Keywords: تقاطع های مخروطی; DNA bases; Excited states; TDDFT; Quantum Chemical Topology; Electron density; Conical intersections;
مقالات ISI تقاطع های مخروطی (ترجمه نشده)
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Keywords: تقاطع های مخروطی; Photochemistry; Femtochemistry; Chromophores; Aromatic ketones; Quantum chemistry; Conical intersections; Molecular dynamics; Photochimie; Femtochimie; Chromophores; Cétones aromatiques; Chimie quantique; Intersections coniques; Dynamique moléculaire;
Keywords: تقاطع های مخروطی; Ab initio calculations; Conical intersections; Cytosine; 2,4-Diaminopyrimidine; Excited-state reaction paths; Phototautomerization
Keywords: تقاطع های مخروطی; Electronically nonadiabatic decomposition; Computational chemistry; Energetic salts; Conical intersections; Electronically excited states; CASSCF, CASPT2, CASMP2 calculations;
On the Jahn-Teller effect in the Xâ¼2E electronic ground state of CH3F+
Keywords: تقاطع های مخروطی; Jahn-Teller effect; Vibronic coupling; Conical intersections; Spin-orbit coupling;
Excited-state deactivation of 5-vinyluracil: Effects of π-π conjugation and intramolecular hydrogen bond CH⋯OC
Keywords: تقاطع های مخروطی; Uracil; Derivatives; Conjugation effect; Intramolecular hydrogen bond; Excited-state lifetimes; Conical intersections
On the electronic structure of the ground state of cyclopentoxy. The case for a two coupled state description
Keywords: تقاطع های مخروطی; Conical intersections; Axial configuration; Equitorial configuration; Barrier heights;
On the FCNS â FC(NS) reaction: A matrix isolation and theoretical study
Keywords: تقاطع های مخروطی; Photochemistry; Matrix isolation spectroscopy; Conical intersections; Molecular dynamics simulations; Ab initio computations of excited states; Molecular switches;
Solvent influence on the excited states of the oxo form of barbituric acid and the mechanisms of the out-of-plane non-radiative elongation of the NH bond: A comparative theoretical and experimental study
Keywords: تقاطع های مخروطی; Barbituric acid; Conical intersections; DFT calculations; Emission energies; Excited-state reaction paths; Vertical excitation energies
DFT study of potential energy surfaces and conical intersection structures of Rhenium(I) tricarbonyl diimine complexes
Keywords: تقاطع های مخروطی; Conical intersections; Potential surfaces; Rhenium tricarbonyl diimines;
On the use of reduced active space in CASSCF calculations
Keywords: تقاطع های مخروطی; CASSCF calculations; Excited-state potential energy surface; Conical intersections; Direct molecular dynamics; Benzene photochemistry; Photoactive yellow protein;
Where does the energy go in fs-relaxation?
Keywords: تقاطع های مخروطی; Intramolecular vibrational redistribution; Conical intersections; Internal conversion; Photochemical reactions;
Time-resolved high-harmonic spectroscopy of valence electron dynamics
Keywords: تقاطع های مخروطی; High-harmonic generation; High-harmonic spectroscopy; Attosecond science; Time-resolved spectroscopy; Photochemical dynamics; Photodissociation; Conical intersections; Non-adiabatic dynamics;
Ab initio study of the cyclodimerization of uracil through butane-like and oxetane-like conical intersections
Keywords: تقاطع های مخروطی; Ab initio calculations; Conical intersections; Excited states; Photocyclodimerization; Uracil
Photophysical properties of arylcarbonitrile derivatives: Synthesis, absorption and emission spectra, and quantum chemical studies
Keywords: تقاطع های مخروطی; Aromatic cyanovinyl compounds; DFT; CASSCF; Electronic spectra; Fluorescence spectra; Conical Intersections
Theoretical study of the radiationless deactivation mechanisms of photo-excited thiophene
Keywords: تقاطع های مخروطی; Radiationless deactivation; Conical intersections; Heterocyclic compounds; Photophysics;
Hula-twist cis–trans isomerization: The role of internal forces and the origin of regioselectivity
Keywords: تقاطع های مخروطی; Polyenes; Double-bond isomerization; Potentials; Conical intersections; Branching; Momentum effects
A computational study of radiationless deactivation mechanisms of furan
Keywords: تقاطع های مخروطی; Radiationless deactivation; Conical intersections; Heterocyclic compounds; Photophysics;
Photoinduced disruption of the strong intramolecular H-bond in the enol form of acetylacetone: Mechanisms of radiationless decay
Keywords: تقاطع های مخروطی; Acetylacetone; CC2 method; Conical intersections; Excited states; Linear interpolation;
Non-adiabatic photoisomerization versus photodissociation dynamics of the chiral fluoroethylene derivative (4-methylcyclohexylidene) fluoromethane
Keywords: تقاطع های مخروطی; Wavepacket dynamics; Excited states; Conical intersections; Photodissociation; Photoisomerization;
Effective spectral densities for system-environment dynamics at conical intersections: S2-S1 conical intersection in pyrazine
Keywords: تقاطع های مخروطی; Spectral density; Quantum dynamics; System-bath dynamics; Conical intersections;
The effect of molecular distortions on spin-orbit coupling in simple hydrocarbons
Keywords: تقاطع های مخروطی; Spin-orbit coupling; Ultrafast photochemistry; Conical intersections;
(B + E â b) â e Jahn-Teller and pseudo-Jahn-Teller effects in the spiropentane radical cation
Keywords: تقاطع های مخروطی; Tetragonal system; Jahn-Teller and pseudo-Jahn-Teller effect; Conical intersections; Vibronic spectrum; Nonradiative decay;
Approximate switching algorithms for trajectory surface hopping
Keywords: تقاطع های مخروطی; Surface hopping; Nonadiabatic dynamics; Potential-energy surfaces; Conical intersections; Nonadiabatic coupling terms; Semiempirical methods;
A CASSCF and CASPT2 study of the photochemistry of 1,1- and 1,2-difluoroethylenes
Keywords: تقاطع های مخروطی; Ab initio; Excited states; Conical intersections; Photodissociation;
Conical intersections and strong nonadiabatic coupling effects in singlet-excited acetylene: An ab initio quantum dynamical study
Keywords: تقاطع های مخروطی; Conical intersections; Nonadiabatic dynamics; Wave-packet propagation; Acetylene;
Ultrafast dissociation pathways of diphenylmethyl chloride to generate reactive carbo cations
Keywords: تقاطع های مخروطی; 31.15.Ar; 31.50.Df; 31.50.Gh; 82.20.Bc; 82.20.Kh; 82.50.âm; Quantum dynamics; Conical intersections; Photodissociation; Ab initio calculations of excited PES; Carbo cations; Charge transfer processes;
Excited electronic states and photophysics of uracil-water complexes
Keywords: تقاطع های مخروطی; Radiationless decay; Conical intersections; Uracil; Ab initio; Multireference configuration interaction; Water; Hydrogen bond; Excited states; Photoinitiated processes;
Locating conical intersections relevant to photochemical reactions
Keywords: تقاطع های مخروطی; Conical intersections; Longuet-Higgins loop; Butadiene; Cyclobutene; Bicyclobutane;
Implementation of surface hopping molecular dynamics using semiempirical methods
Keywords: تقاطع های مخروطی; Surface hopping; Molecular dynamics; Potential-energy surfaces; Conical intersections; Nonadiabatic coupling terms; Semiempirical methods;
Role of vibrational energy relaxation in the photoinduced nonadiabatic dynamics of pyrrole at the 1ÏÏâ-S0 conical intersection
Keywords: تقاطع های مخروطی; Conical intersections; Pyrrole; Dissipation; Vibrational relaxation;
Wavelength-independent ultrafast dynamics and coherent oscillation of a metal-carbon stretch vibration in photodissociation of Cr(CO)6 in the region of 270-345Â nm
Keywords: تقاطع های مخروطی; Conical intersections; Coherent oscillations; Femtochemistry; Jahn-Teller effect; Kasha rule; Potential energy surfaces; Pseudorotation;
Jahn-Teller and related conical intersections in the benzene radical cation and the monofluoro derivate
Keywords: تقاطع های مخروطی; 31.50.Gh; 31.30.Gs; 34.30.+h; 33.60.-q; 33.50.-j; 34.50.Ez; 31.50.Df; 31.70.Hq; 33.20.TpJahn-Teller effect; Nonadiabatic effects; Conical intersections; Nonradiative transitions; Ultrafast internal conversion; Photoelectron spectra; Benzene and benzenoid
On the Jahn–Teller and pseudo-Jahn–Teller effects in the photoelectron spectrum of cyclopropane
Keywords: تقاطع های مخروطی; Jahn–Teller and pseudo-Jahn–Teller effects; Conical intersections; Nonadiabatic coupling
Water effect on the excited-state decay paths of singlet excited cytosine
Keywords: تقاطع های مخروطی; Cytosine; Photophysics; Computations; Solvation; Conical intersections
The photodissociation of ozone: A quasi-classical approach to a quantum dynamics problem
Keywords: تقاطع های مخروطی; Ozone photodissociation; Wavepacket dynamics; Conical intersections; Trajectory surface hopping; Quasi-classical dynamics
A model Hamiltonian to simulate the complex photochemistry of benzene
Keywords: تقاطع های مخروطی; Benzene photochemistry; Wavepacket dynamics; Vibronic coupling; Conical intersections
Multi-state vibronic interactions in the fluorobenzene radical cation: The importance of quadratic coupling terms
Keywords: تقاطع های مخروطی; Multi-mode dynamics; Vibronic coupling; Electron spectra; Fluorobenzene; Conical intersections;
Transition state spectroscopy of open shell systems: Angle-resolved photodetachment spectra for the adiabatic singlet states of OHF
Keywords: تقاطع های مخروطی; Transition state spectroscopy; Ab initio; Potential energy surface; Conical intersections; Reaction dynamics
Multistate and multimode vibronic dynamics: The Jahn-Teller and pseudo-Jahn-Teller effects in the ethane radical cation
Keywords: تقاطع های مخروطی; Jahn-Teller and pseudo-Jahn-Teller effects; Conical intersections; Nonadiabatic transitions; Ethane radical cation; Photoelectron spectroscopy;
A “square-root” method for the density matrix and its applications to Lindblad operators
Keywords: تقاطع های مخروطی; Decoherence; Lindblad operators; Landau-Zener crossing; Conical intersections; Non-Markovian processes;
Ultrafast excited-state charge transfer at a conical intersection: effects of an environment
Keywords: تقاطع های مخروطی; Photochemistry; Solvent effects; Conical intersections;
Exploring conical intersection spaces using pseudo-dynamics and band optimization: a novel strategy
Keywords: تقاطع های مخروطی; Pseudo-dynamics; Conical intersections; Band optimization; Ethylene; Retinal;
Femtosecond fluorescence up-conversion spectroscopy of adenine and adenosine: experimental evidence for the ÏÏ* state?
Keywords: تقاطع های مخروطی; Photochemical dynamics; Radiationless transitions; Conical intersections; Fluorescence lifetimes; Nucleic acid bases; Adenine; Adenosine;