Links for downloading Dr. Saman Alavi Talk file about MD simulation of Clathrate
Hydrates(Feb. 23, 2021, IASBS, Zanjan, Iran):
Presentation pdf file without animations [link]
---------------------------------------------------------------------------
Our meeting in Spring 2020 morning
afternoonSaturday: 9.30-11.0 - course
Saturday: ~ 17.0-18.30 - course
Sunday: 11.0-12.30 - course
Sunday:
Monday:
9.30-11.0 - course
Monday: ~ 17.0-18.30 - course
Tuesday:
11.0-12.30 - course
Tuesday:
Wednesday
Wednesday: 11-12.30 (Our meeting group)
Wednesday: 11-12.30 (Our meeting group)
incoming talk:
Loading of the methotrexate anticancer drug on a surface-modified boron nitride nanotube: A molecular simulation study
Saba Rezaei - Department of Chemistry
2024-09-17 14:00
Place: Torkaman Lecture Hall
Molecular
dynamics simulations of aqueous 1-butyl-3-methylimidazolium-based ionic
liquids: the effect of anion type on the microscopic structure and
dynamics
Nasrin Shokri - Department of Chemistry
2023-03-01 16:00
Place: Chemistry Department Class C101
A Molecular Dynamics Study of the Methotrexate Anticancer Drug Based on a Chitosan-Modified Carbon Nanotube
Farzane Rahimi - Department of Chemistry
2023-09-13 13:00
Place: Torkaman Lecture Hall
A
Molecular Dynamics Study of the Targeted Delivery System of the
Doxorubicin Anticancer Drug Based on a PW3 Peptide-Modified Carbon
Nanotube
Kobra Hashemifar - Department of Chemistry
2023-09-20 13:00
Place: Torkaman Lecture Hall
M.Sc. DefenseMolecular
dynamics simulation of microscopic structure and dynamics of aqueous
surface-active ionic liquid 1-tetradecyl-3-methylimidazolium bromide
([C14mim]Br) solutions
Marziye Qasemian Fard - Department of Chemistry
2023-10-04 09:00
Place: Torkaman Lecture Hall
A molecular dynamics study of microscopic structure and dynamics of 1-(2-hydroxyethyl)-3-methyl-
imidazolium based amino acid ionic liquids with the alanine and glycine anions
Farzaneh Jalali,Chemistry Department
Date: November 06, 2017, 11:00
M.Sc. defense session
Molecular
Dynamics Simulations of the Microscopic Structure and Dynamics of the
1-butyl-3-methylimidazolium Nitrate Ionic Liquid and Its Mixture with
Water
Seyed mohammad torabi، Chemistry Department
11 September 2017, 17:00M. Sc. defense session
Fatemeh Rezaei, Chemistry Department of IASBS
October 01, 2016, 17:00M. Sc. defense session
Behnaz Noori, Chemistry Department of IASBS
September 27, 2016, 17:00M. Sc. defense session
Azam ganjkhanloo, Chemistry Department of IASBS
September 27, 2016, 11:00M. Sc. defense session
Batool Nemati, Chemistry Department of IASBS
March 11, 2015, 15:30 PMM.Sc. defense session
Leila Tohidifar, Chemistry Department of IASBS
September 21, 2014, 11:00 AM
News-2018:
- Our accepted manuscript in Phys. Chem. Chem. Phys., 17 April 2018;
the title of this paper is:
"Capturing the effect of [PF3(C2F5)3]− vs. [PF6]−, flexible anion vs. rigid, and scaled charge vs. unit on the transport properties of [bmim]+-based ionic liquids: a comparative MD study"
Phys. Chem. Chem. Phys., 10.1039/C8CP01700J {see link}
- Our accepted manuscript in
J. Comput. Chem., 8 April 2018;
the title of this paper is:
"Systematic evaluation and refinement of existing all‐atom force fields for the simulation of liquid acetonitrile"
J. Comput. Chem., 10.1002/jcc.25337 {see link} - Our accepted manuscript in Microporous and Mesoporous Materials, 12 January 2018;
the title of this paper is:"Single-component structural correlation and
self-diffusion of N2 and O2 through nanopores of Li-LSX
zeolite: the role of temperature, loading, and Li-III cations"
Micropor. Mesopor. Mater., 264, 181-189 (2018) {see link}
News-2017:
incoming MSc Defense:
F. Jalali, 2017-11-06;11:00
S. M. Torabi, 2017-09-11; 17:00
Our two persian papers about MD simulation of ionic liquids accepted for publication in Nashrieh Shimi va Mohandesi Shimi Iran (NSMSI), Available Online from 01 Nov., 2017.{link to paper1 about the MD study of the (IL-Water) mixtures}{link to paper2 about MD study of [amim][DCA] ILs}Our accepted manuscript in J. Mol. Liq., Available online 15 September 2017;
the title of this paper is:
"Atomistic
insights into the thermodynamics, structure, and dynamics of ionic
liquid 1-hexyl-3-methylimidazolium hexafluorophosphate via molecular
dynamics study"
J. Mol. Liq., 246, 39-47 (2017)DOI: 10.1016/j.molliq.2017.09.043
{see link}
Our new paper available in J. Phys. Chem. C, Published online 18 January 2017. the title of this paper is:
"Tracing Experimentally Compatible Dynamical and
Structural Behavior of Atmospheric N2/O2 Binary
Mixtures within Nanoporous Li–LSX Zeolite: New Insights to Influence of
Extra-Framework Cations by MD Simulations"
J. Phys. Chem. C, 121 (3), 1770-1780 (2017) DOI: 10.1021/acs.jpcc.6b11611, [link].
News-2016:
Our accepted manuscript in Microporous and Mesoporous Materials, Available online 26 October 2016;
the title of this paper is:
"Understanding the dynamics, self-diffusion,
and microscopic structure of hydrogen inside the nanoporous Li-LSX zeolite"
Micropor. Mesopor. Mater., 140, 39-49 (2017)
{see link}
---------------
incoming MSc Defense:
A. Ganjkhanloo, 2016-09-27; 11:00
B. Noori, 2016-09-27; 17:00
F. Rezaei, 2016-10-01; 15:30.
---------------
Our new paper available in J. Phys. Chem. B, Published online 22 September 2016
the title of this paper is:
“Tracing Dynamics,
Self-Diffusion, and Nanoscale Structural Heterogeneity of Pure and Binary
Mixtures of Ionic Liquid 1-Hexyl-2,3-dimethylimidazolium
Bis(fluorosulfonyl)imide with Acetonitrile: Insights from Molecular Dynamics
Simulations”
J. Phys. Chem. B, 120 (41), 10824-10838 (2016), {see link}.
---------------
TCCW 2016 in IASBS
5th Theoretical and Computational Chemistry Workshop and Seminar
A two-day workshop and seminar on the theoretical and computational chemistry will be held in Zanjan on 14-15 Bahman 1394, 3 -4 February 2016; which will be hosted and supported by Institute for Advanced Studies in Basic Sciences (IASBS), Zanjan, Iran.
In
this seminar and workshop, the main focus is on the basic principles
and new approaches of Density Functional Theory. It covers lectures (1
hour) and poster presentations (introduced by a brief/flash oral
presentation). Moreover, practical session based on FHI-aims program package is available.
-------------
News-2015:
incoming MSc Defense:
B. Nemati, March 11, 2015; 15:30
---------------
Our second paper related [amim][Tf2N] ILs published online 13 January 2015 in the J. Chem. Eng. Data (2015, 60 (3), pp 551–560; DOI: 10.1021/je500618w)
the title of this paper is:
“Influence
of Butyl Side Chain Elimination, Tail Amine Functional Addition, and C2
Methylation on the Dynamics and Transport Properties of the Imidazolium-Based
[Tf2N –] Ionic Liquids from Molecular Dynamics
Simulations”
{see link}
---------------
News-2014:
Our new paper published online 18 August 2014 in the J. Chem. Eng. Data (2014, 59 (9), pp 2834–2849; DOI: 10.1021/je5004675)
the title of this paper is:
“Molecular
Dynamics and Ab Initio Studies of the Effects of Alkyl / Functional
Substituent Groups on the Thermodynamic Properties and Structure of
Four Selected Imidazolium-Based [Tf2N –] Ionic Liquids”
{see link}
---------------incoming MSc Defense:Mrs. L. Tohidifar; Sep. 21, 2014; 11:00 Mrs. S. Naderloo; June 18, 2014; 11:00 Mrs. N. Kalantari; June 21, 2014; 15:30
---------------Congratulations to Mrs. L. Tohidifar
for successful in the PhD exam;
--------------- News-2013:
Mr. A. R. Keshavarz successfully passed the defense from his MSc thesis on September 22 in IASBS.
Congratulations to Alireza!
---------------Mr.
M. Aziznezhad (the MSc student of me in IASBS)
successfully passed the defense from his thesis on April 16.
Congratulations to Mohammad!
---------------News-2012:
First paper of Mr. H. Mosaddeghi (the PhD student joint from IUT with me as co-advisor) published online 9 November 2012 in the J. Chem. Phys.(J. Chem. Phys., 2012, 137, 184703)
the title of this paper is:
“Simulations of structural and dynamic anisotropy in nano-confined water between parallel graphite plates”
{see link}
Our three abstracts accepted for oral presentations in 15thIranian
Physical Chemistry Conference in Tehran university,
Tehran, Iran, Sept. 3-6, 2012.
Mr.
M. Fakhraei (the MSc student joint with Dr. B. Najafi in IUT)
successfully passed the defense from his thesis on Feb. 28.
Congratulations to Mostafa!
---------------News-2011:
Our new paper in Phys.Chem.Chem.Phys. (PCCP, 2011, 13, 8826-8837) published on the web 31st March 2011;
the title of this paper is: “Molecular dynamics simulations of the structure and transport properties of
tetra-butylphosphonium amino acid ionic liquids”
{see link}
---------------ِDr. Kowsari as a speaker on
The 5th National Seminar of Chemistry & Environment,
Shahid Chamran Ahvaz University, Ahvaz, Iran, December 21 2011;
the title of that oral presentation is:
“Room Temperature Ionic Liquids as Green Solvents: A Molecular Dynamics Study”