Literature DB >> 23681762

Many-body dispersion interactions in molecular crystal polymorphism.

Noa Marom1, Robert A DiStasio, Viktor Atalla, Sergey Levchenko, Anthony M Reilly, James R Chelikowsky, Leslie Leiserowitz, Alexandre Tkatchenko.   

Abstract

Year:  2013        PMID: 23681762     DOI: 10.1002/anie.201301938

Source DB:  PubMed          Journal:  Angew Chem Int Ed Engl        ISSN: 1433-7851            Impact factor:   15.336


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  12 in total

1.  Crystal Structure Prediction from First Principles: The Crystal Structures of Glycine.

Authors:  Albert M Lund; Gabriel I Pagola; Anita M Orendt; Marta B Ferraro; Julio C Facelli
Journal:  Chem Phys Lett       Date:  2015-04-17       Impact factor: 2.328

2.  Polarizable Water Potential Derived from a Model Electron Density.

Authors:  Joshua A Rackers; Roseane R Silva; Zhi Wang; Jay W Ponder
Journal:  J Chem Theory Comput       Date:  2021-10-26       Impact factor: 6.006

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

Authors:  M A Neumann; J van de Streek; F P A Fabbiani; P Hidber; O Grassmann
Journal:  Nat Commun       Date:  2015-07-22       Impact factor: 14.919

4.  Report on the sixth blind test of organic crystal structure prediction methods.

Authors:  Anthony M Reilly; Richard I Cooper; Claire S Adjiman; Saswata Bhattacharya; A Daniel Boese; Jan Gerit Brandenburg; Peter J Bygrave; Rita Bylsma; Josh E Campbell; Roberto Car; David H Case; Renu Chadha; Jason C Cole; Katherine Cosburn; Herma M Cuppen; Farren Curtis; Graeme M Day; Robert A DiStasio; Alexander Dzyabchenko; Bouke P van Eijck; Dennis M Elking; Joost A van den Ende; Julio C Facelli; Marta B Ferraro; Laszlo Fusti-Molnar; Christina Anna Gatsiou; Thomas S Gee; René de Gelder; Luca M Ghiringhelli; Hitoshi Goto; Stefan Grimme; Rui Guo; Detlef W M Hofmann; Johannes Hoja; Rebecca K Hylton; Luca Iuzzolino; Wojciech Jankiewicz; Daniël T de Jong; John Kendrick; Niek J J de Klerk; Hsin Yu Ko; Liudmila N Kuleshova; Xiayue Li; Sanjaya Lohani; Frank J J Leusen; Albert M Lund; Jian Lv; Yanming Ma; Noa Marom; Artëm E Masunov; Patrick McCabe; David P McMahon; Hugo Meekes; Michael P Metz; Alston J Misquitta; Sharmarke Mohamed; Bartomeu Monserrat; Richard J Needs; Marcus A Neumann; Jonas Nyman; Shigeaki Obata; Harald Oberhofer; Artem R Oganov; Anita M Orendt; Gabriel I Pagola; Constantinos C Pantelides; Chris J Pickard; Rafal Podeszwa; Louise S Price; Sarah L Price; Angeles Pulido; Murray G Read; Karsten Reuter; Elia Schneider; Christoph Schober; Gregory P Shields; Pawanpreet Singh; Isaac J Sugden; Krzysztof Szalewicz; Christopher R Taylor; Alexandre Tkatchenko; Mark E Tuckerman; Francesca Vacarro; Manolis Vasileiadis; Alvaro Vazquez-Mayagoitia; Leslie Vogt; Yanchao Wang; Rona E Watson; Gilles A de Wijs; Jack Yang; Qiang Zhu; Colin R Groom
Journal:  Acta Crystallogr B Struct Sci Cryst Eng Mater       Date:  2016-08-01

5.  van der Waals dispersion interactions in molecular materials: beyond pairwise additivity.

Authors:  Anthony M Reilly; Alexandre Tkatchenko
Journal:  Chem Sci       Date:  2015-03-30       Impact factor: 9.825

6.  Powder diffraction and crystal structure prediction identify four new coumarin polymorphs.

Authors:  Alexander G Shtukenberg; Qiang Zhu; Damien J Carter; Leslie Vogt; Johannes Hoja; Elia Schneider; Hongxing Song; Boaz Pokroy; Iryna Polishchuk; Alexandre Tkatchenko; Artem R Oganov; Andrew L Rohl; Mark E Tuckerman; Bart Kahr
Journal:  Chem Sci       Date:  2017-05-15       Impact factor: 9.825

7.  Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy.

Authors:  Yonaton N Heit; Kaushik D Nanda; Gregory J O Beran
Journal:  Chem Sci       Date:  2015-09-29       Impact factor: 9.825

8.  Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions.

Authors:  Martin A Blood-Forsythe; Thomas Markovich; Robert A DiStasio; Roberto Car; Alán Aspuru-Guzik
Journal:  Chem Sci       Date:  2015-10-27       Impact factor: 9.825

9.  ζ-Glycine: insight into the mechanism of a polymorphic phase transition.

Authors:  Craig L Bull; Giles Flowitt-Hill; Stefano de Gironcoli; Emine Küçükbenli; Simon Parsons; Cong Huy Pham; Helen Y Playford; Matthew G Tucker
Journal:  IUCrJ       Date:  2017-09-01       Impact factor: 4.769

10.  Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods.

Authors:  Chandler Greenwell; Jessica L McKinley; Peiyu Zhang; Qun Zeng; Guangxu Sun; Bochen Li; Shuhao Wen; Gregory J O Beran
Journal:  Chem Sci       Date:  2020-01-14       Impact factor: 9.825

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