Keywords: حالت برانگیخته; Hydrostatic pressure; Magnetic field; Inverse parabolic potential; Excited states; Quantum dot;
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Keywords: حالت برانگیخته; Photodegradation; Coexisting contaminants; Fibrate drugs; Photochemically produced reactive intermediates; Excited states;
Keywords: حالت برانگیخته; Hydrogen bonds; TD DFT; Vibrational spectra; Blue shifted; Excited states;
Keywords: حالت برانگیخته; Excited states; Wave function analysis; Transition metal complexes; Luminescent iridium complexes; Ruthenium tris-diimine complexes; Rhenium carbonyl diimine complexes;
Keywords: حالت برانگیخته; Porphyrin fullerene dyad; Electronic structures; Excited states; Density functional theory; Time dependent density functional theory;
Keywords: حالت برانگیخته; Fullerene derivatives; Electronic structures; Excited states; Optical properties; Organic solar cells;
Keywords: حالت برانگیخته; Conical intersection; Crystal structure refinement; DFT calculations; Excited states; Quinaldic acid;
Protonated serotonin: Geometry, electronic structures and photophysical properties
Keywords: حالت برانگیخته; Photophysics; Excited states; Protonated; CC2; MP2 methods;
Keywords: حالت برانگیخته; Excited states; Particle-particle random phase approximation; Density fitting; Jacobi-Davidson eigensolver;
Keywords: حالت برانگیخته; Time-dependent density functional method (TD DFT); Excited states; Vibrational spectra; Electronic spectra; Blue shifted hydrogen bonds;
Optically tunable magneto-capacitance based on electron-hole pairs in organic electronic devices
Keywords: حالت برانگیخته; Magneto-capacitance; Excited states; Line-shape; Spin-exchange interaction; Electron-hole pairs;
Keywords: حالت برانگیخته; DNA bases; Excited states; TDDFT; Quantum Chemical Topology; Electron density; Conical intersections;
Chemical bonding alteration upon electronic excitation in transition metal complexes
Keywords: حالت برانگیخته; Transition metals; Excited states; Ligand dissociation; Photo-isomerization; Photo-switches; NO linkage isomerism;
Keywords: حالت برانگیخته; Valence-bond theory; Valence bond state-correlation diagrams; VBSCD; VBCMD; Bonding models; Charge-shift bonding; Bonding in metal clusters; Quadruple bonding; VB modeling of chemical reactivity; SN2; H-abstraction; PCET; Diels-Alder; P450 hydroxylation;
Keywords: حالت برانگیخته; Fluorescent silver nanocluster; DNA; Saturation spectroscopy; Excited states; Dark state;
Keywords: حالت برانگیخته; CPZ; chlorpromazine; PMZ; promazine; DMCPZ; demethylchlorpromazine; DDMCPZ; didemethylchlorpromazine; CPZSO; chlorpromazine sulfoxide; EPR; electron paramagnetic resonance; Fpg; E. coli formamidopyrimidine DNA glycosylase; Endo III; E. coli endonuclease I
Keywords: حالت برانگیخته; PPC; pigment-protein complex; PSIcc; Photosystem I core complex; PSIIcc; Photosystem II core complex; PsiI-RC; Photosystem II reaction center; LHC-I; plant light-harvesting complex I; LHC-II; plant light-harvesting complex II; LH1; bacterial light-harvest
Keywords: حالت برانگیخته; Excited states; Benchmark; Exchange-correlation functionals; Triplets;
Keywords: حالت برانگیخته; Quantum Monte Carlo; Fixed-node approximation; Zinc porphyrin; Excited states;
Keywords: حالت برانگیخته; Electronic structure; Organic photovoltaics; Squaraine dyes; Open-circuit voltage; Excited states; Charge transfer;
Keywords: حالت برانگیخته; Excited states; Photochemistry; Light-harvesting molecules; CASPT2; Dye-sensitised solar cells;
Keywords: حالت برانگیخته; Excited states; Theoretical spectroscopy; Ordered water; CASPT2; Ï-Stacked water;
Keywords: حالت برانگیخته; Multiconfigurational methods; Double coherence; Excited states; Polarization continuum model;
Keywords: حالت برانگیخته; Electromer; Organic light-emitting diodes; Excited states; Electroluminescence; Photoluminescence;
Keywords: حالت برانگیخته; Atomic properties; Electronic structure; Excited states; Variational method;
Keywords: حالت برانگیخته; Bilin chromophores; Photoreceptor proteins; Fluorescent proteins; Excited states; Quantum chemistry;
Keywords: حالت برانگیخته; Para-nitroaniline; Density Functional Theory; Dipole moment; Excited states; Excitation energies; Delta-SCF;
Optical spectra and excited state relaxation dynamics of Sm2+ ions in SrCl2, SrBr2 and SrI2 crystals
Keywords: حالت برانگیخته; Lanthanide ions; Optical spectroscopy; Divalent samarium; Excited states; Strontium halides;
A photophysical and spectroelectrochemical study on N-phenyl-carbazoles and their oxidized species
Keywords: حالت برانگیخته; Carbazole; Photophysics; Excited states; Mixed valence; Electroluminescent materials;
Photophysics, photochemistry and thermally-induced redox reactions of a (Pterin)rhenium(I) complex
Keywords: حالت برانگیخته; Rhenium complex; Photochemistry; Excited states; Pterin; TD-DFT;
Generalization of the variational principle and the Hohenberg and Kohn theorems for excited states of Fermion systems
Keywords: حالت برانگیخته; Excited states; Density functional theory; Variational theorem; Hohenberg and Kohn theorems;
Photoionization cross sections of the excited 3s3p 3Po state for atomic Mg
Keywords: حالت برانگیخته; Photoionization; Mg; Excited states; R-matrix method;
A generalized Brillouin theorem (GBT)-like implementation to optimize Valence Bond wave function for excited states
Keywords: حالت برانگیخته; Valence Bond; Excited states; Electronic structure; Super-CI; Generalized Brillouin theorem;
A theoretical study on the photodissociation mechanism of acetyl fluoride (CH3C(O)F) involving S0, S1, and T1 states
Keywords: حالت برانگیخته; Photodissociation dynamics; Excited states; Intersystem crossing; Acetyl fluoride;
Synthesis, photophysical and computational studies of two lophine derivatives with electron-rich substituents in the 2-position
Keywords: حالت برانگیخته; Lophines; Synthesis; Absorption; Emission; Excited states; Computational;
Low-lying electronic excited states and fundamental infrared intensities for ozone: The QTAIM/CCFDF model
Keywords: حالت برانگیخته; QTAIM/CCFDF; Excited states; Infrared intensities; SAC-CI; Atomic polar tensor;
Excitation spectra of Ag3-DNA bases complexes: A benchmark study
Keywords: حالت برانگیخته; Fluorescent silver nanoclusters; DNA; DFT; TDDFT; Excited states;
Algebraic diagrammatic construction for the polarization propagator with spin-orbit coupling
Keywords: حالت برانگیخته; Spin-orbit coupling; Algebraic diagrammatic construction; Excited states;
Photophysical behavior of a potential drug candidate, trans-[2-(4-methoxystyryl)]quinoline-1-oxide tuned by environment effects
Keywords: حالت برانگیخته; Styryl derivatives; pKa*; TD DFT calculations; Excited states; Lifetimes;
Discrimination of 1,1-difluoroethylene nuclear spin isomers in the presence of non-adiabatic coupling terms
Keywords: حالت برانگیخته; Nuclear spin isomers; Quantum dynamics; Excited states; Ethylene derivative;
Quasiparticle approximation electronic structure of the Ge/Si heterojunction to correct the local-density approximation band alignments
Keywords: حالت برانگیخته; Ge/Si; Band offsets; DFT; Excited states; LDA-1/2;
Colliding the hydrocarbon building blocks of astrochemical polycyclic aromatic hydrocarbons with 8Â keV He+ and H2+ ions: Luminescence from methane, acetylene, benzene and naphthalene
Keywords: حالت برانگیخته; keV collision; Methane; Acetylene; Benzene; Naphthalene; Collision induced emission; Excited states; H2+; He+;
On the calculation of ÎãSË2ã for electronic excitations in time-dependent density-functional theory
Keywords: حالت برانگیخته; Time-dependent density-functional theory (TDDFT); Excited states; Open-shell molecules; Spin-contamination;
Participation of electronic excited states in the positronium formation mechanism in the Gd(III) pentakis (picrate) complexes with imidazolium countercations
Keywords: حالت برانگیخته; Positronium formation; Lanthanide complexes; Luminescence; Excited states;
Potential energy surface of excited semiconductors: Graphene quantum dot and BODIPY
Keywords: حالت برانگیخته; Graphene; BODIPY; Water; Binding energy; TDDFT; Excited states;
Luminescence and excited state dynamics in Bi3+-doped LiLaP4O12 phosphates
Keywords: حالت برانگیخته; Photoluminescence; Time-resolved spectroscopy; Excited states; Bi3+ centers; LiLaP4O12; Bi powders;
Peculiarities of magnetic properties of Nd3+ ions in the Nd0.5Gd0.5Fe3(BO3)4 crystal in the optically excited states 4(F7/2 + S3/2) and (4G9/2 + 2K13/2 + 4G7/2)
Keywords: حالت برانگیخته; f-f transitions; Nd3+ ion; Excited states; Local magnetic properties
Changes of the local magnetic properties of the optically excited Nd3+ ions and their manifestation in the near IR spectra of the Nd0.5Gd0.5Fe3(BO3)4 crystal
Keywords: حالت برانگیخته; f–f transitions; Nd3+ ion; Excited states; Local magnetic properties
GPView: A program for wave function analysis and visualization
Keywords: حالت برانگیخته; Computational chemistry; Software; Molecular orbitals; Electronic structures; Excited states;
Effect of CH3OH on the luminescent properties of the [Zn(sfdb)(bpy)(H2O)]n · 0.5nCH3OH metal-organic framework
Keywords: حالت برانگیخته; Luminescent metal-organic frameworks; Hydrogen bond; Excited states; Time-dependent density functional theory;