DOI: 10.1016/s1359-0286(98)80054-5. Ab initio prediction of molecular crystal structures

Ab initio prediction of molecular crystal structures

10.1016/s1359-0286(98)80054-5

Crossref journal-article

Elsevier BV

Current Opinion in Solid State and Materials Science (78)

Bibliography

Gdanitz, R. J. (1998). Ab initio prediction of molecular crystal structures. Current Opinion in Solid State and Materials Science, 3(4), 414â418.

Authors 1

Robert J Gdanitz (first)

References 38 Referenced 20

10.1016/S1359-0286(97)80088-5 / Curr Opin Solid State Mater Sci / Crystal engineering: solid state supramolecular synthesis by Desiraju (1997)
10.1016/S1359-0286(96)80065-9 / Curr Opin Solid State Mater Sci / Organic crystals: engineering and design by Gavezotti (1996)
10.1021/ar00046a004 / Acc Chem Res / Are crystal structures predictable? by Gavezzotti (1994)
10.1021/ja00012a034 / J Am Chem Soc / Generation of possible crystal structures for low-polarity organic compounds by Gavezzotti (1991)
10.1016/0009-2614(92)85357-G / Chem Phys Lett / Prediction of molecular crystal structures by Monte Carlo simulated annealing without reference to diffraction data by Gdanitz (1992)
{'key': '10.1016/S1359-0286(98)80054-5_BIB6', 'first-page': '61', 'article-title': 'Energetic aspects of crystal packing: experiment and computer simulations', 'author': 'Gavezzotti', 'year': '1997'} / Energetic aspects of crystal packing: experiment and computer simulations by Gavezzotti (1997)
10.1021/ja00154a032 / J Am Chem Soc / Polymorphic forms of organic crystals at room conditions thermodynamic and structural implications by Gavezzotti (1995)
{'key': '10.1016/S1359-0286(98)80054-5_BIB8', 'first-page': '185', 'article-title': 'Ab initio prediction of possible molecular crystal structures', 'author': 'Gdanitz', 'year': '1997'} / Ab initio prediction of possible molecular crystal structures by Gdanitz (1997)
10.1107/S0108768195008895 / Acta Cryst B / Polymorphism of 7-dimethylaminocyclopenta-[c]coumarin: packing analysis and generation of trial crystal structures by Gavezzotti (1996)
10.1016/0022-0248(96)00099-1 / J Crys Growth / Ab initio prediction of polymorphs by Leusen (1996)
10.1039/dt9960002077 / J Chem Soc Dalton Trans / Prediction of crystal structures. Application of the atom-atom potential method to lattice-energy calculations for organometallic compounds. Part 1 by Schmidt (1996)
10.1107/S0108768195006987 / Acta Cryst A / Predicting the crystal structure of organic molecular materials by Chaka (1996)
10.1073/pnas.93.5.1743 / Proc Natl Acad Sci USA / Theoretical prediction of a crystal structure by Wawak (1996)
10.1107/S0108767396014353 / Acta Cryst A / A discrete algorithm for crystal structure prediction of organic molecules by Hofmann (1997)
10.1007/BF00126217 / J Comp Aided Mol Des / LUDI: rule-based automatic design of new substituents for enzyme inhibitor leads by Böhm (1992)
10.1007/BF00126743 / J Comp Aided Mol Des / The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure by Böhm (1994)
10.1007/BF00123667 / J Comp Aided Mol Des / A fast and efficient method to generate biological relevant conformations by Klebe (1994)
10.1107/S0567740879009249 / Acta Cryst B / The Cambridge crystallographic data centre: computer based search, retrieval, analysis and display of information by Allen (1979)
10.1002/jcc.540131002 / J Comp Chem / Ab initio prediction of possible crystal structures for general organic molecules by Karfunkel (1992)
10.1002/(SICI)1096-987X(19980115)19:1<1::AID-JCC1>3.0.CO;2-T / J Comp Chem / Generation of crystal structures of acetic acid and its halogenated analogs by Payne (1998)
10.1063/1.1699114 / J Chem Phys / Equation of state calculations by fast computing machines by Metropolis (1953)
10.1126/science.220.4598.671 / Science / Optimization by simulated annealing by Kirkpatrick (1983)
10.1002/jcc.540140406 / J Comp Chem / Prediction of possible crystal structures for C-, H-, N-, O-, and F-containing organic compounds by Holden (1993)
10.1021/jp9629811 / J Phys Chem A / Predictions of crystal packings for uracil, 6-azouracil and allopurinol: the interplay between hydrogen bonding and close packing by Price (1997)
10.1016/0009-2614(92)85512-9 / Chem Phys Lett / OREMWA prediction of the structure of benzene clusters: transition from subsidiary to global energy minima by Williams (1992)
10.1021/ic960592f / Inorg Chem / Effects of molecular electric potential and anisotropic atomic repulsion in the dichlorine dimer and crystalline chlorine by Williams (1997)
{'key': '10.1016/S1359-0286(98)80054-5_BIB27', 'first-page': '737', 'article-title': 'Reduced bases', 'volume': 'A', 'author': 'de Wolff', 'year': '1988'} / Reduced bases by de Wolff (1988)
10.1107/S0108768193013552 / Acta Cryst B / Method of crystal-structure similarity searching by Dzyabchenko (1994)
10.1002/(SICI)1096-987X(199706)18:8<1036::AID-JCC7>3.0.CO;2-U / J Comp Chem / Fast clustering of equivalent structures in crystal structure prediction by van Eijck (1997)
10.1002/chem.19970030610 / Chem Eur J / The crystal polymorphism of tetrolic acid (CH3CCCOOH): a molecular dynamics study of precursor in solution and a crystal structure generation by Gavezzotti (1997)
10.1107/S0108768194009651 / Acta Cryst B / Attempted prediction of the crystal structures of six monosaccharides by van Eijck (1995)
10.1039/a701436h / Faraday Discuss / Computer simulations of organic solids and their liquid-state precursors by Gavezotti (1997)
10.1021/ja964254p / J Am Chem Soc / Crystal engineering and correspondence between molecular and crystal structures. Are 2- and 3-aminophenols anomalous? by Allen (1997)
10.1039/a702881d / J Chem Soc Dalton Trans / Modification of molecular packing: crystal structures and magnetic properties of monomeric and dimeric difluoropheny-1,2,3,5-dithiadiazolyl radicals by Banister (1997)
10.1039/a604274k / J Chem Soc Perkin Trans / Studies in crystal engineering: crystal packing, topological photodimerization and structure-reactivity correlations in fluoro-substituted styrylcoumarins by Vishnumurthy (1997)
10.1126/science.278.5337.404 / Science / Crystal gazing: structure prediction and polymorphism by Desiraju (1997)
10.1039/a607149j / Chem Commun / Designer crystals: intermolecular interactions, network structures and supramolecular synthons by Desiraju (1997)
10.1107/S0108768197005442 / Acta Cryst B / Distribution of molecular centers in crystallographic unit cells by Motherwell (1997)

Dates

Type	When
Created	23 years, 1 month ago (July 25, 2002, 12:51 p.m.)
Deposited	6 years, 4 months ago (April 25, 2019, 11:20 a.m.)
Indexed	1 month, 1 week ago (July 24, 2025, 7:24 a.m.)
Issued	27 years, 1 month ago (Aug. 1, 1998)
Published	27 years, 1 month ago (Aug. 1, 1998)
Published Print	27 years, 1 month ago (Aug. 1, 1998)

Funders 0

None

BibTeX

@article{Gdanitz_1998, title={Ab initio prediction of molecular crystal structures}, volume={3}, ISSN={1359-0286}, url={http://dx.doi.org/10.1016/s1359-0286(98)80054-5}, DOI={10.1016/s1359-0286(98)80054-5}, number={4}, journal={Current Opinion in Solid State and Materials Science}, publisher={Elsevier BV}, author={Gdanitz, Robert J}, year={1998}, month=aug, pages={414–418} }

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