A Theoretical Study on the Photochemical Isomerization of 2,6-Dimethylpyrazine by Maurizio D’Auria

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Is There a Quadruple Fe-C Bond in FeC(CO)₃? by Tommaso Nottoli, Filippo Lipparini

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Theoretical prediction on the structures of the HMgN- and HNMg- anions using multiconfigurational methods by Xiao Cui-Ping, Li Wen-Zuo, Li Qing-Zhong, Cheng Jian-Bo

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Electronic Structure of Cubane-Like Vanadium–Nitrogen Cationic Clusters [V₄N₄]⁺ and [V₆N₆]⁺ by Piao He, Jian-Guo Zhang, John E. McGrady

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Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2 by Javier Segarra-Martí, Antonio Francés-Monerris, Daniel Roca-Sanjuán, Manuela Merchán

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Numerical methods in understanding reaction pathways NOx oxidation by Justyna Jaroszyńska-Wolińska, Szymon Malinowski

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Assessing Covalency in Cerium and Uranium Hexachlorides: A Correlated Wavefunction and Density Functional Theory Study by Reece Beekmeyer, Andrew Kerridge

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Decomposition of d- and f-Shell Contributions to Uranium Bonding from the Quantum Theory of Atoms in Molecules: Application to Uranium and Uranyl Halides by Jonathan Tanti, Meghan Lincoln, Andy Kerridge

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The First Step and the Cob(II)alamin Cofactor Inactive Particles Reactivation in the Updated Mechanism of the Methionine Synthase Process by Tudor Spataru

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Mechanism of the Photochemical Isomerization and Oxidation of 2-Butenedial: A Theoretical Study by Andrea Maranzana, Glauco Tonachini

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Chemical Bonding in Three-Membered Ring Systems by Nina Strasser, Alexander F. Sax

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The Role of Anisotropic Exchange in Single Molecule Magnets: A CASSCF/NEVPT2 Study of the Fe4 SMM Building Block [Fe2(OCH3)2(dbm)4] Dimer by Alessandro Lunghi, Federico Totti

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7-Hydroxyquinoline·(NH3)3: A Model for Excited State H-Atom Transfer Along an Ammonia Wire by Christian Tanner, Carine Manca, Samuel Leutwyler

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The Miracle of Vitamin B12 Biochemistry by Tudor Spataru

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The Second Protonation in the Bio-Catalytic Cycles of the Enzymes Cytochrome P450 and Superoxide Reductase by Tudor Spataru, Lisa Maria Dascalu, Andreea Moraru, Mariana Moraru

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Light-Induced Control of the Spin Distribution on Cu–Dithiolene Complexes: A Correlated Ab Initio Study by Jhon Zapata-Rivera, Carmen J. Calzado

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Curve Effect on Singlet Diradical Contribution in Kekulé-type Diradicals: A Sensitive Probe for Quinoidal Structure in Curved π-Conjugated Molecules by Misaki Matsumoto, Ivana Antol, Manabu Abe

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Comparative Study of the Gas-phase Cyclodimer Formations of Uracil and 6-azauracil in Excited State and Through Conical Intersections S0/S1 by Pavlina Bogomilova Kancheva, Vassil Borissov Delchev

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Molecular Structure, Thermodynamic and Spectral Characteristics of Metal-Free and Nickel Complex of Tetrakis(1,2,5-thiadiazolo)porphyrazine by Yuriy A. Zhabanov, Alexey V. Eroshin, Igor V. Ryzhov, Ilya A. Kuzmin, Daniil N. Finogenov, Pavel A. Stuzhin

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Modus Operandi of a Pedalo-Type Molecular Switch: Insight from Dynamics and Theoretical Spectroscopy by Mario Taddei, Marco Garavelli, Saeed Amirjalayer, Irene Conti, Artur Nenov

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