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Results: 1619

Gerard Comas-Vilà, Pedro Salvador
Accurate57 Fe Mössbauer Parameters from General Gaussian Basis Sets
J. Chem. Theory Comput., 2021, 17, 7724-7731
DOI: 10.1021/acs.jctc.1c00722
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Spectroscopy

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

Sandra Codony, Carla Calvó-Tusell, Elena Valverde, Sílvia Osuna, Christophe Morisseau, M.Isabel Loza, José Brea, Concepción Pérez, MaríaIsabel Rodríguez-Franco, Javier Pizarro-Delgado, Rubén Corpas, Christian Griñán-Ferré, Mercè Pallàs, Coral Sanfeliu, Manuel Vázquez-Carrera, Bruce D. Hammock, Ferran Feixas, Santiago Vázquez
From the Design to theIn Vivo Evaluation of Benzohomoadamantane-Derived Soluble Epoxide Hydrolase Inhibitors for the Treatment of Acute Pancreatitis
J. Med. Chem., 2021, 64, 5429-5446
DOI: 10.1021/acs.jmedchem.0c01601
Keywords: Computational chemistry

Jun Wang, Baswanth Oruganti, Bo Durbeej
Computational Comparison of Chemical and Isotopic Approaches to Control the Photoisomerization Dynamics of Light-Driven Molecular Motors
J. Org. Chem., 2021, 86, 5552-5559
DOI: 10.1021/acs.joc.1c00063
Keywords: Ab initio theory, Computational chemistry, Excited states, Photochemistry, Reaction mechanisms

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

Ricardo Pino-Rios, Miquel Solà
The Relative Stability of Indole Isomers Is a Consequence of the Glidewell-Lloyd Rule
J. Phys. Chem. A, 2021, 125, 230–234
DOI: 10.1021/acs.jpca.0c09549

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

Deshuang Tu, Jiaxin Li, Fangxiang Sun, Hong Yan, Jordi Poater, Miquel Solà
Cage ···Cage Interaction: Boron Cluster-Based Noncovalent Bond and Its Applications in Solid-State Materials
JACS Au, 2021, 11, 2047-2057
DOI: 10.1021/jacsau.1c00348
Keywords: Aromaticity, Chemical bonding, Nanocages, Supramolecular chemistry

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