Molecular Simulation, Volume 41, Issue 16-17 (2015)

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Molecular Simulation, Volume 41, Issue 16-17 (2015)

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Molecular simulation of framework materials

Editorial

Editorial
Molecular simulation of framework materials
François-Xavier Coudert & Tina Düren
Pages: 1309-1310
Published online: 11 Sep 2015
CitationforMolecular simulation of framework materials | Full Text | References | PDF (314.2 KB)
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Molecular simulation of framework materials

Article
Semi-analytical mean-field model for predicting breathing in metal–organic frameworks
L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, R. Demuynck & V. Van Speybroeck
Pages: 1311-1328
Published online: 16 Jul 2015
AbstractforSemi-analytical mean-field model for predicting breathing in metal–organic frameworks | Full Text | References | PDF (813.9 KB) | Supplemental
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Article
Potential theory for gate adsorption on soft porous crystals
Ryohei Numaguchi, Hideki Tanaka, Shotaro Hiraide & Minoru T. Miyahara
Pages: 1329-1338
Published online: 15 Jul 2015
AbstractforPotential theory for gate adsorption on soft porous crystals | Full Text | References | PDF (589.4 KB) | Supplemental
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Article
Continuous fractional component Monte Carlo simulations of high-density adsorption in metal–organic frameworks
Benjamin J. Sikora, Yamil J. Colón & Randall Q. Snurr
Pages: 1339-1347
Published online: 10 Jul 2015
AbstractforContinuous fractional component Monte Carlo simulations of high-density adsorption in metal–organic frameworks | Full Text | References | PDF (239.5 KB) | Supplemental
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Article
Theoretical study of conformational disorder and selective adsorption of small organic molecules in the flexible metal-organic framework material MIL-53-Fe
Sanliang Ling, Richard I. Walton & Ben Slater
Pages: 1348-1356
Published online: 13 May 2015
AbstractforTheoretical study of conformational disorder and selective adsorption of small organic molecules in the flexible metal-organic framework material MIL-53-Fe | Full Text | References | PDF (295 KB)
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Article
Computational exploration of the gas adsorption on the iron tetracarboxylate metal-organic framework MIL-102
D. Damasceno Borges, M. Prakash, N.A. Ramsahye, P.L. Llewellyn, S. Surblé, P. Horcajada, C. Serre & G. Maurin
Pages: 1357-1370
Published online: 15 May 2015
AbstractforComputational exploration of the gas adsorption on the iron tetracarboxylate metal-organic framework MIL-102 | Full Text | References | PDF (1.2 MB)
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Article
Cation redistribution upon dehydration of Na58Y faujasite zeolite: a joint neutron diffraction and molecular simulation study
Wilfried Louisfrema, Benjamin Rotenberg, Florence Porcher, Jean-Louis Paillaud, Pascale Massiani & Anne Boutin
Pages: 1371-1378
Published online: 28 Apr 2015
AbstractforCation redistribution upon dehydration of Na58Y faujasite zeolite: a joint neutron diffraction and molecular simulation study | Full Text | References | PDF (465.1 KB)
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Article
Investigating water and framework dynamics in pillared MOFs
Nicholas C. Burtch, David Dubbeldam & Krista S. Walton
Pages: 1379-1387
Published online: 13 May 2015
AbstractforInvestigating water and framework dynamics in pillared MOFs | Full Text | References | PDF (621.4 KB)
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Article
Molecular simulation of size-selective gas adsorption in idealised carbon nanotubes
Jeffery A. Greathouse, Stephanie L. Teich-McGoldrick & Mark D. Allendorf
Pages: 1388-1395
Published online: 28 Apr 2015
AbstractforMolecular simulation of size-selective gas adsorption in idealised carbon nanotubes | Full Text | References | PDF (560.8 KB)
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Article
Molecular simulations of porous coordination network-based mixed matrix membranes for CO2/N2 separations
Cigdem Altintas & Seda Keskin
Pages: 1396-1408
Published online: 30 Apr 2015
AbstractforMolecular simulations of porous coordination network-based mixed matrix membranes for CO2/N2 separations | Full Text | References | PDF (330.3 KB) | Supplemental
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Article
GASP: software for geometric simulations of flexibility in polyhedral and molecular framework structures
Stephen A. Wells & Asel Sartbaeva
Pages: 1409-1421
Published online: 13 May 2015
AbstractforGASP: software for geometric simulations of flexibility in polyhedral and molecular framework structures | Full Text | References | PDF (626.8 KB)
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Open Access
Article
Computational exploration of metal–organic frameworks: examples of advances in crystal structure predictions and electronic structure tuning
Caroline Mellot-Draznieks
Pages: 1422-1437
Published online: 15 Jul 2015
AbstractforComputational exploration of metal–organic frameworks: examples of advances in crystal structure predictions and electronic structure tuning | Full Text | References | PDF (1.3 MB)
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Article
Influence of force fields on the selective diffusion of para-xylene over ortho-xylene in 10-ring zeolites
Jordi Toda, Avelino Corma, Raed H. Abudawoud, Mohamed S. Elanany, Ibrahim M. Al-Zahrani & German Sastre
Pages: 1438-1448
Published online: 16 Jul 2015
AbstractforInfluence of force fields on the selective diffusion of para-xylene over ortho-xylene in 10-ring zeolites | Full Text | References | PDF (457.8 KB) | Supplemental
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