Molecular Simulation, Volume 49, Issue 15 (2023)

Browse this journal
Sample our Computer Science journals, sign in here to start your access, latest two full volumes FREE to you for 14 days

Molecular Simulation, Volume 49, Issue 15 (2023)

See all volumes and issues
Vol 50, 2024 Volume 49, 2023 Vol 48, 2022 Vol 47, 2021 Vol 46, 2020 Vol 45, 2019 Vol 44, 2018 Vol 43, 2017 Vol 42, 2016 Vol 41, 2015 Vol 40, 2014 Vol 39, 2013 Vol 38, 2012 Vol 37, 2011 Vol 36, 2010 Vol 35, 2009 Vol 34, 2008 Vol 33, 2007 Vol 32, 2006 Vol 31, 2005 Vol 30, 2004 Vol 29, 2003 Vol 28, 2002 Vol 27, 2001 Vol 26, 2001 Vol 25, 2000 Vol 24, 2000 Vol 23, 1999-2000 Vol 22, 1999 Vol 21, 1998-1999 Vol 20, 1997-1998 Vol 19, 1997 Vol 18, 1996-1997 Vol 17, 1996 Vol 16, 1996 Vol 15, 1995 Vol 14, 1994-1995 Vol 13, 1994 Vol 12, 1994 Vol 11, 1993 Vol 10, 1993 Vol 9, 1992-1993 Vol 8, 1991-1992 Vol 7, 1991 Vol 6, 1991 Vol 5, 1990-1991 Vol 4, 1989-1990 Vol 3, 1989 Vol 2, 1989 Vol 1, 1987-1988
Download citations Download PDFs Download issue

Research Articles

Article
First-principles calculations to investigate structural, optical and electronic properties of ZrO2, Zr0.93Si0.07O2 and Zr0.86Si0.14O2 for dye-sensitised solar cells applications
Unesco Chakma, Md. Hazrat Ali, Durjoy Kumar Das, Jui Rozline Boidya, Md. Barkat Ullah Khan, Md. Sultan Mahmud, Md. Likhon Hasan, Md. Rokanuzzaman, Mahadi Hassan Taraq, Zubair Ahmad, Abdul Kaiyum & Ajoy Kumer
Pages: 1389-1400
Published online: 11 Jul 2023
AbstractforFirst-principles calculations to investigate structural, optical and electronic properties of ZrO2, Zr0.93Si0.07O2 and Zr0.86Si0.14O2 for dye-sensitised solar cells applications | Full Text | References | PDF (3.3 MB) | EPUB
  • 125 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Effects of chain length on the structure and dynamics of polyvinyl chloride during atomistic molecular dynamics simulations
Feranmi V. Olowookere, Ali Al Alshaikh, Jason E. Bara & C. Heath Turner
Pages: 1401-1412
Published online: 13 Jul 2023
AbstractforEffects of chain length on the structure and dynamics of polyvinyl chloride during atomistic molecular dynamics simulations | Full Text | References | PDF (2.8 MB) | EPUB | Supplemental
  • 458 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Unravelling the structural and dynamical properties of concentrated aqueous ammonium nitrate solutions: MD simulation studies
Ujwala N. Patil & Sonanki Keshri
Pages: 1413-1430
Published online: 21 Jul 2023
AbstractforUnravelling the structural and dynamical properties of concentrated aqueous ammonium nitrate solutions: MD simulation studies | Full Text | References | PDF (2.8 MB)
  • 112 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Molecular simulation of selective coordination for various silyl ester Lewis base donors with MgCl2 in Ziegler–Natta catalysis
Mohammad Ghashghaee, Hassan Arabi & Mehdi Ghambarian
Pages: 1431-1441
Published online: 24 Jul 2023
AbstractforMolecular simulation of selective coordination for various silyl ester Lewis base donors with MgCl2 in Ziegler–Natta catalysis | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 89 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
A machine learning-oriented pseudo-field approach to accelerate runtime of molecular dynamics simulation of liquids
Md. Akib Khan, A. K. M. Monjur Morshed & Titan C. Paul
Pages: 1442-1451
Published online: 26 Jul 2023
AbstractforA machine learning-oriented pseudo-field approach to accelerate runtime of molecular dynamics simulation of liquids | Full Text | References | PDF (3.2 MB) | EPUB
  • 109 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Effect of sequence pattern on conformation of DOPA-Peptide conjugate aggregates: a discontinuous molecular dynamics simulation study
Amelia B. Chen, Qing Shao & Carol K. Hall
Pages: 1452-1464
Published online: 10 Aug 2023
AbstractforEffect of sequence pattern on conformation of DOPA-Peptide conjugate aggregates: a discontinuous molecular dynamics simulation study | Full Text | References | PDF (2.8 MB) | EPUB | Supplemental
  • 80 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Simulation of nanocarrier-based targeted delivery of an antidepressant for major depressive disorder
Vaibhav Mehra, Niloy Sarkar, Bibhu Biswal & Mahima Kaushik
Pages: 1465-1477
Published online: 04 Aug 2023
AbstractforSimulation of nanocarrier-based targeted delivery of an antidepressant for major depressive disorder | Full Text | References | PDF (3 MB) | EPUB
  • 109 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
A coarse-grained simulation insight of the adsorption process of mixed collector at low-rank coal/water interface
Penghui Wang, Wenli Liu, Qiming Zhuo & Xiaopeng Sun
Pages: 1478-1490
Published online: 03 Aug 2023
AbstractforA coarse-grained simulation insight of the adsorption process of mixed collector at low-rank coal/water interface | Full Text | References | PDF (6.1 MB) | EPUB
  • 93 Views
  • 0 CrossRef citations
  • 0Altmetric

Explore articles