/S0108768111042868     Document Type: Article

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