نمایش نتایج جستجو برای
نام مجله: Chemical Physics
موارد یافت شده: 46
1 - Controlling product selectivity and catalyst lifetime by altering acid strength, cavity size of SAPO, and diffusion rate of methanol in the MTO reaction: DFT and MD calculations (چکیده)2 - Easy-axis rotation in ferromagnetic monolayer CrN induced by fluorine and chlorine functionalization (چکیده)
3 - Why does solvent treatment increase the conductivity of PEDOT : PSS? Insight from molecular dynamics simulations (چکیده)
4 - First-principle study of the current–voltage on the β-diketones with alkyl and methoxy groups at the beta position as molecular switches (چکیده)
5 - The protein-stabilizing effects of TMAO in aqueous and non-aqueous conditions (چکیده)
6 - Electrical transport and NDR property on the cis–trans photo-isomerization of (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate as an optical molecular switch; A DFT-NEGF study (چکیده)
7 - Solvent effect on the efficiency of triphenylamine-based dye-sensitized solar cells, molecular approach (چکیده)
8 - Theoretical study on the absorption of carbon dioxide by DBU-based ionic liquids (چکیده)
9 - Does the addition of a heteropoly acid change the water percolation threshold of PFSA membranes? (چکیده)
10 - Evaluation and understanding the performances of various derivatives of carbonyl-stabilized phosphonium ylides in CO2 transformation to cyclic carbonates (چکیده)
11 - Mechanochemical reaction of Al and melamine: a potential approach towards the in situ synthesis of aluminum nitride–carbon nanotube nanocomposites (چکیده)
12 - Computational microscopy study of the granular structure and pH dependence of PEDOT:PSS (چکیده)
13 - Elucidating the morphological aspects and proton dynamics in a hybrid perfluorosulfonic acid membrane for medium-temperature fuel cell applications (چکیده)
14 - Electronic structure and optical properties of novel monolayer gallium nitride and boron phosphide heterobilayers (چکیده)
15 - Seawater desalination using pillared graphene as a novel nano-membrane in reverse osmosis process: nonequilibrium MD simulation study (چکیده)
16 - Morphology and ion diffusion in PEDOT:Tos. A coarse grained molecular dynamics simulation (چکیده)
17 - Synthesis of TiO2-CNT hybrid nanocatalyst and its application in direct oxidation of H2S to S (چکیده)
18 - Electronic and optical properties of boron phosphide/blue phosphorus heterostructures (چکیده)
19 - A first-principles study of aryloxyanthraquinone-based optical molecular switch (چکیده)
20 - Mechanochemical synthesis of nanostructured metal nitrides, carbonitrides and carbon nitride: a combined theoretical and experimental study (چکیده)
21 - Molecular dynamics simulation of amino acid ionic liquids near a graphene electrode: effects of alkyl side-chain length (چکیده)
22 - New experimental evidence about secondary processes in phenylphthalein-dimethylether and 1,1′-bis(p-methoxyphenyl)cyclohexane (چکیده)
23 - The effect of various quantum mechanically derived partial atomic charges on the bulk properties of chloride-based ionic liquids (چکیده)
24 - Proton transfer in acetylacetone and its alpha-halo derivatives (چکیده)
25 - Theoretical design of the cyclic lipopeptide nanotube as a molecular channel in the lipid bilayer, molecular dynamics and quantum mechanics approach (چکیده)
26 - Why is the electroanalytical performance of carbon paste electrodes involving ionic liquid binder higher than paraffinic binders? a simulation investigation (چکیده)
27 - Hybrid Molecular Simulation of Methane Storage inside Pillared Graphene (چکیده)
28 - A Combined Molecular Dynamic and Quantum Mechanic Study of the Solvent and Guest Molecule Effect on the Stability and Length of Heterocyclic Peptide Nanotube (چکیده)
29 - Temperature and pressure dependence of secondary process in an epoxy system (چکیده)
30 - How a protein can remain stable in a solvent with high content of urea: Insights from molecular dynamics simulation of Candida antarcetica lipase B in urea:choline chloride deep eutectic solvent (چکیده)
31 - Synthesis and application of FePt/CNTs nanocomposite as a sensor and novel amide ligand as a mediator for simultaneous determination of glutathione, nicotinamide adenine dinucleotide and tryptophan (چکیده)
32 - FePt3/CoFe2O4 core/shell nanostructures and their magnetic properties (چکیده)
33 - A simple recoverable titration method for quantitative characterization of amine-functionalized carbon nanotubes (چکیده)
34 - Studies of structural, dynamical, and interfacial properties of 1-alkyl-3-methylimidazolium iodide ionic liquids by molecular dynamics simulation (چکیده)
35 - The extent of molecular orientation at liquid/vapor interface of pyridine and its alkyl derivatives by molecular dynamics simulation (چکیده)
36 - Kinetics and mechanism of 2-pyridylacetic acid pyrolysis in the gas phase: A joint experimental and theoretical study (چکیده)
37 - A joint experimental and computational study on the kinetic and mechanism of diallyl disulfide pyrolysis in the gas phase (چکیده)
38 - The nature of intramolecular hydrogen bond in 2-nitromalonaldehyde (چکیده)
39 - Computation of some thermodynamic properties of nitrogen using a new (چکیده)
40 - A molecular dynamics study on the role of attractive and repulsive forces in internal energy, internal pressure and structure of dense fluids, (چکیده)
41 - Evaluation of high-frequency elastic moduli and shear relaxation time of the Lennard-Jones fluid using three known analytical expressions for radial distribution function (چکیده)
42 - An Accurate Expression for Radial Distribution Function of the Lennard-Jones (چکیده)
43 - Determination of potential energy functions and calculation transport properties of oxygen and nitri (چکیده)
44 - Prediction of surface tension of HFD-like fluids using the Fowler’s approximation (چکیده)
45 - Determination of potential energy functions of CO-CO, CO2-CO2, and N2O-N2O and calculation of their (چکیده)
46 - A molecular dynamics study on the role of attractive and (چکیده)
