Search Result "CASSCF."
The Photoreaction of Pyrylium Cation with Water: A DFT Study
Journal: Letters in Organic Chemistry
Volume: 19 Issue: 9 Year: 2022 Page: 739-742
Author(s):
Competition between Spin Excitation and Kondo Correlation in MagneticMolecular Junctions: Theoretical Insight from First-principles-based Simulations
Journal: Current Chinese Science
Volume: 2 Issue: 4 Year: 2022 Page: 310-324
Author(s):
Computational Studies of Photodissociation, Photoinduced Isomerization, and Stereochemistry of Coordination Complexes
Journal: Current Inorganic Chemistry (Discontinued)
Volume: 3 Issue: 3 Year: 2013 Page: 196-212
Author(s): Justyna M. Zurek,Martin J. Paterson
Ab initio Valence Bond Theory with Density Functional
Journal: Current Chinese Science
Volume: 3 Issue: 2 Year: 2023 Page: 141-153
Author(s):
Metabolic Electron Attachment as a Primary Mechanism For Toxicity Potentials of Halocarbons
Journal: Current Computer-Aided Drug Design
Volume: 12 Issue: 1 Year: 2016 Page: 62-72
Author(s): Krishnan Balasubramanian,Subhash C. Basak
Finite-Length Effect of Carbon Nanotubes on the Encapsulation and Decomposition of Nitromethane: ONIOM Calculation
Journal: Current Nanoscience
Volume: 7 Issue: 6 Year: 2011 Page: 1054-1060
Author(s): Luoxin Wang, Hantao Zou, Changhai Yi, Jie Xu, Weilin Xu
Review of Proteinochromism Modeling in Computational Chemistry
Journal: Current Organic Chemistry
Volume: 21 Issue: 10 Year: 2017 Page: 856-871
Author(s): Tobias Schwabe
Quantum Chemical Studies of the Ground States of the Metal Centres in Haem-Copper Oxidases
Journal: Current Inorganic Chemistry (Discontinued)
Volume: 2 Issue: 3 Year: 2012 Page: 316-324
Author(s): Mikael P. Johansson
Enzyme Informatics
Journal: Current Topics in Medicinal Chemistry
Volume: 12 Issue: 17 Year: 2012 Page: 1911-1923
Author(s): Rosanna G. Alderson,Luna De Ferrari,Lazaros Mavridis,James L. McDonagh,John B.O. Mitchell,Neetika Nath
Analysis of the Magnetic Exchange Interaction in Halide-Bridged Cu(II) Binuclear Complexes: Deciphering the Paths
Journal: Current Inorganic Chemistry (Discontinued)
Volume: 3 Issue: 3 Year: 2013 Page: 235-241
Author(s): Boris Le Guennic,Nicolas Ferré