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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
Near-degeneracy corrections for second-order perturbation theory: comparison of two approaches
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
What parameters determine N-N and O-O coupling constants ((2h)Jx-x) acrossX-H+-X hydrogen bonds?
JOURNAL OF PHYSICAL CHEMISTRY A
Can proton-shared or ion-pair N-H-N hydrogen bonds be produced in uncharged complexes? A systematic ab initio study of the structures and selected NMR and IR properties of complexes with N-H-N hydrogen bonds
JOURNAL OF PHYSICAL CHEMISTRY A
Matrix isolation and ab initio study of 1 : 1 hydrogen-bonded complexes ofH2O2 with NH3 and N(CH3)(3)
JOURNAL OF PHYSICAL CHEMISTRY A
Relating environmental effects and structures, IR, and NMR properties of hydrogen-bonded complexes: ClH : pyridine
JOURNAL OF PHYSICAL CHEMISTRY A
An ab initio study of anharmonicity and field effects in hydrogen-bonded complexes of the deuterated analogues of HCl and HBr with NH3 and N(CH3)(3)
JOURNAL OF PHYSICAL CHEMISTRY A
Third-order isotope-shift constants for alkali-metal atoms and ions - art.no. 052501
PHYSICAL REVIEW A
N-15,N-15 spin-spin coupling constants across N-H-N and N-H+-N hydrogen bonds: can coupling constants provide reliable estimates of N-N distances in biomolecules?
MAGNETIC RESONANCE IN CHEMISTRY
What a difference a decade makes: progress in ab initio studies of the hydrogen bond
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Intermolecular electrical response
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Relativistic quantum mechanics of many-electron systems
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
Anisotropic polarizabilities and hyperpolarizabilities of second-period cations
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
Relativistic one-electron approach to the effect of pressure on the magnetism of EuCo2P2 - art. no. 214418
PHYSICAL REVIEW B
On 'infinite basis set limits' in molecular electronic structure calculations
COMPUTERS & CHEMISTRY
Visualization of deficiencies in approximate molecular wave functions: thelocal orbital energy function for the matrix Hartree-Fock model
MOLECULAR PHYSICS
A novel dimanganese complex linked by an unusually strong hydrogen bond. X-ray structure of the hydrogen-bonded complex and ab initio calculations
JOURNAL OF ORGANOMETALLIC CHEMISTRY
The accuracy of atomization energies from explicitly correlated coupled-cluster calculations
JOURNAL OF CHEMICAL PHYSICS
Atomic orbital Laplace-transformed second-order Moller-Plesset theory for periodic systems
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
A new approach to the problem of noniterative corrections within the coupled-cluster framework
JOURNAL OF CHEMICAL PHYSICS
Development of an efficient linear response approach to the Hilbert space multi-reference coupled-cluster theory
JOURNAL OF CHEMICAL PHYSICS
A crystalline orbital study of polydiacetylenes
JOURNAL OF CHEMICAL PHYSICS
Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD)
JOURNAL OF CHEMICAL PHYSICS
Toward the limits of predictive electronic structure theory: Connected quadruple excitations for large basis set calculations
JOURNAL OF CHEMICAL PHYSICS
The performance of density functional theory for equilibrium molecular properties of symmetry breaking molecules
JOURNAL OF CHEMICAL PHYSICS
MP2 correlation effects upon the electronic and vibrational properties of polyyne
JOURNAL OF CHEMICAL PHYSICS
Vibrational averaging of NMR properties for an N-H-N hydrogen bond
CHEMICAL PHYSICS LETTERS
Analytic first and second derivatives for the CCSDT-n (n=1-3) models: a first step towards the efficient calculation of CCSDT properties
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Analysis of fourth-order Moller-Plesset limit energies: the importance of three-electron correlation effects
THEORETICAL CHEMISTRY ACCOUNTS
Dressed coupled-electron-pair-approximation methods for periodic systems
THEORETICAL CHEMISTRY ACCOUNTS
Performance of the effective-characteristic-polynomial pi 2 method for diatomic molecules: Basis-set dependencies and vibrational levels
INTERNET JOURNAL OF CHEMISTRY
The C2H5+O-2 reaction mechanism: High-level ab initio characterizations
JOURNAL OF PHYSICAL CHEMISTRY A
(4h)J(P-31-P-31) coupling constants through N-H+-N hydrogen bonds: A comparsion of computed ab initio and experimental data
JOURNAL OF PHYSICAL CHEMISTRY A
MBPT and DFT study of hydrogen cyanide borane(1) oligomers and dehydrogenated analogues
JOURNAL OF PHYSICAL CHEMISTRY A
Theoretical studies on excited states of a phenolate anion in the environment of photoactive yellow protein
JOURNAL OF PHYSICAL CHEMISTRY A
An introduction to coupled cluster theory for computational chemists
REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 14
Calculation of positron binding to silver and gold atoms - art. no. 042504
PHYSICAL REVIEW A
Intermediate Hamiltonian formulation of the valence-universal coupled-cluster method for atoms - art. no. 062510
PHYSICAL REVIEW A
Complete set of solutions of multireference coupled-cluster equations: Thestate-universal formalism - art. no. 052506
PHYSICAL REVIEW A
Combined experimental and theoretical treatment of the dipole polarizability of P-4 clusters - art. no. 053202
PHYSICAL REVIEW A
Ionization potentials of beryllium-like ions from the relativistic coupled-cluster-based linear response theory
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
A linear response theory for excited state energies for systems with a strongly correlated ground state
INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY
Analysis of the bound odd-parity spectrum of krypton by weakest bound electron potential model theory
CHEMICAL PHYSICS
Scalability of correlated electronic structure calculations on parallel computers: A case study of the RI-MP2 method
PARALLEL COMPUTING
Linear-scaling density-functional theory with Gaussian orbitals and periodic boundary conditions: Efficient evaluation of energy and forces via the fast multipole method
PHYSICAL REVIEW B
Electric dipole and quadrupole moment and dipole polarizability of CS, SiOand SiS
MOLECULAR PHYSICS
What correlation effects are covered by density functional theory?
MOLECULAR PHYSICS
Charge radii in francium isotopes
MOLECULAR PHYSICS
Experimental infrared spectra of matrix isolated complexes of HCl with 4-substituted pyridines. Evaluation of anharmonicity and matrix effects using data from ab initio calculations
JOURNAL OF MOLECULAR STRUCTURE
Calculated infrared, Raman, and Rayleigh properties of the CO2 molecule
JOURNAL OF MOLECULAR SPECTROSCOPY
Direct iterative solution of the generalized Bloch equation. III. Application to H-2-cluster models
JOURNAL OF CHEMICAL PHYSICS
Static hyperpolarizability of the water dimer and the interaction hyperpolarizability of two water molecules
JOURNAL OF CHEMICAL PHYSICS
Intermediate Hamiltonian Fock-space coupled-cluster method: Excitation energies of barium and radium
JOURNAL OF CHEMICAL PHYSICS
The active-space equation-of-motion coupled-cluster methods for excited electronic states: The EOMCCSDt approach
JOURNAL OF CHEMICAL PHYSICS
New scheme for solving the amplitude equations in the state-specific coupled cluster theory with complete active space reference for ground and excited states
JOURNAL OF CHEMICAL PHYSICS
Renormalized CCSD(T) and CCSD(TQ) approaches: Dissociation of the N-2 triple bond
JOURNAL OF CHEMICAL PHYSICS
The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches
JOURNAL OF CHEMICAL PHYSICS
New approach to the state-specific multireference coupled-cluster formalism
JOURNAL OF CHEMICAL PHYSICS
A comparative ab initio and DFT study of neutral aniline oligomers
JOURNAL OF CHEMICAL PHYSICS
Divergence in Moller-Plesset theory: A simple explanation based on a two-state model
JOURNAL OF CHEMICAL PHYSICS
CASCCD: Coupled-cluster method with double excitations and the CAS reference
JOURNAL OF CHEMICAL PHYSICS
Determination of conformational energy differences of propynlidyne isomersusing the effective valence shell Hamiltonian method
JOURNAL OF CHEMICAL PHYSICS
Development of a linear response theory based on a state-specific multireference coupled cluster formalism
JOURNAL OF CHEMICAL PHYSICS
On apparent quantized transition-state thresholds in the photofragmentation of acetaldehyde
JOURNAL OF CHEMICAL PHYSICS
Complete set of solutions of the generalized Bloch equation
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Optimizing the geometry of stereoregular polymers. III. Polyyne and the basis set quasi-linear dependence
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Spectra of charged solitons and temperature dependence of the mobility of neutral solitons in trans-polyacetylene
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Pair-correlated configuration interaction method and its approximate version for solving the electron correlation problem in molecules
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
The quadratic coupled cluster doubles model
CHEMICAL PHYSICS LETTERS
High-order coupled-cluster calculations through connected octuple excitations
CHEMICAL PHYSICS LETTERS
Ionization energies and fine structure splittings of highly correlated systems: Zn, zinc-like ions and copper-like ions
CHEMICAL PHYSICS LETTERS
T-5 operator in coupled cluster calculations
CHEMICAL PHYSICS LETTERS
Unraveling environmental effects on hydrogen-bonded complexes: Matrix effects on the structures and proton-stretching frequencies of hydrogen-halide complexes with ammonia and trimethylamine
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Double-Rydberg anions: Predictions on NH(3)AH(n)(-) and OH(2)AH(n)(-) structures
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
N-N spin-spin coupling constants [(2h)J(N-15-N-15)] across N-H center dot center dot center dot N hydrogen bonds in neutral complexes: To what extentdoes the bonding at the nitrogens influence (2h)J(N-N)?
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Vibrational spectroscopic and NMR properties of hydrogen-bonded complexes:Do they tell us the same thing?
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Predicted NMR coupling constants across hydrogen bonds: A fingerprint for specifying hydrogen bond type?
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Hydrogen bond types, binding energies, and H-1 NMR chemical shifts
JOURNAL OF PHYSICAL CHEMISTRY A
Determination of the complete polarizability tensor of 1,3-butadiene by combination of refractive index and light scattering measurements and accurate quantum chemical ab initio calculations
JOURNAL OF PHYSICAL CHEMISTRY A
Calculation of the positron bound state with the copper atom
PHYSICAL REVIEW A
Hybrid approach to relativistic Gaussian basis functions: Theory and applications
PHYSICAL REVIEW A
Systematic construction of basis subsets of higher angular momentum functions in electron correlation energy calculations
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
Calculations of the polarizability and hyperpolarizability of the NaH molecule including vibrational corrections
PHYSICS LETTERS A
Polymers as solids: a quantum mechanical treatment
PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS
Modern correlation theories for extended, periodic systems
CORRELATION AND LOCALIZATION
Calculation of ground- and excited-state potential energy curves for the Cd-rare gas complexes
CHEMICAL PHYSICS
Mechanism of the germyl Wright-West anionic migration. Ab initio theoretical study of counterion effects and comparison with the analogous silyl and methyl (Wittig) rearrangements
ORGANOMETALLICS
Ab initio basis set study of the CO center dot center dot center dot He van der Waals interaction
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Calculated Raman and Rayleigh properties of the CaC molecule
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
Determination of the bond length alternation of polyacetylene, polydiacetylene and polybutatriene from MP2 oligomeric investigations
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
Towards the calculations of polarizabilities of stereoregular polymers
ADVANCES IN QUANTUM CHEMISTRY, VOL 35
EOMXCC: A new coupled-cluster method for electronic excited states
ADVANCES IN QUANTUM CHEMISTRY, VOL 34
Critical assessment of coupled cluster method in quantum chemistry
ADVANCES IN CHEMICAL PHYSICS
Effective Hamiltonian for valence electrons of an atom
OPTICS AND SPECTROSCOPY
Nature of methyl and silyl mesolytic dissociations in substituted cyclopropenyl radical cations and anions. A CAS-MCSCF and CCSD(T) theoretical study
JOURNAL OF ORGANIC CHEMISTRY
Z-vector formalism for the Fock space multireference coupled cluster method: Elimination of the response of the highest valence sector amplitudes
JOURNAL OF CHEMICAL PHYSICS