Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
about
Selective gating to vibrational modes through resonant X-ray scatteringMetal-free photochemical silylations and transfer hydrogenations of benzenoid hydrocarbons and grapheneTowards an ab initio theory for metal L-edge soft X-ray spectroscopy of molecular aggregatesAntimony-ligated dysprosium single-molecule magnets as catalysts for stibine dehydrocoupling.Pentavalent lanthanide nitride-oxides: NPrO and NPrO- complexes with N≡Pr triple bondsSolvatochromic Effects on the Absorption Spectrum of 2-ThiocytosineUltrafast Independent N-H and N-C Bond Deformation Investigated with Resonant Inelastic X-Ray Scattering.Analysis of a Compound Class with Triplet States Stabilized by Potentially Baird Aromatic [10]Annulenyl Dicationic Rings.Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization.Mechanism of excited state deactivation of indan-1-ylidene and fluoren-9-ylidene malononitriles.Automatic procedure for generating symmetry adapted wavefunctions.High-resolution electronic spectra of yttrium oxide (YO): The D2Σ+-X2Σ+ transition.Communication: Direct evidence for sequential dissociation of gas-phase Fe(CO)5 via a singlet pathway upon excitation at 266 nm.Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics.Enhancement of Tb(III) -Cu(II) Single-Molecule Magnet Performance through Structural Modification.Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate.Strong Exchange Coupling in a Trimetallic Radical-Bridged Cobalt(II)-Hexaazatrinaphthylene Complex.Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group.Observation of Slow Relaxation and Single-Molecule Toroidal Behavior in a Family of Butterfly-Shaped Ln4 Complexes.Assessment of density functionals for computing thermodynamic properties of lanthanide complexes.Excitation Energies of Canonical Nucleobases Computed by Multiconfigurational Perturbation Theories.Metal-organic and covalent organic frameworks as single-site catalysts.Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems.Excited-state minima and emission energies of retinal chromophore analogues: Performance of CASSCF and CC2 methods as compared with CASPT2.Quantum Chemical Spin Densities for Radical Cations of Photosynthetic Pigment Models.Single-photon Coulomb explosion of methanol using broad bandwidth ultrafast EUV pulses.Efficient and Flexible Computation of Many-Electron Wave Function Overlaps.Adsorption of Organic Molecules to van der Waals Materials: Comparison of Fluorographene and Fluorographite with Graphene and Graphite.Mechanism of activated chemiluminescence of cyclic peroxides: 1,2-dioxetanes and 1,2-dioxetanones.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.First kinetic study of the atmospherically important reactions BrHg˙ + NO2 and BrHg˙ + HOO.A Low Spin Manganese(IV) Nitride Single Molecule Magnet.The active site of low-temperature methane hydroxylation in iron-containing zeolites.The roles of 4f- and 5f-orbitals in bonding: a magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study.Characterization of berkelium(III) dipicolinate and borate compounds in solution and the solid state.Single molecule magnet with an unpaired electron trapped between two lanthanide ions inside a fullerene.Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks.Confining the spin between two metal atoms within the carbon cage: redox-active metal-metal bonds in dimetallofullerenes and their stable cation radicals.Ibuprofen and ketoprofen potentiate UVA-induced cell death by a photosensitization process.
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P2860
Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
description
2015 թուականի Նոյեմբերին հրատարակուած գիտական յօդուած
@hyw
2015 թվականի նոյեմբերին հրատարակված գիտական հոդված
@hy
artículu científicu espublizáu en 2015
@ast
im November 2015 veröffentlichter wissenschaftlicher Artikel
@de
scientific article (publication date: 12 November 2015)
@en
wetenschappelijk artikel (gepubliceerd op 2015/11/12)
@nl
наукова стаття, опублікована в листопаді 2015
@uk
مقالة علمية (نشرت في 12-11-2015)
@ar
name
Molcas8: New capabilities for ...... ions across the periodic table
@ast
Molcas8: New capabilities for ...... ions across the periodic table
@en
type
label
Molcas8: New capabilities for ...... ions across the periodic table
@ast
Molcas8: New capabilities for ...... ions across the periodic table
@en
prefLabel
Molcas8: New capabilities for ...... ions across the periodic table
@ast
Molcas8: New capabilities for ...... ions across the periodic table
@en
P2093
P50
P3181
P356
P1476
Molcas8: New capabilities for ...... ions across the periodic table
@en
P2093
Alessio Valentini
Angelo Giussani
Ben Pritchard
Chad E. Hoyer
Daoling Peng
Dongxia Ma
Felipe Zapata
Felix Plasser
Francesco Aquilante
Giovanni Li Manni
P304
P3181
P356
10.1002/JCC.24221
P50
P577
2015-11-12T00:00:00Z