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First principle calculations for the non-heme iron centers of lipoxygenases: Geometrical and spectral properties
JOURNAL OF PHYSICAL CHEMISTRY B
The role of the S-1 state of carotenoids in photosynthetic energy transfer: The light-harvesting complex II of purple bacteria
JOURNAL OF PHYSICAL CHEMISTRY B
Theoretical characterization of pentazole anion with metal counter ions. Calculated and experimental N-15 shifts of aryldiazonium, -azide and -pentazole systems
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
A combined ligand field and density functional theory study of the structural and spectroscopic properties of [Cu(dien)(2)](2+)
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
Chalcogenide-bridged ditungsten (M-M) complexes: an experimental and theoretical study of the electronic structure and bonding in W-2(mu-E)(mu-(OCH2Bu)-Bu-t)(2)((OCH2Bu)-Bu-t)(6), where E = O, S, Se or Te
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
Chemiluminescence and rotational alignment in Mn+O-2: Direct observation of the MnO*(A' (6)Pi) state
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Ab initio modeling of excited state absorption of polyenes
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
N,N-Dialkylaniline-Substituted tetraethynylethenes: A new class of chromophores possessing an emitting charge-transfer state. Experimental and computational studies.
CHEMPHYSCHEM
New excited superdeformed bands in heavy Pb nuclei: Clue for an octupole softness near the N=118 gap at large deformation
EUROPEAN PHYSICAL JOURNAL A
Simultaneous calculation of Rydberg and valence excited states of formaldehyde
THEORETICAL CHEMISTRY ACCOUNTS
A correlation-consistent basis set for Fe
THEORETICAL CHEMISTRY ACCOUNTS
Electronic spectra and ionization potentials of a stable class of closed shell polycyclic aromatic hydrocarbon cations
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Absorption spectra of several metal complexes revisited by the time-dependent density-functional theory-response theory formalism
JOURNAL OF PHYSICAL CHEMISTRY A
Using Kohn-Sham orbitals in symmetry-adapted perturbation theory to investigate intermolecular interactions
JOURNAL OF PHYSICAL CHEMISTRY A
Ground and excited states of zinc phthalocyanine studied by density functional methods
JOURNAL OF PHYSICAL CHEMISTRY A
Raman and fluorescence spectra of size-selected, matrix-isolated C-14 and C-18 neutral carbon clusters
JOURNAL OF PHYSICAL CHEMISTRY A
The optical spectra of NiP, NiPz, NiTBP, and NiPc: Electronic effects of meso-tetraaza substitution and tetrabenzo annulation
JOURNAL OF PHYSICAL CHEMISTRY A
Estimations of level densities and radiative strength functions from experimental data and probable change in the properties of nuclei at E-exc similar or equal to 3-4 MeV
PHYSICS OF ATOMIC NUCLEI
Finite-basis-set implementation of subspace density-functional theory for excited states - art. no. 064501
PHYSICAL REVIEW A
Influence of the exchange-correlation potential in density-functional calculations on polarizabilities and absorption spectra of alkali-metal clusters - art. no. 063201
PHYSICAL REVIEW A
Measurements and predictions of the 6s6p(1,3)P(1) lifetimes in the Hg isoelectronic sequence - art. no. 042502
PHYSICAL REVIEW A
The first 1,3-dithiol-2-ylidene donor-pi-acceptor chromophores containing an azine spacer: synthesis, electrochemical and nonlinear optical properties
JOURNAL OF MATERIALS CHEMISTRY
Multiconfiguration Dirac-Hartree-Fock calculations of the forbidden transitions between 3s(2) S-1(0), 3s3p P-3(0,1,2), P-1(1) states for Mg-like ions
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
An alternative optimized potential method for ensembles of excited states
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
Design of near-infrared dyes based on pi-conjugation system extension 2. Theoretical elucidation of framework extended derivatives of perylene chromophore
CHEMISTRY OF MATERIALS
Investigation of the decay out of superdeformed bands in Hg-194 by lifetime measurements - art. no. 054309
PHYSICAL REVIEW C
Exotic mu(-)-> e(-) conversion in nuclei: energy moments of the transitionstrength and average energy of the outgoing e(-)
NUCLEAR PHYSICS A
Time-dependent density functional theory calculations of photoabsorption of fluorinated cyclic molecules in the vacuum ultraviolet region
PHYSICA STATUS SOLIDI B-BASIC RESEARCH
Ab initio investigation of the potential energy surfaces involved in the photophysics of s-trans-1,3-butadiene
CHEMICAL PHYSICS
Push-pull dyes containing malononitrile dimer as acceptor: synthesis, spectroscopy and quantum chemical calculations
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
The thiocarbonyl chromophore. A time-dependent density-functional study
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Exchange-correlation kernels for excited states in solids - art. no. 235106
PHYSICAL REVIEW B
Tight-binding approach to time-dependent density-functional response theory - art. no. 085108
PHYSICAL REVIEW B
Practical PPP molecular orbital calculations of absorption maxims of quinones. Part 2. Evaluation of the spectrochemical softness based on the absolute hardness
DYES AND PIGMENTS
Electronic absorption spectra of closed and open-shell tetrathiafulvalenes: the first time-dependent density-functional study
TETRAHEDRON
Unusual behavior of silicon oligomers and polymers having functional groups
JOURNAL OF SYNTHETIC ORGANIC CHEMISTRY JAPAN
Ab initio absorption spectra and optical gaps in nanocrystalline silicon
PHYSICAL REVIEW LETTERS
Prediction of electronic excited states of adsorbates on metal surfaces from first principles
PHYSICAL REVIEW LETTERS
Many-body diagrammatic expansion in a Kohn-Sham basis: Implications for time-dependent density functional theory of excited states
PHYSICAL REVIEW LETTERS
Partially restricted Hartree-Fock method for singlet excited states
OPTICS AND SPECTROSCOPY
Electronic structure and spectral, of ruthenium diimine complexes by density functional theory and INDO/S. Comparison of the two methods
JOURNAL OF ORGANOMETALLIC CHEMISTRY
Computational study of radical cations of saturated compounds with sigma-type and pi-type N-N bonds
JOURNAL OF ORGANIC CHEMISTRY
Benchmark calculations of electron affinities of the alkali atoms sodium to eka-francium (element 119)
JOURNAL OF CHEMICAL PHYSICS
Can optimized effective potentials be determined uniquely?
JOURNAL OF CHEMICAL PHYSICS
Absorption and emission spectroscopy of matrix-isolated benzo[g,h,i]perylene: An experimental and theoretical study for astrochemical applications
JOURNAL OF CHEMICAL PHYSICS
The Si-H stretching-bending overtone polyads of SiHF3: Assignments, band intensities, internal coordinate force field, and ab initio dipole moment surfaces
JOURNAL OF CHEMICAL PHYSICS
Coupled-cluster theory, pseudo-Jahn-Teller effects and conical intersections
JOURNAL OF CHEMICAL PHYSICS
Intervalence transition in triarylamine mixed-valence systems: A time-dependent density functional theory study
JOURNAL OF CHEMICAL PHYSICS
Real-space computation of dynamic hyperpolarizabilities
JOURNAL OF CHEMICAL PHYSICS
Theoretical study of photochromism of N-salicylidene-alpha-methylbenzylamine
JOURNAL OF CHEMICAL PHYSICS
Photodissociation dynamics of the CH2Cl radical: Ion imaging studies of the Cl+CH2 channel
JOURNAL OF CHEMICAL PHYSICS
Electronic structure of halogen-substituted methyl radicals: Excited states of CH2Cl and CH2F
JOURNAL OF CHEMICAL PHYSICS
The potential energy surface of excited states by time-dependent density functional theory: The reaction of sulfur atom and nitrogen dioxide
JOURNAL OF CHEMICAL PHYSICS
Theoretical analysis of electronic absorption spectra of vitamin B-12 models
JOURNAL OF CHEMICAL PHYSICS
Efficient localized Hartree-Fock methods as effective exact-exchange Kohn-Sham methods for molecules
JOURNAL OF CHEMICAL PHYSICS
Structure of the triplet excited state of bromanil from time-resolved resonance Raman spectra and simulation
JOURNAL OF CHEMICAL PHYSICS
Anisotropic photodissociation of CH3Cl+center dot
JOURNAL OF CHEMICAL PHYSICS
Sum rules for exchange and correlation potentials
JOURNAL OF CHEMICAL PHYSICS
Time-dependent density functional theory for molecules in liquid solutions
JOURNAL OF CHEMICAL PHYSICS
Emphasizing the exchange-correlation potential in functional development
JOURNAL OF CHEMICAL PHYSICS
Dipole moments of adiabatic excited states using the Fock space multireference coupled-cluster analytic response approach
JOURNAL OF CHEMICAL PHYSICS
A method for ab initio nonlinear electron-density evolution
JOURNAL OF CHEMICAL PHYSICS
Development of an efficient linear response approach to the Hilbert space multi-reference coupled-cluster theory
JOURNAL OF CHEMICAL PHYSICS
Ground state electronic structures and spectra of zinc complexes of porphyrin, tetraazaporphyrin, tetrabenzoporphyrin, and phthalocyanine: A density functional theory study
JOURNAL OF CHEMICAL PHYSICS
Fullerene C-80: Are there still more isomers?
JOURNAL OF CHEMICAL PHYSICS
Electronic states of the manganese dimer ion probed by photodissociation spectroscopy
JOURNAL OF CHEMICAL PHYSICS
A crystalline orbital study of polydiacetylenes
JOURNAL OF CHEMICAL PHYSICS
Orbital energy analysis with respect to LDA and self-interaction correctedexchange-only potentials
JOURNAL OF CHEMICAL PHYSICS
Shape corrections to exchange-correlation potentials by gradient-regulatedseamless connection of model potentials for inner and outer region
JOURNAL OF CHEMICAL PHYSICS
Electronic excited-state wave functions for quantum Monte Carlo: Application to silane and methane
JOURNAL OF CHEMICAL PHYSICS
The role of exchange and correlation in time-dependent density-functional theory for photoionization
JOURNAL OF CHEMICAL PHYSICS
Assessment of the quality of orbital energies in resolution-of-the-identity Hartree-Fock calculations using deMon auxiliary basis sets
JOURNAL OF CHEMICAL PHYSICS
Gauge invariant coupled cluster response theory using optimized nonorthogonal orbitals
JOURNAL OF CHEMICAL PHYSICS
Multiphoton ionization and photoelectron spectroscopy of 1,3-trans-butadiene via its 3d pi Rydberg state
JOURNAL OF CHEMICAL PHYSICS
On the density matrix based approach to time-dependent density functional response theory
JOURNAL OF CHEMICAL PHYSICS
A new version of the multireference averaged coupled-pair functional (MR-ACPF-2)
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Quantal density functional theory of excited states: Application to an exactly solvable model
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Temperature effects on the UV-Vis electronic spectrum of trans-stilbene
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Computing the properties of the copper thioarsenite complex, CuAsS(SH)(OH)
INORGANIC CHEMISTRY
First principles simulation of surfaces and interfaces
COMPUTER PHYSICS COMMUNICATIONS
A comparison of excited state properties for iterative approximate tripleslinear response coupled cluster methods
CHEMICAL PHYSICS LETTERS
Ab initio study of the ground state and the first excited state of the rectangular (D-2h) N-4 molecule
CHEMICAL PHYSICS LETTERS
Configuration interaction with Kohn-Sham orbitals and their relation to excited electronic states
CHEMICAL PHYSICS LETTERS
On the prediction of band gaps from hybrid functional theory
CHEMICAL PHYSICS LETTERS
Theoretical study of the singlet electronically excited states of N-4
CHEMICAL PHYSICS LETTERS
Time-dependent DFT study on electronic states of vanadium and molybdenum oxide molecules
CHEMICAL PHYSICS LETTERS
Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model
CHEMICAL PHYSICS LETTERS
The potential energy surface of excited singlet slates of BCl by using theequation-of-motion coupled-cluster theory
CHEMICAL PHYSICS LETTERS
A TD-DFT study of the photochemistry of urocanic acid in biologically relevant ionic, rotameric, and protomeric forms
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Dioxygen binding to deoxyhemocyanin: Electronic structure and mechanism ofthe spin-forbidden two-electron reduction of O-2
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Electron-transfer-induced tautomerization in methylindanones: Electronic control of the tunneling rate for enolization
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
The origin of the color of 1,2-dithiins - Interpretation by Kohn-Sham orbitals
JOURNAL OF MOLECULAR MODELING
Calculation of the vibrational spectra of linear tetrapyrroles. 2. Resonance Raman spectra of hexamethylpyrromethene monomers
JOURNAL OF PHYSICAL CHEMISTRY B
Spin-orbit coupling constants from coupled-cluster response theory
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Theoretical calculations of excited state absorption
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
On the low-lying singlet excited states of styrene: a theoretical contribution
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Interpretation of the electronic absorption spectrum of free-base porphin using time-dependent density-functional theory
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Perspective on "Self-consistent equations including exchange and correlation effects" - Kohn W, Sham LJ (1965) Phys Rev A 140 : 133-1138
THEORETICAL CHEMISTRY ACCOUNTS
TDDFT study of electronic spectra of photochromic dinuclear molybdenum complex
INORGANIC CHEMISTRY COMMUNICATIONS
Spectroscopic and theoretical studies of the excited states of fenofibric acid and ketoprofen in relation with their photosensitizing properties
NEW JOURNAL OF CHEMISTRY