Search Result "Broken-Symmetry DFT"
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
Modeling Transition Metal Complexes in the Framework of the Spin-Crossover Phenomenon: A DFT Perspective
Journal: Current Inorganic Chemistry (Discontinued)
Volume: 3 Issue: 3 Year: 2013 Page: 242-259
Author(s): Latevi Max Lawson Daku
Applications of Density Functional Theory (DFT) to Investigate the Structural, Spectroscopic and Magnetic Properties of Lanthanide(III) Complexes
Journal: Current Inorganic Chemistry
Volume: 1 Issue: 1 Year: 2011 Page: 91-116
Author(s): Carlos Platas-Iglesias, Adrian Roca-Sabio, Martin Regueiro-Figueroa, David Esteban-Gomez, Andres de Blas, Teresa Rodriguez-Blas
A Theoretical Study of Substitution Effect on an Electrocyclization Reaction
Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 16 Issue: 5 Year: 2013 Page: 408-412
Author(s): Mohammad Reza Zardoost, Seyyed Amir Siadati
Alternating Ferro- and Antiferromagnetic Couplings in One-Dimensional Chain Hexachlorodicuprate(II), (MV)[CuCl3]2 (MV = Methyl Viologen)
Journal: Current Inorganic Chemistry (Discontinued)
Volume: 3 Issue: 2 Year: 2013 Page: 94-100
Author(s): Yasushi Seki,Atsushi Okazawa,Masaya Enomoto,Jun Harada,Keiichiro Ogawa,Norimichi Kojima
An Overview of Fuel Cells and Simulation Models: Review on Solid Oxide Fuel Cells
Journal: Current Physical Chemistry
Volume: 5 Issue: 3 Year: 2015 Page: 223-252
Author(s): Jose G. S. Canchaya, Nelson C. Furtado, Carlton A. Taft
Substituted Polyacenes as Prospective Modifiers of TiO2 Surface
Journal: Current Physical Chemistry
Volume: 1 Issue: 3 Year: 2011 Page: 242-260
Author(s): Marek Oszajca, Przemyslaw Kwolek, Justyna Mech, Konrad Szacilowski
Progress in Electronic-Structure Based Computational Methods: From Small Molecules to Large Molecular Systems of Biological Significance
Ebook: Frontiers in Computational Chemistry
Volume: 6 Year: 2022
Author(s): Josep M. Oliva-Enrich
Doi: 10.2174/9789815036848122060008
Studying Double Group Transfer Reactions by Means of Computational Methods
Journal: Current Organic Chemistry
Volume: 14 Issue: 1 Year: 2010 Page: 1578-1585
Author(s): Israel Fernandez, Fernando P. Cossio
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