Keywords: مانع انرژی; Metal-organic frameworks; Luminescent; Aniline; Slow magnetic relaxation; Energy barrier;
مقالات ISI مانع انرژی (ترجمه نشده)
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Keywords: مانع انرژی; NEB; CI-NEB; AutoNEB; Transition state; Energy barrier; Python; DFT;
Keywords: مانع انرژی; Oxidation mechanism; Density functional theory; Thermodynamics; Energy barrier;
Keywords: مانع انرژی; Buckling; Spherical shells; Cylindrical shells; Imperfections; Energy barrier; Knockdown factors;
Keywords: مانع انرژی; Nanocomposite magnets; Energy barrier; Magnetization reversal; Coercivity;
Keywords: مانع انرژی; Endohedral complexes; Isomerization; Transition state; Energy barrier; Optical spectrum;
Keywords: مانع انرژی; Squaraine dyes; Far-red sensitization; Dye-sensitized solar cells; TD-DFT calculation; Energy barrier;
Butterfly shaped tetranuclear dysprosium compound displaying slow magnetic relaxation features
Keywords: مانع انرژی; Tetranuclear dysprosium; Slow magnetic relaxation; Ferromagnetic interaction; Butterfly; Energy barrier;
Keywords: مانع انرژی; Atropisomerism; Rotational conformers; Variable-temperature NMR; Energy barrier; Low temperature HPLC;
Keywords: مانع انرژی; Spherical shell stability; Energy barrier; Design buckling load; Asymptotic method;
The theoretical study of substituent and charge effects in the conformational transformation process of molecular machine unit spiropyran
Keywords: مانع انرژی; Spiropyran; Merocyanine; Isomerization; Energy barrier; Transition state; Substituent;
Keywords: مانع انرژی; Nano-inclusions; Bilayer-membranes; Effective pair-potential; Classification; Energy barrier; Coagulation phenomenon;
Keywords: مانع انرژی; Esterase; Cocaine; Binding process; Energy barrier;
Keywords: مانع انرژی; Li-Si alloys; Strain; Migration; Energy barrier;
Keywords: مانع انرژی; W-Ti alloy; Mechanical properties; Solution energy; Energy barrier; The first wall; First principles study;
Keywords: مانع انرژی; Polyaniline; Carbon nanotube; Selective doping; Energy barrier;
Keywords: مانع انرژی; Dual-scale surface roughness; Structured sidewalls; Superhydrophobic stability; Energy barrier;
Keywords: مانع انرژی; Fuel cells; Anion exchange membrane; Alkaline stability; Energy barrier; Hofmann Elimination; Nucleophilic substitution;
Keywords: مانع انرژی; Energy barrier; Disjoining pressure; Flotation rate equation; Bubble-particle interaction; Liberation; Contact angle;
Keywords: مانع انرژی; Organic light-emitting diodes; Interfacial doping; Energy barrier
Keywords: مانع انرژی; Bacteria; Adhesion; Deposition; Roughness; Appendages; Surface; Interaction; Energy barrier; Potential; Waste water
Keywords: مانع انرژی; Flotation; Energy barrier; Roughness effect; Surface forces
Keywords: مانع انرژی; Anisotropic wetting; Machined surfaces; Roughness; Contact angle; Energy barrier;
Keywords: مانع انرژی; Phase-field; Wetting transitions; Energy barrier; Superhydrophobicity; Superoleophobicity;
Keywords: مانع انرژی; FT-ICR-MS; Reaction mechanism; Rearrangement; Energy barrier
Keywords: مانع انرژی; Membrane fouling; Membrane bioreactor; Critical ionic strength; Energy barrier;
Keywords: مانع انرژی; Crystal forces; Atropisomer; Intrinsic supersaturation; Energy barrier; Crystallization tendency; Daclatasvir
Keywords: مانع انرژی; Membrane bioreactor; Membrane fouling; XDLVO theory; Energy barrier; Short-range interactions;
Keywords: مانع انرژی; Normal mode analysis; Elastic network model; Torsion angle; Conformation change; Allostery; Energy barrier;
Two Ln4 clusters based complexes exhibiting magnetocaloric effect and magnetic dynamics behaviors
Keywords: مانع انرژی; Magnetocaloric effect; Magnetic dynamics behaviors; Tetranuclear; Ln-based clusters; Energy barrier;
Local chemical ordering within the incubation period as a trigger for nanocrystallization of a highly supercooled Ti-based liquid
Keywords: مانع انرژی; Nucleation; Supercooled liquid; Metallic glass; Chemical inhomogeneity; Energy barrier;
Atomistic modeling and experimental studies of radiation damage in monazite-type LaPO4 ceramics
Keywords: مانع انرژی; Radiation damage; Ceramic materials; Molecular dynamics; Threshold displacement energy; Energy barrier; Irradiation experiments; Nuclear waste management;
TiO2 photoanode surface modification via combined action of samarium and titanium salt in dye-sensitized solar cells
Keywords: مانع انرژی; Dye-sensitized solar cells; Electron recombination; Surface state density; Energy barrier;
585 divacancy-defective germanene as a hydrogen separation membrane: A DFT study
Keywords: مانع انرژی; Hydrogen separation; 585 germanene; DFT; Energy barrier; Selectivity and permeance;
Numerical Study of Wetting Transitions on Biomimetic Surfaces Using a Lattice Boltzmann Approach with Large Density Ratio
Keywords: مانع انرژی; wetting transitions; biomimetic surfaces; energy barrier; gravity effect; numerical study; lattice Boltzmann method;
One new planar Dy4 compound: Synthesis, structure and its magnetic dynamics behaviors
Keywords: مانع انرژی; Tetranuclear dysprosium; Rhombus topology; Ferromagnetic interactions; Slow magnetic relaxation; Energy barrier;
A perspective on Seveso accident based on cause-consequences analysis by three different methods
Keywords: مانع انرژی; AcciMap; Black swan; Energy barrier; Seveso accident; System dynamics;
Enhanced performance of dye-sensitized solar cells based on TiO2/MnTiO3/MgTiO3 composite photoanode
Keywords: مانع انرژی; Coating layer; Hybrid structure; Energy barrier; TiO2 nanosheets
Employing 4-methoxybenzoic acid interfacial-modification to enhance the photovoltaic performance of CdS quantum dot-sensitized solar cells
Keywords: مانع انرژی; CdS quantum dot-sensitized solar cells; Self-assembled monolayers; Energy barrier; Conversion efficiencies
Synthesis, characterization stereochemistry and anti-bacterial evaluation of certain N-acyl-c-3,t-3-dimethyl-r-2,c-6-diphenylpiperidin-4-ones
Keywords: مانع انرژی; N-Acylpiperidin-4-one; NMR spectra; Distorted boat conformation; X-ray structure; Energy barrier; Antibacterial activity
Magnetization reversal of FePt based exchange coupled composite media
Keywords: مانع انرژی; FePt; Magnetic recording media; Exchange coupled composite media; Switching field distribution; Energy barrier; Micromagnetic simulation;
Molecular dynamics simulation on the microstructure of absorption layer at the liquid–solid interface in nanofluids
Keywords: مانع انرژی; Nanofluids; Absorption layer; Molecular dynamics; Mechanism; Energy barrier
Stacking height effect and hydrogen activation calculations on the Co9S8/MoS2 catalyst via computational transition states
Keywords: مانع انرژی; Stacking height; Hydrogen activation; Co9S8/MoS2 catalyst; Energy barrier; Transition states;
The adsorption behaviors of CO and H2 on FeO surface: A density functional theory study
Keywords: مانع انرژی; Density functional theory; H2; CO; FeO surface; Energy barrier;
Tuning the adsorption behaviors and conversions of CHx species on metal embedded graphene surfaces
Keywords: مانع انرژی; First-principles calculations; Adsorption behavior; Conversion process; Hydrogenation reaction; Energy barrier;
A new phase of ThC at high pressure predicted from a first-principles study
Keywords: مانع انرژی; Phase transition; Energy barrier; Phonons; First-principles calculations
Anisotropy in oxidation of zirconium surfaces from density functional theory calculations
Keywords: مانع انرژی; DFT; Zirconium; Oxidation; Energy barrier; NEB;
Multifunctional alumina/titania hybrid blocking layer modified nanocrystalline titania films as efficient photoanodes in dye sensitized solar cells
Keywords: مانع انرژی; Dye sensitized solar cells; Multifunctional alumina/titania; Hybrid blocking layer; Interfacial modification; Energy barrier;
Synthesis, characterisation, stereochemistry and dynamic NMR studies of N-nitroso and N-formyl-t-3-isopropyl-r-2,c-6-bis(4-methoxyphenyl)piperidin-4-ones
Keywords: مانع انرژی; Piperidin-4-ones; N-nitroso; N-formyl; Alternate chair; Twist boat; Energy barrier
Conformational preferences of 3,4-dihydroxyphenylacetic acid (DOPAC)
Keywords: مانع انرژی; 3,4-Dihydroxyphenylacetic acid (DOPAC); Matrix-isolation infrared spectroscopy; Quantum chemical calculations; Potential energy surface; Natural Bond Orbital analysis; Energy barrier