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Results: 91

Robert Zaleśny, Miroslav Medveď, Robert W. Góra, Heribert Reis, Josep M. Luis
Partitioning of interaction-induced nonlinear optical properties of molecular complexes. I. Hydrogen-bonded systems
Phys. Chem. Chem. Phys., 2018, 20, 19841-19849
DOI: 10.1039/c8cp02967a
Keywords: Ab initio theory, Catalysis, Computational chemistry, Density Functional Theory, Nonlinear optical properties

Marina Corbella, AlexanderA. Voityuk, Carles Curutchet
How abasic sites impact hole transfer dynamics in GC-rich DNA sequences
Phys. Chem. Chem. Phys., 2018, 20, 23123-23131
DOI: 10.1039/C8CP03572E

Alexander A. Voityuk, Anton J. Stasyuk, Sergei F. Vyboishchikov
A simple model for calculating atomic charges in molecules
Phys. Chem. Chem. Phys., 2018, 20, 23328-23337
DOI: 10.1039/c8cp03764g
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Method development, Real-space analysis

Long Van Duong, Eduard Matito, Miquel Solà, Hadi Behzadi, Mohammad Jafar Momeni, Minh Tho Nguyen
The electronic structure and stability of germanium tubes Ge30 H12 and Ge33 H12
Phys. Chem. Chem. Phys., 2018, 20, 23467-23479
DOI: 10.1039/c8cp03737j
Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Nanocages

Yago García-Rodeja, Miquel Solà, Israel Fernández
Influence of the charge on the reactivity of azafullerenes
Phys. Chem. Chem. Phys., 2018, 20, 28011-28018
DOI: 10.1039/C8CP06031B
Keywords: Computational chemistry, Cycloaddition, Density Functional Theory, Fullerenes, Reaction mechanisms

Lluís Blancafort, Alexander A. Voityuk
Thermally induced hopping model for long-range triplet excitation energy transfer in DNA
Phys. Chem. Chem. Phys., 2018, 20, 4997-5000
DOI: 10.1039/c7cp07811k
Keywords: Computational chemistry, Electron and energy transfer, Photochemistry

Mohit Chawla, Albert Poater, Pau Besalú-Sala, Kanav Kalra, Romina Oliva, Luigi Cavallo
Theoretical characterization of sulfur-to-selenium substitution in an emissive RNA alphabet: impact on H-bonding potential and photophysical properties
Phys. Chem. Chem. Phys., 2018, 20, 7676-7685
DOI: 10.1039/C7CP07656H
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Molecular similarity

Naeimeh Bahri-Laleh, Ahad Hanifpour, Seyed Amin Mirmohammadi, Albert Poater, Mehdi Nekoomanesh-Haghighi, Giovanni Talarico, Luigi Cavallo
Computational modeling of heterogeneous Ziegler-Natta catalysts for olefins polymerization
Progress in Polymer Science, 2018, 84, 89-114
DOI: 10.1016/j.progpolymsci.2018.06.005
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

Barbara Ticconi, Arianna Colcerasa, Stefano Di Stefano, Osvaldo Lanzalunga, Andrea Lapi, Marco Mazzonna, Giorgio Olivo
Oxidative functionalization of aliphatic and aromatic amino acid derivatives with H2 O2 catalyzed by a nonheme imine based iron complex
RSC Adv., 2018, 8, 19144-19151
DOI: 10.1039/C8RA02879F
Keywords: Catalysis, Electron and energy transfer, High-valent metal complexes, Oxidation, Reaction mechanisms

Anton J. Stasyuk, Miquel Solà, Alexander A. Voityuk
Reliable charge assessment on encapsulated fragment for endohedral systems
Sci. Rep., 2018, SR 8, Article Number 2882
DOI: 10.1038/s41598-018-21240-0
Keywords: Chemical bonding, Density Functional Theory, Endohedral fullerenes, Nanocages


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