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)
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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; Valleyâridge 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;