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Results: 528

Jordi Poater, Juliane Heitkämper, Albert Poater, Valérie Maraval, Remi Chauvin
Zwitterionic Aromaticity on Azulene Extrapolated tocarbo ‐Azulene
Eur. J. Org. Chem., 2021, 2021, 6450-6458
DOI: 10.1002/ejoc.202101228
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Nonlinear optical properties

TusharKanti Das, Albert Poater
Review on the Use of Heavy Metal Deposits from Water Treatment Waste towards Catalytic Chemical Syntheses
IJMS, 2021, 22, 13383-
DOI: 10.3390/ijms222413383
Keywords: Catalysis, Sustainable Catalysis

Sergei F. Vyboishchikov, Alexander A. Voityuk
Fast non‐iterative calculation of solvation energies for water and non‐aqueous solvents
J Comput Chem, 2021, 42, 1184-1194
DOI: 10.1002/jcc.26531
Keywords: Method development

Sergei F. Vyboishchikov, Alexander A. Voityuk
Solvation Free Energies for Aqueous and Nonaqueous Solutions Computed Using PM7 Atomic Charges

J. Chem. Inf. Model.
, 2021, 61
, 4544-4553

DOI: 10.1021/acs.jcim.1c00885

Keywords: Method development

Marc Montilla, Josep M. Luis, Pedro Salvador
Origin-Independent Decomposition of the Static Polarizability
J. Chem. Theory Comput., 2021, 17, 1098-1105
DOI: 10.1021/acs.jctc.0c00926
Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Real-space analysis

Borys Ośmiałowski, Elizaveta F. Petrusevich, Katarzyna C. Nawrot, Bartłomiej K. Paszkiewicz, Marcin Nyk, Judyta Zielak, Beata Jȩdrzejewska, Josep M. Luis, Denis Jacquemin, Robert Zaleśny
Tailoring the nonlinear absorption of fluorescent dyes by substitution at a boron center
J. Mater. Chem. C, 2021, 9, 6225-6233
DOI: 10.1039/D1TC00062D
Keywords: Ab initio theory, Computational chemistry, Excited states, Nonlinear optical properties, Spectroscopy

Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander Voityuk
Photoinduced electron transfer in mechanically interlocked suit[3]ane systems
J. Mater. Chem. C, 2021, 9, 9436-9445
DOI: 10.1039/D1TC01673C
Keywords: Electron and energy transfer, Excited states, Nanocages, Photovoltaic materials, Supramolecular chemistry

Nicolas Joly, Léo Bettoni, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Phosphine-Free Ruthenium Complex-Catalyzed Synthesis of Mono- or Dialkylated Acyl Hydrazides via the Borrowing Hydrogen Strategy
J. Org. Chem., 2021, 86, 6813-6825
DOI: 10.1021/acs.joc.1c00654
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Sebastian P. Sitkiewicz, Eloy Ramos-Cordoba, Josep M. Luis, Eduard Matito
How Many Electrons Does a Molecular Electride Hold?
J. Phys. Chem. A, 2021, 125, 4819-4835
DOI: 10.1021/acs.jpca.1c02760
Keywords: Ab initio theory, Chemical bonding, Density Functional Theory, Nonlinear optical properties, Real-space analysis

Korinne Liosi, Anton J. Stasyuk, Fabio Masero, Alexander A. Voityuk, Thomas Nauser, Victor Mougel, Miquel Solà, Yoko Yamakoshi
Unexpected Disparity in Photoinduced Reactions of C60 and C70 in Water with the Generation of O2 •– or1 O2
JACS Au, 2021, 10, 1601-1611
DOI: 10.1021/jacsau.1c00239
Keywords: Electron and energy transfer, Excited states, Fullerenes, Photochemistry, Reaction mechanisms

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