Keywords: تقاطع مخروطی; Titanium dioxide; Singlet oxygen; Titanium peroxide; Conical intersection;
مقالات ISI تقاطع مخروطی (ترجمه نشده)
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Keywords: تقاطع مخروطی; matrix isolation; infrared spectroscopy; azoles; DFT; CASSCF; conical intersection;
Keywords: تقاطع مخروطی; Conical intersection; Crystal structure refinement; DFT calculations; Excited states; Quinaldic acid;
Keywords: تقاطع مخروطی; Dirac equation; Graphene; Kinetic equations; Conical intersection; Landau-Zener formula;
Keywords: تقاطع مخروطی; Time-derivative coupling; Nonadiabatic coupling matrix element; Nonadiabatic molecular dynamics; Ab initio multiple spawning; Conical intersection; Trivial unavoided crossing;
Keywords: تقاطع مخروطی; Photodissociation; Conical intersection; Geometric phase; Topological unwinding of wavefunctions;
Keywords: تقاطع مخروطی; Intermolecular charge transfer; Relaxed scans; Conical intersection; Saddle point
Mapping of the light-induced conical intersections in the photoelectron spectra of K2 molecules
Keywords: تقاطع مخروطی; Photoelectron spectroscopy; Conical intersection; Photoionization;
A computational investigation on the photo-isomerization of 2,4,6-octatriene and its UV-visible spectrum
Keywords: تقاطع مخروطی; Photoisomerization; UV-visible spectrum; Ab initio; Dynamics; Conical intersection;
Combined gradient projection/single component artificial force induced reaction (GP/SC-AFIR) method for an efficient search of minimum energy conical intersection (MECI) geometries
Keywords: تقاطع مخروطی; Conical intersection; Artificial force induced reaction; Gradient projection; Global reaction route mapping; Benzene; Naphthalene;
Phototransformations in m-aminophenol: A theoretical and experimental study
Keywords: تقاطع مخروطی; m-aminophenol; Conical intersection; TDDFT calculations; Excited-states reaction paths;
Ultrafast photochemistry with two product channels: Wavepacket motion through two distinct conical intersections
Keywords: تقاطع مخروطی; Femtosecond photodissociation; Conical intersection; Competing channels;
Monitoring non-adiabatic dynamics in CS2 with time- and energy-resolved photoelectron spectra of wavepackets
Keywords: تقاطع مخروطی; Nonadiabaticity; Conical intersection; Ab initio multiple spawning; Molecular frame photoelectron angular distribution;
Ultrafast isomerization in a difluoroboryl-coordinated molecular switch
Keywords: تقاطع مخروطی; Ultrafast spectroscopy; Ultrafast isomerization; Molecular switch; Azobenzene; Coherent vibrational mode; Conical intersection;
Nonplanar structure of C6H5SCF3 facilitates ÏÏâ-mediated photodissociation reaction on the S1 state
Keywords: تقاطع مخروطی; Nonadiabatic transition; Conical intersection; Predissociation;
Jahn-Teller and pseudo-Jahn-Teller effects in trifluoromethane radical cation
Keywords: تقاطع مخروطی; Jahn-Teller effect; pseudo-Jahn-Teller effect; Conical Intersection; Vibronic dynamics; Decay rate
Photophysics of barrelene: The Jahn-Teller and pseudo-Jahn-Teller effects
Keywords: تقاطع مخروطی; Photo-ionization spectrum; Vibronic coupling; Conical intersection; Decay rate
Nonadiabatic electron wavepacket study on symmetry breaking dynamics of the low-lying excited states of cyclic-B4
Keywords: تقاطع مخروطی; Nonadiabatic transition; Electron dynamics; Symmetry breaking; Boron cluster; Conical intersection; Photoemission;
Photochemistry of the hemiketal form of anthocyanins and its potential role in plant protection from UV-B radiation
Keywords: تقاطع مخروطی; Photochemistry of anthocyanins; Photo-tautomerization; Conical intersection; Quantum mechanics calculations; Plant protection from UV radiation;
Theoretical assignment of the Clements bands of SO2
Keywords: تقاطع مخروطی; SO2 absorption spectrum; Clements bands; Spectral quantization; Conical intersection; Transition dipole moments;
The vibrational Jahn-Teller effect in Eâe systems
Keywords: تقاطع مخروطی; Jahn-Teller; Conical intersection; Distortion; Torsion; Methanol; Methyl cyanide; Piano stool;
Choosing RASSCF orbital active spaces for multiple electronic states
Keywords: تقاطع مخروطی; RASSCF; Excited state; Active space; Conical intersection;
Competing mechanisms of Norrish and Norrish-like reactions in a wide range of systems - From carbonyl compounds to nitrogen oxide donators
Keywords: تقاطع مخروطی; Norrish reaction; SA-CASSCF; Intersystem crossing; Conical intersection; Franck-Condon geometry;
SORCI for photochemical and thermal reaction paths: A benchmark study
Keywords: تقاطع مخروطی; CI; configuration interaction; DDCI; difference-dedicated configuration interaction; SORCI; Spectroscopy ORiented Configuration Interaction; CASSCF; complete active space self-consistent field; CASPT2; complete active space second order perturbation theor
Remarks on phase choices for the electronic wavefunctions when carrying out vibronic or rovibronic energy level and intensity calculations for molecules exhibiting a Jahn-Teller effect
Keywords: تقاطع مخروطی; Born-Oppenheimer wavefunction; Berry phase; Conical intersection; Jahn-Teller effect; Transformation properties;
The effect of light-induced conical intersections on the alignment of diatomic molecules
Keywords: تقاطع مخروطی; Conical intersection; Light-matter interaction; Alignment of diatomic molecules;
Theoretical study of electronic absorption spectroscopy of propadienylidene molecule vis-â-vis the observed diffuse interstellar bands
Keywords: تقاطع مخروطی; DIBs; Vibronic coupling; Conical intersection; Spectroscopy;
Computational study on photo- and thermo-reactions between tetra-tert-butyl-substituted cyclobutadiene and tetrahedrane
Keywords: تقاطع مخروطی; CASSCF; MRMP2; Degeneracy space; Conical intersection; Photochemistry; Tetrahedrane;
Tetra-radical and ionic S1/S0 conical intersections of cyclobutadiene
Keywords: تقاطع مخروطی; Conical intersection; Cyclobutadiene; CASSCF;
The effect of hydration on the photo-deactivation pathways of 4-aminopyrimidine
Keywords: تقاطع مخروطی; Excited states; Hydrogen bonds; Microsolvation; Continuum solvation; Reaction path; Conical intersection;
On the role of conical intersections and their local topography in the photodissociation of the 1-hydroxyethyl radical
Keywords: تقاطع مخروطی; Conical intersection; CH3CHOH; 1-Hydroxyethyl radical; Photodissociation; Rydberg states;
Photochemical and thermal isomerizations of C2h and C2v forms of para-benzoquinone dioxime: A matrix-isolation study
Keywords: تقاطع مخروطی; Para-benzoquinone dioxime; Syn; Anti; Conical intersection; Photochemistry; Matrix isolation
Are the five natural DNA/RNA base monomers a good choice from natural selection?: A photochemical perspective
Keywords: تقاطع مخروطی; DNA photochemistry; Quantum chemistry; Natural evolution; Conical intersection
Assessing solvent effects on the singlet excited state lifetime of uracil derivatives: A femtosecond fluorescence upconversion study in alcohols and D2O
Keywords: تقاطع مخروطی; DNA; Nucleobases; Pyrimidines; Uracil; Thymine; Fluorescence upconversion; Femtosecond; Solvent effect; Excited states; Conical intersection;
Two- and three-state conical intersections in the uracil cation
Keywords: تقاطع مخروطی; Conical intersection; Ab initio; Excited states; Radical cation; Uracil; Multireference methods;
On the Landau-Zener approach to nonadiabatic transitions for a vertical conical intersection
Keywords: تقاطع مخروطی; Conical intersection; Nonadiabatic transitions; Landau-Zener;
Nonadiabatic quantum dynamics of Br2 in solid Ar: A four-dimensional study of the B to C state predissociation
Keywords: تقاطع مخروطی; Predissociation; Bromine; Argon; Vibronic coupling; Crossing seam; Conical intersection; Quantum dynamics; Nonadiabatic transitions;
Effect of opsin on the shape of the potential energy surfaces at the conical intersection of the Rhodopsin chromophore
Keywords: تقاطع مخروطی; Conical intersection; Rhodopsin; Photoisomerization;
UV photodissociation of N-methylpyrrole: The role of 1ÏÏâ states in non-hydride heteroaromatic systems
Keywords: تقاطع مخروطی; N-methylpyrrole; Photodissociation; Conical intersection; Non-adiabatic dynamics; Velocity map imaging;
A new formulation of the phase change approach in the theory of conical intersections
Keywords: تقاطع مخروطی; Phase change; Conical intersection;
The photophysics of 7H-adenine: A quantum chemical investigation including spin-orbit effects
Keywords: تقاطع مخروطی; Multi-reference configuration Interaction; Spin-orbit coupling; Conical intersection; Fluorescence; Phosphorescence;
Quantum dynamics through conical intersections in macrosystems: Combining effective modes and time-dependent Hartree
Keywords: تقاطع مخروطی; Nonadiabatic quantum dynamics; Conical intersection; Effective modes; MCTDH; System-environment splitting;
Quantum separation of para- and ortho-fulvene with coherent light: The influence of the conical intersection
Keywords: تقاطع مخروطی; 82.50.Nd; 82.30.Qt; 31.50.Gh; Nuclear spin; Wavepacket interferometry; Conical intersection; Fulvene;
Intersystem crossing at singlet conical intersections
Keywords: تقاطع مخروطی; Intersystem crossing; Conical intersection; Pyrrole; Ethylene; Toluene; Photo-dissociation; Spinorbit coupling
Quantum wavepacket dynamics for time-resolved photoelectron spectroscopy of the NO2 conical intersection
Keywords: تقاطع مخروطی; 82.53.Kp; Femtosecond dynamics; Nonadiabatic dynamics; Conical intersection; Time-resolved photoelectron spectroscopy; Nitrogen dioxide;
Electronic structure of the photoactive yellow protein chromophore: Ab initio study of the low-lying excited singlet states
Keywords: تقاطع مخروطی; PYP; PYP chromophore; Excited states; cis–trans isomerisation; CC2 method; EOM-CCSD method; Conical intersection; Polarization; Effects of the protein environment
The nature of the S1/S0 conical intersection of fulvene
Keywords: تقاطع مخروطی; Fulvene; cis-trans Isomerization; Conical intersection;
Classical description of the dynamics and time-resolved spectroscopy of nonadiabatic cis-trans photoisomerization
Keywords: تقاطع مخروطی; Mapping formulation; Femtosecond spectroscopy; cis-trans Photoisomerization; Conical intersection; Mixed quantum classical; Nonadiabatic; Wave packet dynamics;
Multi-mode vibronic interactions in the five lowest electronic states of the fluorobenzene radical cation
Keywords: تقاطع مخروطی; Multi-mode dynamics; Photoelectron spectrum; Vibronic coupling; Fluorobenzene; Conical intersection;
High resolution electronic study of 16O14N16O, 16O14N18O and 18O14N18O: A rovibronic survey covering 11Â 800-14Â 380Â cmâ1
Keywords: تقاطع مخروطی; High resolution spectroscopy; Electronic spectroscopy; NO2 isotopologues; Conical intersection; Symmetry considerations;