Found: 18
Select item for more details and to access through your institution.
Excited-State Decay in the Photoisomerisation of Azobenzene: A New Balance between Mechanisms.
- Published in:
- ChemPhysChem, 2016, v. 17, n. 19, p. 3068, doi. 10.1002/cphc.201600502
- By:
- Publication type:
- Article
Direct methods for non-adiabatic dynamics: connecting the single-set variational multi-configuration Gaussian (vMCG) and Ehrenfest perspectives.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1937-2
- By:
- Publication type:
- Article
Excited States of Conjugated Hydrocarbons Using the Molecular Mechanics - Valence Bond (MMVB) Method: Conical Intersections and Dynamics.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 670, doi. 10.1007/s00214-006-0113-5
- By:
- Publication type:
- Article
A valence-bond-based complete-active-space self-consistent-field method for the evaluation of bonding in organic molecules.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 2, p. 92, doi. 10.1007/s00214-003-0459-x
- By:
- Publication type:
- Article
Excited states of conjugated hydrocarbon radicals using the molecular mechanics – valence bond (MMVB) method.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 2, p. 105, doi. 10.1007/s00214-003-0461-3
- By:
- Publication type:
- Article
Computing the Ultrafast and Radiationless Electronic Excited State Decay of Cytosine and 5‐methyl‐cytosine Cations: Uncovering the Role of Dynamic Electron Correlation.
- Published in:
- ChemPhotoChem, 2019, v. 3, n. 9, p. 856, doi. 10.1002/cptc.201900105
- By:
- Publication type:
- Article
Using Density Functional Theory Based Methods to Investigate the Photophysics of Polycyclic Aromatic Hydrocarbon Radical Cations: A Benchmark Study on Naphthalene, Pyrene and Perylene Cations.
- Published in:
- ChemPhotoChem, 2019, v. 3, n. 9, p. 763, doi. 10.1002/cptc.201900130
- By:
- Publication type:
- Article
Front Cover: Modelling Photoionisation in Isocytosine: Potential Formation of Longer‐Lived Excited State Cations in its Keto Form (ChemPhysChem 21/2021).
- Published in:
- ChemPhysChem, 2021, v. 22, n. 21, p. 2138, doi. 10.1002/cphc.202100734
- By:
- Publication type:
- Article
Modelling Photoionisation in Isocytosine: Potential Formation of Longer‐Lived Excited State Cations in its Keto Form.
- Published in:
- ChemPhysChem, 2021, v. 22, n. 21, p. 2140, doi. 10.1002/cphc.202100733
- By:
- Publication type:
- Article
Modelling Photoionisation in Isocytosine: Potential Formation of Longer‐Lived Excited State Cations in its Keto Form.
- Published in:
- ChemPhysChem, 2021, v. 22, n. 21, p. 2172, doi. 10.1002/cphc.202100402
- By:
- Publication type:
- Article
The application of the ONIOM hybrid method to the cycloaddition reactions of bromo-substituted 2(H)-pyran-2-ones<sup>1</sup>.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 872, doi. 10.1139/V09-027
- By:
- Publication type:
- Article
Application of the unitary group approach to evaluate spin density for configuration interaction calculations in a basis of <italic>S</italic><sup>2</sup> eigenfunctions.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 12, p. 1, doi. 10.1002/qua.25559
- By:
- Publication type:
- Article
Potential energy surfaces of pseudoaromatic molecules: An MMVB and CASSCF study of pentalene.
- Published in:
- International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 505, doi. 10.1002/(SICI)1097-461X(1996)60:1<505::AID-QUA49>3.0.CO;2-7
- By:
- Publication type:
- Article
Direct versus Mediated Through-Space Magnetic Interactions: A First Principles, Bottom-Up Reinvestigation of the Magnetism of the Pyridyl-Verdazyl:Hydroquinone Molecular Co-Crystal.
- Published in:
- Chemistry - A European Journal, 2006, v. 12, n. 15, p. 3995, doi. 10.1002/chem.200501182
- By:
- Publication type:
- Article
The Mechanism of Magnetic Interactions in the Bulk Ferromagnet para-(Methylthio)Phenyl Nitronyl Nitroxide (YUJNEW): A First Principles, Bottom-Up, Theoretical Study.
- Published in:
- Chemistry - A European Journal, 2004, v. 10, n. 24, p. 6422, doi. 10.1002/chem.200400493
- By:
- Publication type:
- Article
Significance of a Zwitterionic State for Fulgide Photochromism: Implications for the Design of Mimics.
- Published in:
- Angewandte Chemie, 2010, v. 122, n. 16, p. 2975, doi. 10.1002/ange.200907250
- By:
- Publication type:
- Article
A simple approach for improving the hybrid MMVB force field: Application to the photoisomerization of s-cis butadiene.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 11, p. 1357
- By:
- Publication type:
- Article
Significance of a Zwitterionic State for Fulgide Photochromism: Implications for the Design of Mimics.
- Published in:
- Angewandte Chemie International Edition, 2010, v. 49, n. 16, p. 2913, doi. 10.1002/anie.200907250
- By:
- Publication type:
- Article