about
Spin-orbit ab initio investigation of the photolysis of bromoiodomethaneMetal-free photochemical silylations and transfer hydrogenations of benzenoid hydrocarbons and grapheneMolcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic tableAgostic interaction in the methylidene metal dihydride complexes H2MCH2 (M=Y, Zr, Nb, Mo, Ru, Th, or U).Simple N[triple bond]UF3 and P[triple bond]UF3 molecules with triple bonds to uranium.A combined theoretical and experimental study of simple terminal group 6 nitride and phosphide N[triple bond]MX3 and P[triple bond]MX3 molecules.The prediction of the nuclear quadrupole splitting of 119Sn Mössbauer spectroscopy data by scalar relativistic DFT calculations.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).Analysis of a Compound Class with Triplet States Stabilized by Potentially Baird Aromatic [10]Annulenyl Dicationic Rings.Correction: Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex.Utilizing high performance computing for chemistry: parallel computational chemistry.The chemistry of bioluminescence: an analysis of chemical functionalities.Mechanism of activated chemiluminescence of cyclic peroxides: 1,2-dioxetanes and 1,2-dioxetanones.MOLCAS 7: the next generation.Photostability Mechanisms in Human γB-Crystallin: Role of the Tyrosine Corner Unveiled by Quantum Mechanics and Hybrid Quantum Mechanics/Molecular Mechanics Methodologies.Revisiting the Nonadiabatic Process in 1,2-Dioxetane.Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods.Proton/Hydrogen Transfer Mechanisms in the Guanine-Cytosine Base Pair: Photostability and Tautomerism.Analytical Gradients of Hartree-Fock Exchange with Density Fitting Approximations.Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex.Spin-orbit ab initio investigation of the ultraviolet photolysis of diiodomethane.Color-tuning mechanism of firefly investigated by multi-configurational perturbation method.Local properties of quantum chemical systems: the LoProp approach.The Bergman cyclizations of the enediyne and its N-substituted analogs using multiconfigurational second-order perturbation theory.Theoretical study of the chemiluminescent decomposition of dioxetanone.Are the bio- and chemiluminescence states of the firefly oxyluciferin the same as the fluorescence state?Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study.What Is the Price of Open-Source Software?Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection.Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections.Electronic structure of the two isomers of the anionic form of p-coumaric acid chromophore.Computation of conical intersections by using perturbation techniques.Accurate ab initio density fitting for multiconfigurational self-consistent field methods.Linear scaling multireference singles and doubles configuration interaction.Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane.Attractive electron-electron interactions within robust local fitting approximations.Analytic Gradients for Complete Active Space Pair-Density Functional Theory.Dynamical Insights into the Decomposition of 1,2-Dioxetane.How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model.
P50
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P50
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Zweeds onderzoeker
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Roland Lindh
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Roland Lindh
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