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Luscus: molecular viewer and editor for MOLCASSpin-orbit ab initio investigation of the photolysis of bromoiodomethaneExcited-state hydrogen atom abstraction initiates the photochemistry of β-2'-deoxycytidineCalculations and matrix infrared spectra of terminal borylene complexes FB=MF2.Quantum dynamics study of fulvene double bond photoisomerization: the role of intramolecular vibrational energy redistribution and excitation energy.Photo-induced desorption of NO from NiO(100): calculation of the four-dimensional potential energy surfaces and systematic wave packet studies.The 5f2-->5f16d1 absorption spectrum of Cs2GeF6:U4+ crystals: A quantum chemical and experimental study.Experimental and theoretical study of the photodissociation of bromo-3-fluorobenzene.Nonadiabatic orientation, toroidal current, and induced magnetic field in BeO molecules.On the existence of the H3 tautomer of adenine in aqueous solution. Rationalizations based on hybrid quantum mechanics/molecular mechanics predictions.Ab initio quantum chemistry: methodology and applicationsTheoretical modelling of photoswitching of hyperpolarisabilities in ruthenium complexesEngineering the magnetic coupling and anisotropy at the molecule-magnetic surface interface in molecular spintronic devicesSlow magnetic relaxation in a novel carboxylate/oxalate/hydroxyl bridged dysprosium layer.Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond.Coulomb explosion of nitrogen and oxygen molecules through non-Coulombic states.Theoretical predictions of red and near-infrared strongly emitting X-annulated rylenesTwo-dimensional near-ultraviolet spectroscopy of aromatic residues in amyloid fibrils: a first principles study.Dipole polarizability of alkali-metal (Na, K, Rb)-alkaline-earth-metal (Ca, Sr) polar molecules: prospects for alignment.Photoinduced desorption of CO from rutile TiO2: elucidation of a new desorption mechanism using first principles.Spectroscopic parameter and molecular constant investigations on low-lying states of BeF radical.Theoretical modeling of low-energy electronic absorption bands in reduced cobaloximes.How Far Does a Receptor Influence Vibrational Properties of an Odorant?Ultrafast electron diffraction imaging of bond breaking in di-ionized acetylene.The dipeptide conformations of all twenty amino acid types in the context of biosynthesisJoint Analysis of Radiative and Non-Radiative Electronic Relaxation Upon X-ray Irradiation of Transition Metal Aqueous SolutionsEnhancement of Tb(III) -Cu(II) Single-Molecule Magnet Performance through Structural Modification.Hydroxide-bridged five-coordinate DyIII single-molecule magnet exhibiting the record thermal relaxation barrier of magnetization among lanthanide-only dimers.The pseudopotential approximation in electronic structure theory.Progress and challenges in the calculation of electronic excited states.Hydration of lanthanoids(III) and actinoids(III): an experimental/theoretical saga.Observation of Slow Relaxation and Single-Molecule Toroidal Behavior in a Family of Butterfly-Shaped Ln4 Complexes.Theoretical Investigation of the Reaction Mechanism of the Photoisomerization of 1,2-Dihydro-1,2-azaborine.Dissociation cross sections for N2 + N → 3N and O2 + O → 3O using the QCT method.Electron transport through a spin crossover junction. Perspectives from a wavefunction-based approach.Role of the Diamagnetic Zinc(II) Ion in Determining the Electronic Structure of Lanthanide Single-Ion Magnets.Computational exploration of the photoprotective potential of gadusol.Influence of metal coordination and co-ligands on the magnetic properties of 1D Co(NCS)2 coordination polymers.Ab initio quantum-chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth's atmosphere.On the importance of thermal effects and crystalline disorder in the magnetism of benzotriazinyl-derived organic radicals.
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description
im Oktober 2003 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в жовтні 2003
@uk
name
MOLCAS: a program package for computational chemistry
@en
MOLCAS: a program package for computational chemistry
@nl
type
label
MOLCAS: a program package for computational chemistry
@en
MOLCAS: a program package for computational chemistry
@nl
prefLabel
MOLCAS: a program package for computational chemistry
@en
MOLCAS: a program package for computational chemistry
@nl
P2093
P50
P1476
MOLCAS: a program package for computational chemistry
@en
P2093
Bernd Schimmelpfennig
Björn O Roos
Gunnar Karlström
Pavel Neogrady
Per-Olof Widmark
Per-Åke Malmqvist
Valera Veryazov
P304
P356
10.1016/S0927-0256(03)00109-5
P577
2003-10-01T00:00:00Z