Results: 979
J. Pablo Martínez, Miquel Solà
Open-Circuit Voltage of Organic Photovoltaics: A Time-Dependent and Unrestricted DFT Study in a P3HT/PCBM Complex
J. Phys. Chem. A, 2020, 124, 1300-1305
DOI: 10.1021/acs.jpca.9b10097Keywords: Density Functional Theory, Electron and energy transfer, Endohedral fullerenes, Excited states, Photovoltaic materials
Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk
Electron Transfer in Li+ -Doped Zn-Porphyrin–[10]CPP⊃Fullerene Junction. Charge-Separated Bands with Opposite Response to Polar Environment
J. Phys. Chem. B, 2020, 124, 9095-9102
DOI: 10.1021/acs.jpcb.0c05204Keywords: Electron and energy transfer, Excited states, Fullerenes, Photovoltaic materials, Photochemistry
Borys Ośmiałowski, Elizaveta F. Petrusevich, Magda A. Antoniak, Izabela Grela, Mohammed A. Bin Jassar, Marcin Nyk, Josep M. Luis, Beata Jędrzejewska, Robert Zaleśny, Denis Jacquemin
Controlling Two-Photon Action Cross Section by Changing a Single Heteroatom Position in Fluorescent Dyes
J. Phys. Chem. Lett., 2020, 11, 5920-5925
DOI: 10.1021/acs.jpclett.0c01438Keywords: Computational chemistry, Excited states, Nonlinear optical properties, Spectroscopy
Albert Poater
Michael Acceptors Tuned by the Pivotal Aromaticity of Histidine to Block COVID-19 Activity
J. Phys. Chem. Lett., 2020, 11, 6262-6265
DOI: 10.1021/acs.jpclett.0c01828Keywords: Aromaticity, Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms
Ahad Hanifpour, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh-Haghighi, Albert Poater
Group IV diamine bis(phenolate) catalysts for 1-decene oligomerization
Mol. Catal., 2020, 493, 111047
DOI: 10.1016/j.mcat.2020.111047Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms
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/D0CP01291BKeywords: 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/D0CP01844AKeywords: 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/d0cp02667kKeywords: Computational chemistry, Density Functional Theory, Method development
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/c9cp06620aKeywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy