Works matching IS 20525192 AND DT 2016 AND VI 72 AND IP 4
Results: 20
Structure and topology of three-dimensional hydrocarbon polymers.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2016, v. 72, n. 4, p. 634, doi. 10.1107/S2052520616007253
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Report on the sixth blind test of organic crystal structure prediction methods.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2016, v. 72, n. 4, p. 439, doi. 10.1107/S2052520616007447
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Using crystal structure prediction to rationalize the hydration propensities of substituted adamantane hydrochloride salts.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2016, v. 72, n. 4, p. 551, doi. 10.1107/S2052520616006326
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Generation of crystal structures using known crystal structures as analogues.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2016, v. 72, n. 4, p. 530, doi. 10.1107/S2052520616006533
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An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2016, v. 72, n. 4, p. 477, doi. 10.1107/S2052520616007708
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Bond-length distributions for ions bonded to oxygen: alkali and alkaline-earth metals.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2016, v. 72, n. 4, p. 602, doi. 10.1107/S2052520616008507
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An insight into real and average structure from diffuse X-ray scattering - a case study.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2016, v. 72, n. 4, p. 571, doi. 10.1107/S2052520616005552
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Modulated crystal structure of InMo<sub>4</sub>O<sub>6</sub>.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2016, v. 72, n. 4, p. 642, doi. 10.1107/S205252061600874X
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Self-assembly modes of glycyrrhetinic acid esters in view of the crystal packing of related triterpene molecules.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2016, v. 72, n. 4, p. 584, doi. 10.1107/S2052520616008180
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Transferable force field for crystal structure predictions, investigation of performance and exploration of different rescoring strategies using DFT-D methods.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2016, v. 72, n. 4, p. 460, doi. 10.1107/S2052520616006831
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Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2016, v. 72, n. 4, p. 502, doi. 10.1107/S2052520616007885
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Crystal structure prediction of rigid molecules.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2016, v. 72, n. 4, p. 488, doi. 10.1107/S2052520616010118
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How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2016, v. 72, n. 4, p. 514, doi. 10.1107/S2052520616005382
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Exploring polymorphism of benzene and naphthalene with free energy based enhanced molecular dynamics.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2016, v. 72, n. 4, p. 542, doi. 10.1107/S2052520616007873
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Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tricyano-1,4-dithiino[ c]-isothiazole.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2016, v. 72, n. 4, p. 562, doi. 10.1107/S2052520616009227
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Crystal structure prediction: are we there yet?
- Published in:
- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2016, v. 72, n. 4, p. 437, doi. 10.1107/S2052520616011367
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Introduction to the special issue on crystal structure prediction.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2016, v. 72, n. 4, p. 435, doi. 10.1107/S2052520616012348
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Growth, morphology, structure and characterization of l-histidinium dihydrogen arsenate orthoarsenic acid single crystal.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2016, v. 72, n. 4, p. 593, doi. 10.1107/S2052520616007629
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Structures of N-acetyl- dl-isoleucine, N-acetyl- dl-alloisoleucine and their ammonium salts; role of ammonium ions in crystal structure formation.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2016, v. 72, n. 4, p. 650, doi. 10.1107/S2052520616007319
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On the effective ionic radii for ammonium.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2016, v. 72, n. 4, p. 626, doi. 10.1107/S2052520616008064
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