Recent advances in wave function-based methods of molecular-property calculations.
about
The Dalton quantum chemistry program systemComputational 17O-NMR spectroscopy of organic acids and peracids: comparison of solvation models.On the importance of excited state dynamic response electron correlation in polarizable embedding methods.Recent advances in computational predictions of NMR parameters for the structure elucidation of carbohydrates: methods and limitations.Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations.Relativistic effects in the one-bond spin-spin coupling constants involving selenium.Modeling the high-energy electronic state manifold of adenine: Calibration for nonlinear electronic spectroscopy.Libcint: An efficient general integral library for Gaussian basis functions.Spectroscopic and second-order nonlinear optical properties of Ruthenium(ii) complexes: a DFT/MRCI and ADC(2) study.Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation.On the calculation of second-order magnetic properties using subsystem approaches in a relativistic framework.Preparation and coherent manipulation of pure quantum states of a single molecular ion.Quantifying electron transfer reactions in biological systems: what interactions play the major role?Finding Our Way in the Dark Proteome.Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments.Lanczos-driven coupled-cluster damped linear response theory for molecules in polarizable environments.Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects.Analytic calculations of anharmonic infrared and Raman vibrational spectra.Relationships between dipole moments of diatomic molecules.Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II.Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical ActivityStereo-electronic, vibrational, and environmental contributions to polarizabilities of large molecular systems: a feasible anharmonic protocol.Two-photon absorption cross sections within equation-of-motion coupled-cluster formalism using resolution-of-the-identity and Cholesky decomposition representations: Theory, implementation, and benchmarks.Karplus dependence of spin-spin coupling constants revisited theoretically. Part 1: second-order double perturbation theory.General active space commutator-based coupled cluster theory of general excitation rank for electronically excited states: implementation and application to ScH.One-bond 29Si-1H spin-spin coupling constants in the series of halosilanes: benchmark SOPPA and DFT calculations, relativistic effects, and vibrational corrections.Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra.First example of a high-level correlated calculation of the indirect spin-spin coupling constants involving tellurium: tellurophene and divinyl telluride.Halogen effect on structure and 13C NMR chemical shift of 3,6-disubstituted-N-alkyl carbazoles.Spin-rotation and NMR shielding constants in HCl.Electron correlation and relativistic effects in the secondary NMR isotope shifts of CSe2.Effect of the diradical character on static polarizabilities and two-photon absorption cross sections: A closer look with spin-flip equation-of-motion coupled-cluster singles and doubles method.Two-photon absorption spectroscopy of trans-stilbene, cis-stilbene, and phenanthrene: Theory and experiment.Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations.Communication: A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory.Characterizing metastable states beyond energies and lifetimes: Dyson orbitals and transition dipole moments.Hyperpolarizability dispersion measured for (CH3)2O.Theoretical and experimental study of 15N NMR protonation shifts.Two-photon absorption spectroscopy of stilbene and phenanthrene: Excited-state analysis and comparison with ethylene and toluene.The calculation of (29)Si NMR chemical shifts of tetracoordinated silicon compounds in the gas phase and in solution.
P2860
Q29950691-ABACD571-F5DF-4AFE-BF94-A84AA162E1B2Q30580719-9B3D68EF-409D-4658-A2C7-0A228D7BFA33Q34299220-E46CD162-D451-4466-95DE-883EE80C1A90Q34359877-E1A20780-D696-428D-97AC-4C2B699004C9Q34763789-B339E499-E558-46C9-A200-A5289514FFD7Q35209805-C22D0196-5C7D-4A52-B871-D6CF2C8673D6Q35655354-6C2959D9-BFF7-453E-BE7A-CF2F64C8DE76Q35678112-F2F52493-6E1E-4E55-B123-8BDB699B62E9Q35684824-6FF248EE-D539-4617-B56E-D881FE75182DQ36159370-0765A5CD-325E-421F-8754-486786E7BC46Q36304060-845960EC-14A8-43F6-B0E0-762091E28A84Q36368514-0385C5E6-8585-4791-AA31-87788972416DQ36392663-74BF48D6-8C44-4E0E-8374-36BF882CC2BDQ37312800-08B4B0A1-7C69-460F-B70A-59936B750DE5Q38024671-03568864-E8B0-4551-874D-54B723AFE1C9Q39065264-98B530D7-D4A1-479C-821E-38173ECEABC6Q39783097-9492FF32-0CED-4506-A4D0-E24F70524CC3Q41453649-5A03687D-BD33-4A1D-9632-E23767694842Q41582498-6E94D87D-7AD6-46FF-B311-AF8DE99ED57EQ41602228-6A7E0C77-C0CA-43D8-8D8E-CD65BA29A481Q41693043-6E66376A-2ED1-4BA1-9E5B-639DA65A57E3Q43189503-CEE3BA9C-6AC7-4C78-99CE-2B9895522AB7Q43647185-369A1F3C-9DF6-41D1-9B0D-7C2E7C1AAD2AQ43815292-FB56B743-5614-4E98-9F08-AC49F52B727BQ44500495-D25687D3-88A6-4F8E-81FF-B0DA96E6A93DQ44964561-CEAAEF6F-2996-45B9-B45E-DE57F5B22C13Q44984504-866B1A0B-8E39-45BD-B36A-51FE097F045BQ45016425-137597C6-EAB8-4E05-AD52-A0CFD6BFBDF2Q45044942-E2731EB6-D4CD-45E6-9FB0-02178DFED6CAQ45909947-6E66843E-5700-4FED-93CF-402D1194A38CQ45919197-44A2DDF4-0F83-4204-9E3F-6AE2137307CCQ45962066-1FFA2D48-FB5B-482E-BE41-6F196C76BE25Q46052609-8CF46101-91BD-4670-A411-F63487416670Q46120106-D07E6B98-EE86-4CCA-ABA8-D90F1410ED0BQ46131631-F4CFDAC7-9329-4760-A8A9-4702487D1129Q46188730-7249AC5C-DD2F-4A2F-A0CF-52A048F2D321Q46290604-F16F782F-3037-4073-84D1-23DC295F1430Q46740866-F8C88489-4B58-4923-B017-399E31F0F72DQ46779953-9E66382C-BA4C-4E4B-AAF4-28900CACD851Q46870591-EADBAA06-FA03-4420-9E13-2850BF44CF12
P2860
Recent advances in wave function-based methods of molecular-property calculations.
description
article científic
@ca
article scientifique
@fr
articol științific
@ro
articolo scientifico
@it
artigo científico
@gl
artigo científico
@pt
artigo científico
@pt-br
artikel ilmiah
@id
artikull shkencor
@sq
artículo científico
@es
name
Recent advances in wave function-based methods of molecular-property calculations.
@en
Recent advances in wave function-based methods of molecular-property calculations.
@nl
type
label
Recent advances in wave function-based methods of molecular-property calculations.
@en
Recent advances in wave function-based methods of molecular-property calculations.
@nl
prefLabel
Recent advances in wave function-based methods of molecular-property calculations.
@en
Recent advances in wave function-based methods of molecular-property calculations.
@nl
P2093
P50
P356
P1433
P1476
Recent advances in wave function-based methods of molecular-property calculations.
@en
P2093
Jeppe Olsen
Kasper Kristensen
Poul Jørgensen
P304
P356
10.1021/CR2002239
P577
2012-01-01T00:00:00Z