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ISSN (Print) 0742-7115
Published by U of Minnesota

[4 journals]

Molecular insight into the structure and dynamics of LiTf2N/deep eutectic
solvent: an electrolyte for Li-ion batteries
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  Authors: Kishant Kumar, Anand Bharti, Rudra Kumar
  Pages: 1477 - 1492
  Abstract: Volume 47, Issue 18, December 2021, Page 1477-1492
  .
  
  Citation: Molecular Simulation
  PubDate: 2021-10-05T02:03:00Z
  DOI: 10.1080/08927022.2021.1983178
  Issue No: Vol. 47, No. 18 (2021)
Thermo-mechanical properties of different structures of BC2N
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  Authors: Ahmet Emin Senturk
  Pages: 1493 - 1501
  Abstract: Volume 47, Issue 18, December 2021, Page 1493-1501
  .
  
  Citation: Molecular Simulation
  PubDate: 2021-10-06T10:40:54Z
  DOI: 10.1080/08927022.2021.1986221
  Issue No: Vol. 47, No. 18 (2021)
Thermophysical properties of liquid (U, Zr)O2 by molecular dynamics
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  Authors: Théo Beigbeder, Emeric Bourasseau, Michael Rushton
  Pages: 1502 - 1508
  Abstract: Volume 47, Issue 18, December 2021, Page 1502-1508
  .
  
  Citation: Molecular Simulation
  PubDate: 2021-10-18T02:46:24Z
  DOI: 10.1080/08927022.2021.1987429
  Issue No: Vol. 47, No. 18 (2021)
Reproducibility of atomistic friction computer experiments: a molecular
dynamics simulation study
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  Authors: Simon Stephan, Maximilian Dyga, Iyad Alabd Alhafez, Johannes Lenhard, Herbert M. Urbassek, Hans Hasse
  Pages: 1509 - 1521
  Abstract: Volume 47, Issue 18, December 2021, Page 1509-1521
  .
  
  Citation: Molecular Simulation
  PubDate: 2021-10-13T04:26:51Z
  DOI: 10.1080/08927022.2021.1987430
  Issue No: Vol. 47, No. 18 (2021)
Solubility analysis of nano particles, cellulose crystalline region and
cellulose molecule, and the impact study of crystalline region on
properties of cellulose insulating paper
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  Authors: Shengkun Wei, Xuelian Wu, Xu Li
  Pages: 1522 - 1529
  Abstract: Volume 47, Issue 18, December 2021, Page 1522-1529
  .
  
  Citation: Molecular Simulation
  PubDate: 2021-10-14T01:11:19Z
  DOI: 10.1080/08927022.2021.1990278
  Issue No: Vol. 47, No. 18 (2021)
Monte Carlo and Molecular Dynamics Simulations suggest controlled release
of corticosteroids from mesoporous host MIL-101 (Cr)
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  Authors: Merve Ayvaz Koroglu, Ozge Kurkcuoglu, Fethiye Aylin Sungur
  Pages: 1530 - 1539
  Abstract: Volume 47, Issue 18, December 2021, Page 1530-1539
  .
  
  Citation: Molecular Simulation
  PubDate: 2021-10-22T05:05:07Z
  DOI: 10.1080/08927022.2021.1991579
  Issue No: Vol. 47, No. 18 (2021)
Laser-assisted graphene layer exfoliation from graphite slab
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  Authors: Brahmanandam Javvaji, Ramakrishna Vasireddi, Xiaoying Zhuang, Debiprosad Roy Mahapatra, Timon Rabczuk
  Pages: 1540 - 1548
  Abstract: Volume 47, Issue 18, December 2021, Page 1540-1548
  .
  
  Citation: Molecular Simulation
  PubDate: 2021-10-22T05:27:48Z
  DOI: 10.1080/08927022.2021.1991920
  Issue No: Vol. 47, No. 18 (2021)
Static isotropic pressure induced ultra-wide band gap response of NaCaF3
fluoro-perovskite and its repercussions on optical properties: ab initio
calculation
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  Authors: S. S. A. Gillani, Nisar Fatima, I. Zeba, M. Shakil, R. Kiran, M. B. Tahir, Muhammad Rizwan, Riaz Ahmad, A. Jawad
  Pages: 1549 - 1557
  Abstract: Volume 47, Issue 18, December 2021, Page 1549-1557
  .
  
  Citation: Molecular Simulation
  PubDate: 2021-10-21T01:52:16Z
  DOI: 10.1080/08927022.2021.1992406
  Issue No: Vol. 47, No. 18 (2021)
A computational analysis of the binding free energies of apoptosis
signal-regulating kinase 1 inhibitors from different chemotypes
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  Authors: Galyna P. Volynets, Larysa V. Pletnova, Vladislav M. Sapelkin, Oleksandr V. Savytskyi, Sergiy M. Yarmoluk
  Pages: 1558 - 1568
  Abstract: Volume 47, Issue 18, December 2021, Page 1558-1568
  .
  
  Citation: Molecular Simulation
  PubDate: 2021-05-13T05:20:33Z
  DOI: 10.1080/08927022.2021.1922686
  Issue No: Vol. 47, No. 18 (2021)
Orientation-dependent electrostatic interaction between inverse patchy
colloids
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  Authors: Remya Ann Mathews Kalapurakal, Ethayaraja Mani
  Pages: 1 - 9
  Abstract: .
  
  Citation: Molecular Simulation
  PubDate: 2021-11-04T05:36:18Z
  DOI: 10.1080/08927022.2021.1998487
A combined molecular docking and molecular dynamics simulation approach to
probing the host–guest interactions of Ataluren with natural and
modified cyclodextrins
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  Authors: Farhad Bayat, Seyed Saied Homami, Amirhossein Monzavi, Mohamad Reza Talei Bavil Olyai
  Pages: 1 - 12
  Abstract: .
  
  Citation: Molecular Simulation
  PubDate: 2021-11-01T04:19:49Z
  DOI: 10.1080/08927022.2021.1991921
Could the spanning of NAM-AD subsites by poly (ADP ribose) polymerase
inhibitors potentiate their selective inhibitory activity in breast cancer
treatment' Insight from biophysical computations
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  Authors: Felix O. Okunlola, Oluwole B. Akawa, Mahmoud E. S. Soliman
  Pages: 1 - 9
  Abstract: .
  
  Citation: Molecular Simulation
  PubDate: 2021-11-01T04:16:35Z
  DOI: 10.1080/08927022.2021.1994562
Assessment of sulfobutylether-beta-cyclodextrin as a promising
Fluorometholone molecule container: DFT, Docking, Molecular dynamics and
MM-PBSA free energy calculations
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  Authors: GholamReza Jafari, Heidar Raissi, Mahnaz Shahabi
  Pages: 1 - 8
  Abstract: .
  
  Citation: Molecular Simulation
  PubDate: 2021-11-01T02:49:27Z
  DOI: 10.1080/08927022.2021.1996575
Molecular simulations of interfacial systems: challenges, applications and
future perspectives
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  Authors: Mária Lbadaoui-Darvas, Giovanni Garberoglio, Katerina S. Karadima, M. Natália D. S. Cordeiro, Athanasios Nenes, Satoshi Takahama
  Pages: 1 - 38
  Abstract: .
  
  Citation: Molecular Simulation
  PubDate: 2021-10-08T12:51:33Z
  DOI: 10.1080/08927022.2021.1980215
Ionic liquid-air interface probed by sum frequency generation spectroscopy
and molecular dynamics simulation: influence of alkyl chain length and
anion volume
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  Authors: Feng Huo, Jian Ding, Jiahuan Tong, Hongyan He
  Pages: 1 - 11
  Abstract: .
  
  Citation: Molecular Simulation
  PubDate: 2021-10-05T01:58:54Z
  DOI: 10.1080/08927022.2021.1979539
Structures and structural evolution of MN (M = Pt, Ag, Au, N=2-20)
from combined revised particle swarm optimization and density function
theory
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  Authors: Zhuoran Deng, Yingcheng Zhou, Liqiang Zhao, Daojian Cheng
  Pages: 1 - 11
  Abstract: .
  
  Citation: Molecular Simulation
  PubDate: 2021-09-15T03:39:49Z
  DOI: 10.1080/08927022.2021.1974431
Solvatochromism of a D205 indoline dye at the interface of a small
TiO2-anatase nanoparticle in acetonitrile: a combined molecular dynamics
simulation and DFT calculation study
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  Authors: Daria S. Stepaniuk, Margaret M. Blazhynska, Volodymyr Koverga, Alexander Kyrychenko, François-Alexandre Miannay, Abdenacer Idrissi, Oleg N. Kalugin
  Pages: 1 - 9
  Abstract: .
  
  Citation: Molecular Simulation
  PubDate: 2021-08-20T05:48:20Z
  DOI: 10.1080/08927022.2021.1962526
Correction
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  Pages: 1 - 1
  Abstract: .
  
  Citation: Molecular Simulation
  PubDate: 2021-08-11T08:47:27Z
  DOI: 10.1080/08927022.2021.1963584
The impact of the thermostats on the non-equilibrium computer simulations
of the interfacial thermal conductance
Open Access Article
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  Authors: Juan D. Olarte-Plata, Fernando Bresme
  Pages: 1 - 12
  Abstract: .
  
  Citation: Molecular Simulation
  PubDate: 2021-08-11T07:25:43Z
  DOI: 10.1080/08927022.2021.1959033
Long range corrections for inhomogeneous fluids containing a droplet or a
bubble
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  Authors: Isabel Nitzke, Konstantin Fackeldey, Jadran Vrabec
  Pages: 1 - 14
  Abstract: .
  
  Citation: Molecular Simulation
  PubDate: 2021-07-29T05:04:28Z
  DOI: 10.1080/08927022.2021.1954639
Simulated synthesis of silica nanowires by lyotropic liquid crystal
template method
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  Authors: Fenghe Wu, Tinglu Chen, Zhaohong Miao, Lizhi Zhang, Jian Zhou
  Pages: 1 - 11
  Abstract: .
  
  Citation: Molecular Simulation
  PubDate: 2021-07-22T03:44:52Z
  DOI: 10.1080/08927022.2021.1951263
The importance of reference frame for pressure at the liquid–vapour
interface
Open Access Article
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  Authors: Edward R. Smith
  Pages: 1 - 16
  Abstract: .
  
  Citation: Molecular Simulation
  PubDate: 2021-07-22T03:43:16Z
  DOI: 10.1080/08927022.2021.1953697
Modelling aggregates of cetyltrimethylammonium bromide on gold surfaces
using dissipative particle dynamics simulations
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  Authors: Yawei Liu, Jiachen Wei, Daan Frenkel, Asaph Widmer-Cooper
  Pages: 1 - 10
  Abstract: .
  
  Citation: Molecular Simulation
  PubDate: 2021-07-08T04:24:51Z
  DOI: 10.1080/08927022.2021.1948546
Scaling for rectification of bipolar nanopores as a function of a modified
Dukhin number: the case of 1:1 electrolytes
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  Authors: Dávid Fertig, Zsófia Sarkadi, Mónika Valiskó, Dezső Boda
  Pages: 1 - 14
  Abstract: .
  
  Citation: Molecular Simulation
  PubDate: 2021-07-07T09:55:49Z
  DOI: 10.1080/08927022.2021.1939330
Molecular dynamics simulation of the interfacial properties of
methane-water and methane-brine systems
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  Authors: Qiuyi Guo, Wenfeng Hu, Yue Zhang, Kun Zhang, Bo Dong, Yan Qin, Weizhong Li
  Pages: 1 - 14
  Abstract: .
  
  Citation: Molecular Simulation
  PubDate: 2021-06-10T05:20:43Z
  DOI: 10.1080/08927022.2021.1929969
Multifunctional strain-controlled graphdiyne membrane for gas separation:
a theoretical study
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  Authors: Xin Zheng, Bei Liu, Guangjin Chen
  Pages: 1 - 6
  Abstract: .
  
  Citation: Molecular Simulation
  PubDate: 2021-05-20T05:28:16Z
  DOI: 10.1080/08927022.2021.1926456
Atomistic simulation study of the adsorptive separation of hydrogen
sulphide/alkane mixtures on all-silica zeolites
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  Authors: Tamás Kristóf, Dóra Bucsai
  Pages: 1 - 12
  Abstract: .
  
  Citation: Molecular Simulation
  PubDate: 2021-04-20T06:26:31Z
  DOI: 10.1080/08927022.2021.1914336
Adsorption of organic compounds at the surface of Enceladus’ ice grains.
A grand canonical Monte Carlo simulation study
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  Authors: Julien Joliat, Antoine Patt, Jean Marc Simon, Sylvain Picaud
  Pages: 1 - 12
  Abstract: .
  
  Citation: Molecular Simulation
  PubDate: 2021-03-17T07:18:27Z
  DOI: 10.1080/08927022.2021.1900571
A study of the microscopic interaction mechanism of
styrene–butadiene-styrene modified asphalt based on density functional
theory
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  Authors: Feng Yong, Yu Caihua, Hu Kui, Chen Yujing, Liu Yu, Zhang Taoli
  Pages: 1 - 12
  Abstract: .
  
  Citation: Molecular Simulation
  PubDate: 2021-01-25T04:51:27Z
  DOI: 10.1080/08927022.2021.1876874