Keywords: سطح انرژی بالقوه; 1-Dimethylamino-1-silacyclohexane; Synthesis; Gas electron diffraction; Quantum chemical calculations; Raman spectroscopy; Potential energy surface;
مقالات ISI سطح انرژی بالقوه (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
Keywords: سطح انرژی بالقوه; Neural network; Potential energy surface; Molecular dynamics; Machine learning;
Keywords: سطح انرژی بالقوه; Cyclopentadienyl; Oxidation; Potential energy surface; Ab initio calculations; RRKM - master equation; Rate constants;
Keywords: سطح انرژی بالقوه; Dimethoxymethane; Oxymethylene ethers; Potential energy surface; Low-temperature oxidation; Jet-stirred reactor;
Keywords: سطح انرژی بالقوه; Cyclopentadienyl; Hydroxyl; Potential energy surface; RRKM-master equation; Rate constants;
Keywords: سطح انرژی بالقوه; B3LYP; Becke Three-Parameter Lee-Yang-Parr; B3LYP-D3; Becke Three-Parameter Lee-Yang-Parr method with Grimme's corrections for Van der Walls forces; CENAPAD-SP; Centro Nacional de Processamento de Alto Desempenho do Estado de São Paulo; DFT; density fu
Keywords: سطح انرژی بالقوه; Methanimine; Potential energy surface; Catalytic effect; Substituent effect;
Keywords: سطح انرژی بالقوه; CCSD(T)/CBS; Potential energy surface; DFT-D3; Naphthalene dimer; Azulene dimer;
Keywords: سطح انرژی بالقوه; van der Waals interaction; Density functional theory; Potential energy surface; Graphene; Hexagonal boron nitride;
Keywords: سطح انرژی بالقوه; DFT; Fluoride ion sensor; HOMO-LUMO energy gap; Potential energy surface; Proton transfer;
Keywords: سطح انرژی بالقوه; VOC; SOA; Acetonitrile; Radical hydroxyl; Reaction pathway; Potential energy surface;
Keywords: سطح انرژی بالقوه; Structural prediction; Potential energy surface; Hydrogen bond; Secondary structure; Computational efficiency;
Keywords: سطح انرژی بالقوه; STM; Scanning tunneling microscopy; STS; Scanning tunneling spectroscopy; IETS; Inelastic electron tunneling spectroscopy; EELS; Electron energy loss spectroscopy; SFG; Sum-frequency generation spectroscopy; NMR; Nuclear magnetic resonance; XRD; X-ray dif
The role of metal substitution in the promiscuity of natural and artificial carbonic anhydrases
Keywords: سطح انرژی بالقوه; B3LYP; Becke 3 parameter Lee - Yang - Parr functional; CA; carbonic anhydrase; CHARMM; Chemistry at HARvard Molecular Mechanics; DFT; density functional theory; FF; force field; MD; Molecular Dynamics; NAMD; Nanoscale Molecular Dynamics; NBO; Natural
Keywords: سطح انرژی بالقوه; Self-assembly; Potential energy surface; 00-01; 99-00;
Keywords: سطح انرژی بالقوه; Atomic clusters; Gupta potential; Global optimization; Potential range; Potential energy surface;
Keywords: سطح انرژی بالقوه; Nested Sampling; Alanine dipeptide; Molecular dynamics; Potential energy surface; Heat capacity;
Keywords: سطح انرژی بالقوه; Potential energy surface; Super-heavy nuclei; Pseudo-symplectic model; General collective model;
Keywords: سطح انرژی بالقوه; Potential energy surface; Neural networks; Atomic Simulation Environment (ASE); Density functional theory; Zernike polynomials;
Keywords: سطح انرژی بالقوه; Graphene; StoneâWales defects; Transformation path; Potential energy surface; Molecular dynamics;
Keywords: سطح انرژی بالقوه; Graphene; Stone-Wales defects; Molecular dynamics; Potential energy surface
Keywords: سطح انرژی بالقوه; CLD; Cartesian Langevin dynamics; CS; canonical sampling; MC; Monte Carlo; MD; molecular dynamics; MSM; Markov state model; PCA; principal component analysis; PES; potential energy surface; PIGS; Progress Index-Guided Sampling; REX; replica exchange; RMSD
Keywords: سطح انرژی بالقوه; Reaction mechanism; (CH3)3Al (TMA); O2; H2O and dimethylaluminum (DMA) DFT (B3LYP); (U)CCSD(T); Potential energy surface;
Keywords: سطح انرژی بالقوه; YFDDNAMVPSNQOS-UHFFFAOYSA-N; VAZCGPKBTXBBBL-UHFFFAOYSA-N; LPIITXUFJOHMMG-UHFFFAOYSA-N; UTIBQDAFCOZDDI-UHFFFAOYSA-N; Transition metal complex; Density functional theory; Potential energy surface; Reduction potential; Structure-energy relationship;
Keywords: سطح انرژی بالقوه; Perfluoropropionic acid; Density functional theory; Potential energy surface; Rate constant;
Keywords: سطح انرژی بالقوه; Ramachandran; Secondary structure; Amino acid; DFT; Potential energy surface
Keywords: سطح انرژی بالقوه; Hydrogen bond; Mechanical anharmonicity; Electrical anharmonicity; Potential energy surface; Spectral density; Linear response theory
Keywords: سطح انرژی بالقوه; Ab initio calculations; Density functional theory; Potential energy surface; Reaction path; Valley-ridge inflection point;
Keywords: سطح انرژی بالقوه; Graphics processing unit acceleration; Chemical reactive dynamics; Potential energy surface; Modified Shepard interpolation scheme;
A new accurate potential energy surface for HeTiO system and rotational quenching of TiO due to He collisions
Keywords: سطح انرژی بالقوه; Potential energy surface; Rotational quenching; Cross section; Rate coefficient;
Intramolecular hydrogen bonding promoted excited state double proton transfer mechanism based on a typical molecule: Porphycene
Keywords: سطح انرژی بالقوه; Excited state intramolecular proton transfer; Electronic Spectrum; Frontier molecular orbital; Potential energy surface;
Diffusion of hydrogen into and through γ-iron by density functional theory
Keywords: سطح انرژی بالقوه; Gamma iron; Hydrogen embrittlement; Hydrogen diffusion; Potential energy surface; Surface relaxation; Density functional theory;
Mechanism and kinetics for the reaction of fulminic acid, HCNO, with an amino radical, NH2
Keywords: سطح انرژی بالقوه; Reaction mechanism; NH2 radical; Fulminic acid HCNO; Potential energy surface; RRKM master equation;
Density functional theory study on the geometric and electronic structures of Fe2O2 and the reaction of Fe2â¯+â¯O2
Keywords: سطح انرژی بالقوه; Density functional calculations; Broken-symmetry approach; Fe2O2; Fe2â¯+â¯O2; Potential energy surface;
Exploration for the stabilities of CHN7 and CN7â: A theoretical study on the formation and dissociation mechanisms
Keywords: سطح انرژی بالقوه; Potential energy surface; Reaction mechanism; Nitrogen-rich compound; Quantum chemistry;
Rotational cross sections and rate coefficients of aluminium monoxide AlO(X2Σ+) induced by its collision with He(1S) at low temperature
Keywords: سطح انرژی بالقوه; CCSD(T); Potential energy surface; Inelastic rotational collision; Close coupling; Cross sections; Collisional rate coefficients;
The weakly bound Ar-N2O complex: A new potential energy surface and microwave spectrum
Keywords: سطح انرژی بالقوه; Potential energy surface; Bound states; CCSD(T); Ar-N2O;
Quasi-classical dynamics investigations of the Fâ¯+â¯D2Oâ¯ââ¯DFâ¯+â¯OD reaction on a full dimensional accurate potential energy surface
Keywords: سطح انرژی بالقوه; Abstraction reaction; Mode specificity; Reaction dynamics; Intramolecular vibrational relaxation; Potential energy surface;
Dehydrogenation involved Coulomb explosion of molecular C2H4FBr in an intense laser field
Keywords: سطح انرژی بالقوه; Dissociative double ionization; Potential energy surface; Femtosecond laser pulses;
X-ray, DFT, FTIR and thermal study of the antimicrobial N-benzenesulfonyl-1H-1,2,3-benzotriazole
Keywords: سطح انرژی بالقوه; N-benzenesulfonyl benzotriazole; Trypanosoma cruzi; 3D structure; FTIR; Thermal analysis; NBSBZT; N-benzenesulfonyl-1H-1,2,3-benzotriazole; BZT; Benzotriazole; SCXRD; Single Crystal X-ray Diffraction; XRPD; X-ray Powder Diffraction; DFT; Density Functiona
Decomposition of acetic acid over Ru and Ru/MgO catalyst clusters under DFT framework
Keywords: سطح انرژی بالقوه; Acetic acid; Density functional theory; Potential energy surface; Ru; Ru/MgO; Kinetics; Reaction mechanisms;
Computational studies at the density functional theory (DFT) level about the surface functionalization of hexagonal monolayers by chitosan monomer
Keywords: سطح انرژی بالقوه; DFT; density functional theory; GGA; generalized gradient approximation; BSSE; basis set superposition error; RI; resolution of identity; CNT; carbon nanotube; h-BN; hexagonal boron-nitride; SPE; single point energy; PES; potential energy surface; SW; Sto
Potential energy surface, dipole moment surface and the intensity calculations for the 10 µm, 5 µm and 3 µm bands of ozone
Keywords: سطح انرژی بالقوه; Ozone; Potential energy surface; Dipole moment surfaces; Line intensities; ab initio Calculations;
Metal chelating ability and antioxidant properties of Curcumin-metal complexes - A DFT approach
Keywords: سطح انرژی بالقوه; DMSO; Dimethyl Sulfoxide; Cur; Curcumin; CurEN-M2+; Enol Curcumin N â M2+ (where N = 1, 2, and 3: M2+ = Mn2+, Fe2+ and Zn2+); BDE; Bond dissociation energy; IP; Ionization energy; HOMO; Highest Occupied Molecular Orbital; LUMO; Lowest Unoccupied M
Genetic algorithm approach to global optimization of the full-dimensional potential energy surface for hydrogen atom at fcc-metal surfaces
Keywords: سطح انرژی بالقوه; Genetic algorithm; Potential energy surface; Global optimization; Effective Medium Theory;
Collisional rate coefficients of SiH(X2Î ) open-shell molecule induced by its collision with He(1S)
Keywords: سطح انرژی بالقوه; Open-shell; Potential energy surface; Inelastic rotational collision; Cross sections; Close-coupling; Rccsd(t);
Improving analysis of infrared spectrum of van der Waals complex with theoretical calculation: Applied to Xe-N2O complex
Keywords: سطح انرژی بالقوه; Van der Waals complex; Infrared spectrum; Xe-N2O; Potential energy surface; Bound sate calculations;
The effects of water microsolvation on the C2O4â â CO2·CO2â core switching reaction: Perspective from exploration of pathways on the potential energy surfaces of small [(CO2)2(H2O)n]â (n = 1 and 2) clusters
Keywords: سطح انرژی بالقوه; Molecular anion; Potential energy surface; Hydrated anion cluster; Reaction mechanism; Microsolvation;
A quantum-chemical insight into the tunable fluorescence color and distinct photoisomerization mechanisms between a novel ESIPT fluorophore and its protonated form
Keywords: سطح انرژی بالقوه; ESIPT; TD-DFT; Photoisomerization; Fluorescence color; Potential energy surface;
Effect of microsolvation on the OHâ(H2O)n + CH3I rate constant. comparison of experiment and calculations for OHâ(H2O)2 + CH3I
Keywords: سطح انرژی بالقوه; Microsolvation; Direct dynamics simulation; SN2; Reaction kinetics; Rate constant; Potential energy surface;