Molecular Simulation, Volume 45, Issue 14-15 (2019)

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Molecular Simulation, Volume 45, Issue 14-15 (2019)

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Recent advances in molecular simulation

Editorial

Editorial
Recent advances in molecular simulation
Jerome Delhommelle
Pages: 1067-1068
Published online: 22 Aug 2019
CitationforRecent advances in molecular simulation | Full Text | PDF (242.6 KB) | EPUB
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Articles

Article
Molecular modelling and machine learning for high-throughput screening of metal-organic frameworks for hydrogen storage
N. Scott Bobbitt & Randall Q. Snurr
Pages: 1069-1081
Published online: 04 Apr 2019
AbstractforMolecular modelling and machine learning for high-throughput screening of metal-organic frameworks for hydrogen storage | Full Text | References | PDF (3.3 MB) | EPUB
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Article
The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation
Arni Sturluson, Melanie T. Huynh, Alec R. Kaija, Caleb Laird, Sunghyun Yoon, Feier Hou, Zhenxing Feng, Christopher E. Wilmer, Yamil J. Colón, Yongchul G. Chung, Daniel W. Siderius & Cory M. Simon
Pages: 1082-1121
Published online: 08 Aug 2019
AbstractforThe role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation | Full Text | References | PDF (7 MB) | EPUB
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Article
Computational discovery of nanoporous materials for energy- and environment-related applications
Eun Hyun Cho, Qiang Lyu & Li-Chiang Lin
Pages: 1122-1147
Published online: 11 Jun 2019
AbstractforComputational discovery of nanoporous materials for energy- and environment-related applications | Full Text | References | PDF (5.6 MB) | EPUB
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Article
Interfacial barriers to gas transport: probing solid-gas interfaces at the atomistic level
Ravi C. Dutta & Suresh K. Bhatia
Pages: 1148-1162
Published online: 02 Jul 2019
AbstractforInterfacial barriers to gas transport: probing solid-gas interfaces at the atomistic level | Full Text | References | PDF (3.4 MB) | EPUB
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Article
Predicting CO2 adsorption and reactivity on transition metal surfaces using popular density functional theory methods
Ojus Mohan, Quang Thang Trinh, Arghya Banerjee & Samir H. Mushrif
Pages: 1163-1172
Published online: 26 Jun 2019
AbstractforPredicting CO2 adsorption and reactivity on transition metal surfaces using popular density functional theory methods | Full Text | References | PDF (1.5 MB) | EPUB | Supplemental
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Article
Structure-properties relations in graphene derivatives and metamaterials obtained by atomic-scale modeling
Dimitrios Maroudas, Andre R. Muniz & Ashwin Ramasubramaniam
Pages: 1173-1202
Published online: 25 Jun 2019
AbstractforStructure-properties relations in graphene derivatives and metamaterials obtained by atomic-scale modeling | Full Text | References | PDF (10.8 MB) | EPUB
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Article
Modelling and simulation of DNA-mediated self-assembly for superlattice design
Evan Pretti, Runfang Mao & Jeetain Mittal
Pages: 1203-1210
Published online: 02 May 2019
AbstractforModelling and simulation of DNA-mediated self-assembly for superlattice design | Full Text | References | PDF (1.1 MB) | EPUB
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Article
A computational avenue towards understanding and design of zwitterionic anti-biofouling materials
Qing Shao
Pages: 1211-1222
Published online: 03 Apr 2019
AbstractforA computational avenue towards understanding and design of zwitterionic anti-biofouling materials | Full Text | References | PDF (3 MB) | EPUB
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Article
Molecular simulation of polymers with a SAFT-γ Mie approach
Amulya K. Pervaje, Christopher C. Walker & Erik E. Santiso
Pages: 1223-1241
Published online: 13 Aug 2019
AbstractforMolecular simulation of polymers with a SAFT-γ Mie approach | Full Text | References | PDF (2.7 MB) | EPUB
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Article
Molecular simulation for predicting the rheological properties of polymer melts
Li Xi
Pages: 1242-1264
Published online: 17 Apr 2019
AbstractforMolecular simulation for predicting the rheological properties of polymer melts | Full Text | References | PDF (2.7 MB) | EPUB
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Article
Multiply accelerated ReaxFF molecular dynamics: coupling parallel replica dynamics with collective variable hyper dynamics
Karthik Ganeshan, Md. Jamil Hossain & Adri C. T. van Duin
Pages: 1265-1272
Published online: 01 Aug 2019
AbstractforMultiply accelerated ReaxFF molecular dynamics: coupling parallel replica dynamics with collective variable hyper dynamics | Full Text | References | PDF (1.4 MB) | EPUB
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Article
Phase space and collective variable based simulation methods for studies of rare events
Sanjib Paul, Nisanth N. Nair & Harish Vashisth
Pages: 1273-1284
Published online: 28 Jun 2019
AbstractforPhase space and collective variable based simulation methods for studies of rare events | Full Text | References | PDF (1.8 MB) | EPUB
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Article
Recent advances in maximum entropy biasing techniques for molecular dynamics
D. B. Amirkulova & A. D. White
Pages: 1285-1294
Published online: 02 May 2019
AbstractforRecent advances in maximum entropy biasing techniques for molecular dynamics | Full Text | References | PDF (1.5 MB) | EPUB
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Open Access
Article
Accelerating rare events using temperature programmed molecular dynamics: a review
Saurabh Shivpuje, Methary Jaipal & Abhijit Chatterjee
Pages: 1295-1303
Published online: 28 May 2019
AbstractforAccelerating rare events using temperature programmed molecular dynamics: a review | Full Text | References | PDF (1.6 MB) | EPUB | Supplemental
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