Articles

Journal Papers
Title DOI Date type
Decomposition of the interaction energy of several flavonoids with Escherichia coli DNA Gyr using the SAPT (DFT) method: The relation between the interaction energy components, ligand structure, and biological activity # Journal
The effect of curvature of Li-doped polycyclic hydrocarbon on its interaction energy with H2 and H2O: DF-SAPT (DFT) calculation # Journal
Energy decomposition analysis of the intermolecular interaction energy between different gas molecules (H 2, O 2, H 2 O, N 2, CO 2, H 2 S, and CO) and selected Li+-doped graphitic molecules: DF-SAPT (DFT) calculations # Journal
Prediction of the Thermal Conductivity of Refrigerants by Computational Methods and Artificial Neural Network # Journal
A new force field for the adsorption of H2 O2 N2 CO H2O and H2S gases on alkali doped carbon nanotubes # Journal
Free energy simulations of amylin I26P mutation in a lipid bilayer # Journal
Molecular Dynamics and ab Initio Studies of the Effects of Substituent Groups on the Thermodynamic Properties and Structure of Four Selected Imidazolium-Based Tf2N- Ionic Liquids # Journal
Kinetics and thermodynamics of nickel sorption to calcium palygorskite and calcium sepiolite A batch study # Journal
Viscosity prediction by computational method and artificial neural network approach The case of six refrigerants # Journal
Computational prediction of temperature dependence of 13C NMR lineshapes of planar molecules in structure I clathrate hydrates # Journal
Simulations of structural and dynamic anisotropy in nano-confined water between parallel graphite plates # Journal
Molecular Dynamics Simulation Study of Adsorption and Patterning of DNA Bases on the Au (111) Surface # Journal
Molecular dynamics simulations of the structure and transport properties of tetra-butylphosphonium amino acid ionic liquidsw # Journal
Molecular dynamics simulation of NMR powder lineshapes of linear guests in structure I clathrate hydrates # Journal
Molecular dynamics study of congruent melting of the equimolar ionic liquid benzene inclusion crystal emim NTf2 C6H6 # Journal
Molecular Dynamics Simulation of Imidazolium-Based Ionic Liquids II. Transport coefficients # Journal
Thermal Coinductivity Calculation of the Superceritical Fluids Based on the Modified Enskog Theory # Journal
Molecular dynamics simulation of imidazolium-based ionic liquids.I. Dynamics and diffusion coefficient # Journal
Molecular dynamics simulation of 13C NMR powder lineshapes of CO in structure I clathrate hydrate # Journal
Relaxation time for bulk viscosity of soft-sphere and Lennard-Jones Fluids # Journal