Toward a systematic molecular orbital theory for excited states
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Bridging nonliving and living matterSpin-orbit ab initio investigation of the photolysis of bromoiodomethaneOptimal control of ultrafast laser driven many-electron dynamics in a polyatomic molecule: N-methyl-6-quinolone.FA(I):A(+) and FA(II):Cu(+) laser activity and photographic sensitization at the low coordinated surfaces of AgBr ab initio calculations.Dipole switching in large molecules described by explicitly time-dependent configuration interaction.Ultrafast electronic excitations of small sodium clusters and the onset of electron thermalization.Dissociation dynamics of thiolactic acid at 193 nm: detection of the nascent OH product by laser-induced fluorescence.Real versus artifactual symmetry-breaking effects in Hartree-Fock, density-functional, and coupled-cluster methods.Photodissociation dynamics of acetoxime in gas phase.Time-dependent configuration-interaction calculations of laser-pulse-driven many-electron dynamics: controlled dipole switching in lithium cyanide.Photodissociation of Mg+-XCH3 (X=F, Cl, Br, and I) complexes. II. Fragment angular and energy distributions.Electronic optical response of molecules in intense fields: comparison of TD-HF, TD-CIS, and TD-CIS(D) approaches.Franck-Condon analysis of laser-induced fluorescence excitation spectrum of anthranilic acid: evaluation of geometry change upon S(0) --> S(1) excitation.Enhanced functionality for donor-acceptor oligothiophenes by means of inclusion of BODIPY: synthesis, electrochemistry, photophysics, and model chemistry.Ultrafast photochemistry of methyl hydroperoxide on ice particles.Keeping Mars warm with new super greenhouse gases.The effects of H-bonding and sterics on the photoreactivity of a trimethyl butyrophenone derivative.Toward a general mechanism of electron capture dissociation.High-order electron-correlation methods with scalar relativistic and spin-orbit corrections.Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation.Experimental and theoretical study of o-substituent effect on the fluorescence of 8-hydroxyquinolineAnalytic gradients, geometry optimization and excited state potential energy surfaces from the particle-particle random phase approximation.H-bonded N-heterocyclic base-pair phototautomerizational potential barrier and mechanism: The 7-azaindole dimer.The somatic autosomal mutation matrix in cancer genomes.Controlling the high frequency response of H2 by ultra-short tailored laser pulses: A time-dependent configuration interaction study.Photoenolization of o-Methylvalerophenone Ester Derivative.Dual hydrogen-bonding motifs in complexes formed between tropolone and formic acid.The decomposition of benzenesulfonyl azide: a matrix isolation and computational study.Rational Design of Advanced Photosensitizers Based on Orthogonal BODIPY Dimers to Finely Modulate Singlet Oxygen Generation.An open-source framework for analyzing N-electron dynamics. I. Multideterminantal wave functions.Dexter energy transfer pathways.Progress and challenges in the calculation of electronic excited states.Quantum chemical description of absorption properties and excited-state processes in photosynthetic systems.Chalcogenide clusters of copper and silver from silylated chalcogenide sources.Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems.An open-source framework for analyzing N-electron dynamics. II. Hybrid density functional theory/configuration interaction methodology.Quantum and classical dynamics of reactive scattering of H2 from metal surfaces.Experimental and theoretical studies on fluvastatin primary photoproduct formation.Emission shaping in fluorescent proteins: role of electrostatics and π-stacking.Probing ground and low-lying excited states for HIO2 isomers.
P2860
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P2860
Toward a systematic molecular orbital theory for excited states
description
article
@en
wetenschappelijk artikel
@nl
наукова стаття, опублікована в січні 1992
@uk
ലേഖനം
@ml
name
Toward a systematic molecular orbital theory for excited states
@en
Toward a systematic molecular orbital theory for excited states
@nl
type
label
Toward a systematic molecular orbital theory for excited states
@en
Toward a systematic molecular orbital theory for excited states
@nl
prefLabel
Toward a systematic molecular orbital theory for excited states
@en
Toward a systematic molecular orbital theory for excited states
@nl
P2093
P356
P1476
Toward a systematic molecular orbital theory for excited states
@en
P2093
James B. Foresman
John A. Pople
Martin Head-Gordon
Michael J. Frisch
P304
P356
10.1021/J100180A030
P577
1992-01-01T00:00:00Z