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Luscus: molecular viewer and editor for MOLCASExcited-state hydrogen atom abstraction initiates the photochemistry of β-2'-deoxycytidineInfrared spectra and quantum chemical calculations of the uranium-carbon molecules UC, CUC, UCH, and U(CC)2.Decrypting cryptochrome: revealing the molecular identity of the photoactivation reactionQuantum chemical modeling of rhodopsin mutants displaying switchable colors.Straightforward access to mono- and bis-cycloplatinated helicenes that display circularly polarized phosphorescence using crystallization resolution methods.Simulation of two-dimensional ultraviolet spectroscopy of amyloid fibrils.An NCN-pincer ligand dysprosium single-ion magnet showing magnetic relaxation via the second excited state.Slow magnetic relaxation in a novel carboxylate/oxalate/hydroxyl bridged dysprosium layer.Hydrogen bond dynamics in the excited states: photodissociation of phenol in clusters.Diels-Alder reactions of allene with benzene and butadiene: concerted, stepwise, and ambimodal transition states.Modelling time-resolved two-dimensional electronic spectroscopy of the primary photoisomerization event in rhodopsin.Tracking conformational dynamics of polypeptides by nonlinear electronic spectroscopy of aromatic residues: a first-principles simulation studyUltrafast hydrogen migration in acetylene cation driven by non-adiabatic effects.Ab initio and DFT analysis of the low-lying electronic states of metal dihalides: quantum chemical calculations on the neutral BrMCl (M = Cu, Ag, Au).Influence of the supramolecular architecture on the magnetic properties of a Dy(III) single-molecule magnet: an ab initio investigationAromaticity effects on the profiles of the lowest triplet-state potential-energy surfaces for rotation about the C=C bonds of olefins with five-membered ring substituents: an example of the impact of Baird's rule.Probing amyloid fibril growth by two-dimensional near-ultraviolet spectroscopyDisentangling Peptide Configurations via Two-Dimensional Electronic Spectroscopy: Ab Initio Simulations Beyond the Frenkel Exciton HamiltonianDetailed Characterization of a Nanosecond-Lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy)2](2.)Impact of ground- and excited-state aromaticity on cyclopentadiene and silole excitation energies and excited-state polarities.X-ray absorption spectroscopic and computational investigation of a possible S···S interaction in the [Cu3S2]3+ core.Deciphering the photochemical mechanisms describing the UV-induced processes occurring in solvated guanine monophosphateModeling the high-energy electronic state manifold of adenine: Calibration for nonlinear electronic spectroscopy.Theoretical modeling of low-energy electronic absorption bands in reduced cobaloximes.How Far Does a Receptor Influence Vibrational Properties of an Odorant?A Static Picture of the Relaxation and Intersystem Crossing Mechanisms of Photoexcited 2-ThiouracilDescription of excited states in [Re(Imidazole)(CO)3 (Phen)](+) including solvent and spin-orbit coupling effects: Density functional theory versus multiconfigurational wavefunction approach.Direct photoisomerization of CH2I2vs. CHBr3 in the gas phase: a joint 50 fs experimental and multireference resonance-theoretical study.Ultrafast electron diffraction imaging of bond breaking in di-ionized acetylene.Dependence of Vibronic Coupling on Molecular Geometry and Environment: Bridging Hydrogen Atom Transfer and Electron-Proton Transfer.The dipeptide conformations of all twenty amino acid types in the context of biosynthesisDesolvation-Driven 100-Fold Slow-down of Tunneling Relaxation Rate in Co(II)-Dy(III) Single-Molecule Magnets through a Single-Crystal-to-Single-Crystal Process.Gas-phase Reactivity of meta-Benzyne Analogs Toward Small Oligonucleotides of Differing Lengths.Molecular bases for the selection of the chromophore of animal rhodopsinsAnomalously strong two-electron one-photon X-ray decay transitions in CO caused by avoided crossing.Excited-State Proton-Transfer-Induced Trapping Enhances the Fluorescence Emission of a Locked GFP Chromophore.Comparative Ab-Initio Study of Substituted Norbornadiene-Quadricyclane Compounds for Solar Thermal Storage.Enhanced reactivity in dioxirane C-H oxidations via strain release: a computational and experimental studySelective, Tunable O2 Binding in Cobalt(II)-Triazolate/Pyrazolate Metal-Organic Frameworks.
P2860
Q27902334-8E338FB9-3BF3-4000-BA50-A9E8E639949BQ28834253-66FB3C22-52E7-43EA-8493-12E90D3169ACQ30453794-B7EC0CEC-7006-4B9F-8EEE-EDF053A8FC8BQ30528462-0D645624-EFD5-4901-9EC8-BD859C8BD084Q31064541-6EE2DAAA-0465-4119-A627-DCBF294A1C98Q33632020-FB326BC3-E610-4C8D-A86C-858257ED9121Q33675254-2472C7C0-1683-4960-A6F3-2AC4D5DE1376Q33813594-0D204B30-934B-45B7-B36C-D23E259FB144Q33850574-1EC8C4F0-C429-4741-9B72-C8D1B5A89B13Q34220349-0B370C89-A7D2-452D-A9CD-0D416E1D7692Q34286006-368CF54C-9404-4FC5-BD03-FA41881FCB1DQ34435583-EE11C84B-C3CB-482E-BF93-F325AD3146E7Q34610111-EB135E13-0221-48DF-961B-8EFE881D7968Q34619393-55248179-4E2A-44AE-8F77-17595AF9DDC4Q34697255-C6F9B70D-9E4C-4620-9736-E715E3A6D5DEQ34751911-F8A18C3E-52D5-4A90-B14D-D9D0B6D771B3Q34781793-4C60B67F-A1AA-4E91-A663-9ACEF06D5AD6Q35037280-AFBA33C7-7FB8-4029-974A-E58ED26B46E5Q35164254-158A471B-F4A0-4995-9743-1770B0CA58EEQ35201688-A763A370-2213-4E35-89C2-E60B60D7C6CAQ35209817-25DB94B5-8392-4005-AEE2-926B4FB68B73Q35460611-CB9085BB-800E-4C6D-A226-1BEBD82BD3FCQ35490206-CCA1F61A-AA80-4F3B-9A57-7DCAC1852E07Q35655354-F9BE5393-EA47-4859-BD9B-1F2B350CB986Q35931350-CFCFC572-2726-4F73-991E-32247035CD38Q35970217-AC07036B-AC37-4A8D-89FD-5FFC544A3738Q36056421-5DE18A2A-4011-4A02-8B9B-0CABE605EC6CQ36100675-8485F6D1-5880-4DAA-9747-C410027B6A10Q36158882-88B6633F-92FE-40E5-92B4-911267837B40Q36193129-F05B0005-2487-45F3-AE24-B67809AB7978Q36238959-8D525068-CEF7-4E5B-80BD-976EE5210F1EQ36249372-9B83F975-798F-49F8-A327-681BCD470875Q36287320-8B014595-F245-41E1-988F-E13AAF187142Q36359045-4AADA715-D04C-40A2-AADB-DBAD6D5ED890Q36394365-61046C18-16FF-46BC-9BB0-84DCA10221E1Q36564987-AE25838C-C6A4-4CC4-A58A-4847D6970A13Q36569898-FB34DF61-D031-472D-8396-E246EF4FE286Q36659518-CB70721D-8B40-4CDE-98C2-092C3BE95671Q36781387-989DFFA7-A65A-49A9-A6E6-11C6EBB32CDDQ36990886-96C723BB-7220-400C-A4B7-DAAE3C654CA9
P2860
description
2010 nî lūn-bûn
@nan
2010年の論文
@ja
2010年学术文章
@wuu
2010年学术文章
@zh-cn
2010年学术文章
@zh-hans
2010年学术文章
@zh-my
2010年学术文章
@zh-sg
2010年學術文章
@yue
2010年學術文章
@zh
2010年學術文章
@zh-hant
name
MOLCAS 7: the next generation.
@en
MOLCAS 7: the next generation.
@nl
type
label
MOLCAS 7: the next generation.
@en
MOLCAS 7: the next generation.
@nl
prefLabel
MOLCAS 7: the next generation.
@en
MOLCAS 7: the next generation.
@nl
P2093
P50
P356
P1476
MOLCAS 7: the next generation.
@en
P2093
Björn O Roos
Francesco Aquilante
Giovanni Ghigo
Luis Serrano-Andrés
Michal Pitonák
Miroslav Urban
Pavel Neogrády
Per-Ake Malmqvist
Valera Veryazov
P304
P356
10.1002/JCC.21318
P577
2010-01-01T00:00:00Z