Molecular Simulation, Volume 44, Issue 15 (2018)

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Molecular Simulation, Volume 44, Issue 15 (2018)

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Articles

Article
Theoretical investigation of thiophene-linked porphyrin-perylene photosensitiser for bulk-heterojunction solar cells
Tatiya Chokbunpiam, Patchanita Thamyongkit & Supot Hannongbua
Pages: 1169-1175
Published online: 20 May 2018
AbstractforTheoretical investigation of thiophene-linked porphyrin-perylene photosensitiser for bulk-heterojunction solar cells | Full Text | References | PDF (2.9 MB) | Supplemental
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Article
Molecular dynamics simulation of primary detonation process of TATB crystal under shock loading
Hongjian Li, Anyang Li & Yusheng Dou
Pages: 1176-1182
Published online: 17 May 2018
AbstractforMolecular dynamics simulation of primary detonation process of TATB crystal under shock loading | Full Text | References | PDF (3.1 MB)
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Article
Correlation between the chemical short-range order and binding energy of Cu-centred CunZr13−n(n = 6,7,8,9) icosahedral clusters in metallic glass
Yuan-Qi Jiang, Da-Dong Wen, Wei-Xian He & Ping Peng
Pages: 1183-1190
Published online: 24 May 2018
AbstractforCorrelation between the chemical short-range order and binding energy of Cu-centred CunZr13−n(n = 6,7,8,9) icosahedral clusters in metallic glass | Full Text | References | PDF (1.1 MB)
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Article
Synthesis, characterisation, optical and nonlinear optical properties of thiazole and benzothiazole derivatives: a dual approach
Shabbir Muhammad, Santosh Kumar, Joonseok Koh, Munusamy Saravanabhavan, Khurshid Ayub & Mukesh Chaudhary
Pages: 1191-1199
Published online: 20 May 2018
AbstractforSynthesis, characterisation, optical and nonlinear optical properties of thiazole and benzothiazole derivatives: a dual approach | Full Text | References | PDF (1.7 MB)
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Article
Water molecules migration at the oil-paper interface during heating: a large-scale distributed computing study
Wei Wang, Wenyan Dong, Da Jiang & Zhongzheng Ning
Pages: 1200-1209
Published online: 30 May 2018
AbstractforWater molecules migration at the oil-paper interface during heating: a large-scale distributed computing study | Full Text | References | PDF (2.2 MB)
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Article
Dynamics of vibrational frequency fluctuations in deuterated liquid ammonia: roles of fluctuating hydrogen bonds and free ND modes
Vivek Kumar Yadav & Amalendu Chandra
Pages: 1210-1219
Published online: 29 May 2018
AbstractforDynamics of vibrational frequency fluctuations in deuterated liquid ammonia: roles of fluctuating hydrogen bonds and free ND modes | Full Text | References | PDF (3.5 MB)
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Article
Decomposition of CH4 hydrate: effects of temperature and salt from molecular simulations
Fengfeng Gao, Krishna M. Gupta, Shiling Yuan & Jianwen Jiang
Pages: 1220-1228
Published online: 04 Jun 2018
AbstractforDecomposition of CH4 hydrate: effects of temperature and salt from molecular simulations | Full Text | References | PDF (5.1 MB) | Supplemental
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Article
Molecular dynamics simulation of the spreading of the nanosized droplet on a graphene-coated substrate: the effect of the contact line forces
Shen Rongqi, Bai Qingshun, He Xin, Zhang Aimin & Zhang Feihu
Pages: 1229-1236
Published online: 21 Jun 2018
AbstractforMolecular dynamics simulation of the spreading of the nanosized droplet on a graphene-coated substrate: the effect of the contact line forces | Full Text | References | PDF (2.3 MB)
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Article
Molecular simulation of chlorophyll-a derivatives for biological pigment solar cells
Chun-Ting Liu & Che-Wun Hong
Pages: 1237-1243
Published online: 07 Jun 2018
AbstractforMolecular simulation of chlorophyll-a derivatives for biological pigment solar cells | Full Text | References | PDF (1.6 MB)
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Article
Adsorption and diffusion of CO2 and CH4 in covalent organic frameworks: an MC/MD simulation study
Hongwei Zeng, Yu Liu & Honglai Liu
Pages: 1244-1251
Published online: 11 Jun 2018
AbstractforAdsorption and diffusion of CO2 and CH4 in covalent organic frameworks: an MC/MD simulation study | Full Text | References | PDF (1.3 MB) | Supplemental
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Article
Molecular dynamics simulation of crack growth in pure titanium under uniaxial tension
Bowen Zhang, Liucheng Zhou, Yu Sun, Weifeng He & Yazhou Chen
Pages: 1252-1260
Published online: 25 Jun 2018
AbstractforMolecular dynamics simulation of crack growth in pure titanium under uniaxial tension | Full Text | References | PDF (3.3 MB)
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Article
Monte Carlo simulation of gas free molecular flow in turbo molecular pump’s inlet tube
Kun Sun, Shiwei Zhang, Yajie Li, Zhijun Zhang, Haitao Li & Ruyi Mu
Pages: 1261-1269
Published online: 28 Jun 2018
AbstractforMonte Carlo simulation of gas free molecular flow in turbo molecular pump’s inlet tube | Full Text | References | PDF (3.7 MB)
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Article
Temperature adaptation analysis of a psychrophilic mannanase through structural, functional and molecular dynamics simulation
Sepideh Parvizpour, Jafar Razmara & Mohd Shahir Shamsir
Pages: 1270-1277
Published online: 12 Jul 2018
AbstractforTemperature adaptation analysis of a psychrophilic mannanase through structural, functional and molecular dynamics simulation | Full Text | References | PDF (2.4 MB) | Supplemental
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Article
Effects of ethanol on the secondary structure specific hydration properties of Chymotrypsin Inhibitor 2 in its folded and unfolded forms
Dayanidhi Mohanta & Madhurima Jana
Pages: 1278-1290
Published online: 13 Jul 2018
AbstractforEffects of ethanol on the secondary structure specific hydration properties of Chymotrypsin Inhibitor 2 in its folded and unfolded forms | Full Text | References | PDF (1.7 MB) | Supplemental
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