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Theoretical study of the electronic structure of XCCP molecules (X = H, F,Cl, Br, I): carbene vs. phosphinidene
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
On the "killer condition'' in the equation-of-motion method: ionization potentials from multi-reference wave functions
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
PCCP and its isomers: a theoretical study
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Calculating the equilibrium structure of the BNB molecule: Real vs. artifactual symmetry breaking
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Ab initio modeling of excited state absorption of polyenes
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Ab initio calculations of the second dynamic hyperpolarizability of LiH bymeans of Floquet theory approach
EUROPEAN PHYSICAL JOURNAL D
On the stabilisation of a singlet nitrene by the phosphaniminato and related imine-type substituents, a quantum chemical investigation
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
Simultaneous calculation of Rydberg and valence excited states of formaldehyde
THEORETICAL CHEMISTRY ACCOUNTS
Coupled-cluster calculation of dispersion contributions to interaction energies and polarizabilities
THEORETICAL CHEMISTRY ACCOUNTS
Rydberg character of the higher excited states of free-base porphin
THEORETICAL CHEMISTRY ACCOUNTS
A correlation-consistent basis set for Fe
THEORETICAL CHEMISTRY ACCOUNTS
Excitation energies, electron affinities and ionization potentials of the transition metals V, Cr and Mn
THEORETICAL CHEMISTRY ACCOUNTS
Comparison of CCSDT-n methods with coupled-cluster theory with single and double excitations and coupled-cluster theory with single, double, and triple excitations in terms of many-body perturbation theory - what is the mosteffective triple-excitation method?
THEORETICAL CHEMISTRY ACCOUNTS
A systematic theoretical investigation of the valence excited states of the diatomic molecules B-2, C-2, N-2 and O-2
THEORETICAL CHEMISTRY ACCOUNTS
Relativistic calculations on thallium hydride
THEORETICAL CHEMISTRY ACCOUNTS
Carbon chains and rings in the laboratory and in space
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Benchmark ab initio energy profiles for the gas-phase S(N)2 reactions Y-+CH3X -> CH3Y+X- (X,Y = F,Cl,Br). Validation of hybrid DFT methods
JOURNAL OF PHYSICAL CHEMISTRY A
Conformers of nonionized proline. Matrix-isolation infrared and post-Hartree-Fock ab initio study
JOURNAL OF PHYSICAL CHEMISTRY A
The structure of meta-benzyne revisited - A close look into sigma-bond formation
JOURNAL OF PHYSICAL CHEMISTRY A
Conversion of CO to formaldehyde catalyzed by BeO: A theoretical study
JOURNAL OF PHYSICAL CHEMISTRY A
Is the elusive trioxydehydroethene neutral (O2C-CO) detectable in the gas phase?
JOURNAL OF PHYSICAL CHEMISTRY A
Magnetic-shielding calculations on Al-4(2-) and Analogues. A new family ofaromatic molecules?
JOURNAL OF PHYSICAL CHEMISTRY A
The theoretical prediction of molecular radical species: a systematic study of equilibrium geometries and harmonic vibrational frequencies
JOURNAL OF PHYSICAL CHEMISTRY A
Can fulvenes form from enediynes? A systematic high-level computational study on parent and benzannelated enediyne and enyne-allene cyclizations
JOURNAL OF PHYSICAL CHEMISTRY A
A systematic study of the reactions of OH- with chlorinated methanes. 1. Benchmark studies of the gas-phase reactions
JOURNAL OF PHYSICAL CHEMISTRY A
Time-dependent density functional theory calculations of photoabsorption spectra in the vacuum ultraviolet region
JOURNAL OF PHYSICAL CHEMISTRY A
Structure and stability of N-6 isomers and their spectroscopic characteristics
JOURNAL OF PHYSICAL CHEMISTRY A
A theoretical investigation of the triplet carbon atom C(P-3) plus vinyl radical C2H3((2)A ') reaction and thermochemistry of C3Hn (n=1-4) species
JOURNAL OF PHYSICAL CHEMISTRY A
Solvation effects on the S(N)2 reaction between CH3Cl and Cl- in water
JOURNAL OF PHYSICAL CHEMISTRY A
Interlocking triplet electronic states of isocyanic acid: Sources of nonadiabatic photofragmentation dynamics
JOURNAL OF PHYSICAL CHEMISTRY A
Charge-transfer complexes between the amines (CH3)(n)NH3-n (n=0-3) and theClF molecule: An ab initio and density functional study on the intermolecular interaction
JOURNAL OF PHYSICAL CHEMISTRY A
Theoretical study of the reaction of atomic hydrogen with acetonitrile
JOURNAL OF PHYSICAL CHEMISTRY A
DFT/MRCI calculations on the excited states of porphyrin, hydroporphyrins,tetrazaporphyrins and metalloporphyrins
JOURNAL OF PORPHYRINS AND PHTHALOCYANINES
Effective potential energies and transport cross sections for atom-molecule interactions of nitrogen and oxygen - art. no. 042722
PHYSICAL REVIEW A
Core effects on ionization potentials in thallium - art. no. 022507
PHYSICAL REVIEW A
Spin-orbit effects in electric field gradients of alkali metal atoms
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
The calculation of f-f spectra of lanthanide and actinide ions by the MCDF-CI method
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
Structural variations and bonding in gold halides: A quantum chemical study of monomeric and dimeric gold monohalide and gold trihalide molecules, AuX, Au2X2, AuX3, and Au2X6 (X = F, Cl, Br, I)
CHEMISTRY-A EUROPEAN JOURNAL
The stability of gold iodides in the gas phase and the solid state
CHEMISTRY-A EUROPEAN JOURNAL
Linear triplet SiC3 and SiC5: Results of coupled cluster calculations
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
Substituent effects on benzyne electronic structures
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
Time evolution of the Rabi Hamiltonian from the unexcited vacuum
JOURNAL OF PHYSICS A-MATHEMATICAL AND GENERAL
Third-order approximation of 0(++) glueball mass and wavefunction of (2+1)-dimensional SU(3) lattice gauge theory
COMMUNICATIONS IN THEORETICAL PHYSICS
Equilibrium inversion barrier of NH3 from extrapolated coupled-cluster pair energies
JOURNAL OF COMPUTATIONAL CHEMISTRY
Calculation of X-ray scattering intensities by means of the coupled cluster singles and doubles model
JOURNAL OF COMPUTATIONAL CHEMISTRY
Relativistic quantum mechanics of many-electron systems
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Two-component methods of relativistic quantum chemistry: from the Douglas-Kroll approximation to the exact two-component formalism
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Externally corrected linear coupled cluster approach (ecLCCSD): application to excited states
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
The change of picture of the Hellmann-Feynman force operator in approximate relativistic methods
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Dependence of state-universal coupled-cluster energies on the model-space-defining orbitals for states of varying quasidegeneracy
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Benchmark study of potential energies and vibrational levels using the reduced multireference coupled cluster method. The HF molecule
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Inversion splittings of SiH3-. An ab initio study
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
On the convergence of the coupled-cluster sequence: the H-8 model
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Extension of the method of moments of coupled-cluster equations to a multireference wave operator formalism
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Accuracy assessment of the ROHF-CCSD(T) calculations of static dipole polarizabilities of diatomic radicals: O-2, CN, and NO
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Anisotropic polarizabilities and hyperpolarizabilities of second-period cations
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Towards a general multireference coupled cluster method: automated implementation of open-shell CCSD method for doublet states
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
On the use of many-body perturbation theory and quantumelectrodynamics in molecular electronic structure theory
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Calculation of static mean polarisability and polarisability anisotropy. Statistical comparison with the results of gases and influence of the geometrical parameters
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Stepwise hydrogenation of N-2 - a large-scale investigation of the performance and basis set convergence of DFT and conventional ab initio methods
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Thermochemical properties of molecules and cations of MgNnHm (n=1,2 and m=1-6): enthalpies of formation, proton affinities and ionization energies
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Is HCCP linear, bent or cyclic? Structures and energies of its low-lying states
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Influence of quantum fluctuations on zero-temperature phase transitions between collinear and noncollinear states in frustrated spin systems - art. no. 024433
PHYSICAL REVIEW B
Individually selecting multi-reference CI and its application to biradicalic cyclizations
COMPUTERS & CHEMISTRY
Local-orbital based correlated ab initio band structure calculations in insulating solids
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
Electron affinities of cyano-substituted ethylenes
MOLECULAR PHYSICS
Density functional theory: coverage of dynamic and non-dynamic electron correlation effects
MOLECULAR PHYSICS
Electronic transition of C3H- in the vicinity of the lowest photodetachment threshold
MOLECULAR PHYSICS
Exact geometries from quantum chemical calculations
JOURNAL OF MOLECULAR STRUCTURE
Millimeter- and submillimeter-wave spectra of CuF and AgF in the X-1 Sigma+ electronic ground states
JOURNAL OF MOLECULAR SPECTROSCOPY
CCSD(T) spectroscopic constants and an accurate equilibrium structure for HC4F
JOURNAL OF MOLECULAR SPECTROSCOPY
Equilibrium structure and spectroscopic constants of difluorovinylidene: An ab initio study
JOURNAL OF MOLECULAR SPECTROSCOPY
A low-scaling method for second order Moller-Plesset calculations
JOURNAL OF CHEMICAL PHYSICS
On the correlation energy features in planar heteroatomic molecular systems
JOURNAL OF CHEMICAL PHYSICS
The multi-coefficient correlated quantum mechanical calculations for structures, energies, and harmonic frequencies of HF and H2O dimers
JOURNAL OF CHEMICAL PHYSICS
Ab initio calculations of adiabatic and diabatic potential energy surfacesof Cl(P-2)center dot HCl((1)Sigma(+)) van der Waals complex
JOURNAL OF CHEMICAL PHYSICS
Benchmark calculations of electron affinities of the alkali atoms sodium to eka-francium (element 119)
JOURNAL OF CHEMICAL PHYSICS
Density functional theory predictions of anharmonicity and spectroscopic constants for diatomic molecules
JOURNAL OF CHEMICAL PHYSICS
What is the true electronic ground state of the disilaethynyl radical (SiSiH): B-2(1) or (2)A(1)?
JOURNAL OF CHEMICAL PHYSICS
Measurement and theoretical simulation of the HCCO- anion photoelectron spectrum
JOURNAL OF CHEMICAL PHYSICS
Inclusion of mean-field spin-orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties
JOURNAL OF CHEMICAL PHYSICS
Atomic orbital Laplace-transformed second-order Moller-Plesset theory for periodic systems
JOURNAL OF CHEMICAL PHYSICS
Hybrid exchange-correlation functional determined from thermochemical dataand ab initio potentials
JOURNAL OF CHEMICAL PHYSICS
The triplet He-2(*) Rydberg states and their interaction potentials with ground state He atoms
JOURNAL OF CHEMICAL PHYSICS
Non-Hermitian perturbative effective operators: Connectivity and derivation of diagrammatic representation
JOURNAL OF CHEMICAL PHYSICS
Linear scaling and the 1,2-contracted Schrodinger equation
JOURNAL OF CHEMICAL PHYSICS
Biorthogonal approach for explicitly correlated calculations using the transcorrelated Hamiltonian
JOURNAL OF CHEMICAL PHYSICS
Dipole, dipole-quadrupole, and dipole-octopole polarizability of adamantane, C10H16, from refractive index measurements, depolarized collision-induced light scattering, conventional ab initio and density functional theory calculations
JOURNAL OF CHEMICAL PHYSICS
Accurate ab initio spectroscopic and thermodynamic properties of BBrx and HBBrx (x=0,+1,-1)
JOURNAL OF CHEMICAL PHYSICS
Pyrolysis of sulfur tetrafluoride over boron: Excited-state rotational spectra and equilibrium structure of fluorothioborine (FBS)
JOURNAL OF CHEMICAL PHYSICS
Potential energy curves and transport properties for the interaction of Hewith other ground-state atoms
JOURNAL OF CHEMICAL PHYSICS
Comparison of ab initio and density functional calculations of electric field gradients: The Fe-57 nuclear quadrupole moment from Mossbauer data
JOURNAL OF CHEMICAL PHYSICS
Accurate relativistic Gaussian basis sets for H through Lr determined by atomic self-consistent field calculations with the third-order Douglas-Krollapproximation
JOURNAL OF CHEMICAL PHYSICS
On the photoelectron spectrum of p-benzoquinone
JOURNAL OF CHEMICAL PHYSICS
O(D-1) reaction with cyclopropane: Evidence of O atom insertion into the C-C bond
JOURNAL OF CHEMICAL PHYSICS
Symmetry-breaking and near-symmetry-breaking in three-electron-bonded radical cations
JOURNAL OF CHEMICAL PHYSICS
Exponentially correlated Gaussian functions in variational calculations. Momentum space properties of the ground state helium dimer
JOURNAL OF CHEMICAL PHYSICS
Electronic structure of eka-lead (element 114) compared with lead
JOURNAL OF CHEMICAL PHYSICS
An ab initio study of some noble gas monohalides
JOURNAL OF CHEMICAL PHYSICS