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Results: 1524

Jun Wang, Baswanth Oruganti, Bo Durbeej
Unidirectional Rotary Motion in Isotopically Chiral Molecular Motors: A Computational Analysis
Org. Lett., 2020, 22, 7113-7117
DOI: 10.1021/acs.orglett.0c02436
OpenAccess: Link
Keywords: Computational chemistry, Excited states, Photochemistry

Luis Miguel Azofra, Sai V. C. Vummaleti, Ziyun Zhang, Albert Poater, Luigi Cavallo
σ/π Plasticity of NHCs on the Ruthenium–Phosphine and Ruthenium═Ylidene Bonds in Olefin Metathesis Catalysts
Organometallics, 2020, 39, 3972-3982
DOI: 10.1021/acs.organomet.0c00536

Pau Besalú-Sala, Sebastian P. Sitkiewicz, Pedro Salvador, Eduard Matito, Josep M. Luis
A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities
Phys. Chem. Chem. Phys., 2020, 22, 11871-11880
DOI: 10.1039/D0CP01291B
OpenAccess: Link
Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

Rafael Islas, Diego Inostroza, David Arias-Olivares, Bernardo Zúñiga-Gutiérrez, Jordi Poater, Miquel Solà
Analysis of the electronic delocalization in some isoelectronic analogues of B₁₂ doped with beryllium and/or carbon
Phys. Chem. Chem. Phys., 2020, 22, 12245-12259
DOI: 10.1039/D0CP01844A
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Electron delocalization

Alexander A. Voityuk, Sergei F. Vyboishchikov
Fast and accurate calculation of hydration energies of molecules and ions
Phys. Chem. Chem. Phys., 2020, 22, 14591-14598
DOI: 10.1039/d0cp02667k
OpenAccess: Link
Keywords: Computational chemistry, Density Functional Theory, Method development

Iker Lamas, Raúl Montero, Virginia Martínez-Martínez, Asier Longarte, Lluís Blancafort
An nπ* gated decay mediates excited-state lifetimes of isolated azaindoles
Phys. Chem. Chem. Phys., 2020, 22, 18639-18645
DOI: 10.1039/D0CP02635B
OpenAccess: –
Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms, Spectroscopy

Miroslav Medved’, Alex Iglesias-Reguant, Heribert Reis, Robert W. Góra, Josep M. Luis, Robert Zaleśny
Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems
Phys. Chem. Chem. Phys. , 2020, 22, 4225-4234
DOI: 10.1039/c9cp06620a
OpenAccess: Link
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy

Halina Szatylowicz, Paulina H. Marek, Olga A. Stasyuk, Tadeusz M. Krygowski, Miquel Solà
Substituted adenine quartets: interplay between substituent effect, hydrogen bonding, and aromaticity
RSC Adv., 2020, 10, 23350-23358
DOI: 10.1039/d0ra04585c
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Supramolecular chemistry

Marcel Swart
Bond orders in metalloporphyrins
Theor. Chem. Acc., 2020, 139, 160
DOI: 10.1007/s00214-020-02667-z
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Method development, Molecular similarity

Marcel Swart
Dealing with spin states in computational organometallic catalysis
Top. Organomet. Chem, 2020, 67, 191-226
DOI: 10.1007/3418_2020_49
OpenAccess: –
Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Reaction mechanisms, Spin states