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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
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The effect of curvature of Li-doped polycyclic hydrocarbon on its interaction energy with H2 and H2O: DF-SAPT (DFT) calculation
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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
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Prediction of the Thermal Conductivity of Refrigerants by Computational Methods and Artificial Neural Network
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A new force field for the adsorption of H2 O2 N2 CO H2O and H2S gases on alkali doped carbon nanotubes
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Free energy simulations of amylin I26P mutation in a lipid bilayer
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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
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Kinetics and thermodynamics of nickel sorption to calcium palygorskite and calcium sepiolite A batch study
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Viscosity prediction by computational method and artificial neural network approach The case of six refrigerants
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Computational prediction of temperature dependence of 13C NMR lineshapes of planar molecules in structure I clathrate hydrates
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Simulations of structural and dynamic anisotropy in nano-confined water between parallel graphite plates
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Molecular Dynamics Simulation Study of Adsorption and Patterning of DNA Bases on the Au (111) Surface
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Molecular dynamics simulations of the structure and transport properties of tetra-butylphosphonium amino acid ionic liquidsw
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Molecular dynamics simulation of NMR powder lineshapes of linear guests in structure I clathrate hydrates
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Molecular dynamics study of congruent melting of the equimolar ionic liquid benzene inclusion crystal emim NTf2 C6H6
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Thermal Coinductivity Calculation of the Superceritical Fluids Based on the Modified Enskog Theory
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Molecular Dynamics Simulation of Imidazolium-Based Ionic Liquids II. Transport coefficients
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Molecular dynamics simulation of imidazolium-based ionic liquids.I. Dynamics and diffusion coefficient
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Molecular dynamics simulation of 13C NMR powder lineshapes of CO in structure I clathrate hydrate
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Relaxation time for bulk viscosity of soft-sphere and Lennard-Jones Fluids
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