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2020

Facing the Challenges of Borderline Oxidation State Assignments Using State-of-the-Art Computational Methods

Authors: Martí Gimferrer, Jeroen Van der Mynsbrugge, Alexis T. Bell, Pedro Salvador, Martin Head-Gordon

Inorganic Chemistry, 2020, 59, 20, 15410-15420

DOI: 10.1021/acs.inorgchem.0c02405

Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Oxidation, Real-space analysis

Fast and accurate calculation of hydration energies of molecules and ions

Authors: Alexander A. Voityuk, Sergei F. Vyboishchikov

Physical Chemistry Chemical Physics, 2020, 22, 26, 14591-14598

DOI: 10.1039/d0cp02667k

Keywords: Computational chemistry, Density Functional Theory, Method development

Cyclo[18]carbon: the smallest all-carbon electron acceptor

Authors: Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk

Chemical Communications, 2020, 56, 3, 352-355

DOI: 10.1039/c9cc08399e

Keywords: Density Functional Theory, Electron and energy transfer, Electron delocalization, Excited states, Photochemistry

Understanding the performance of a bisphosphonate Ru water oxidation catalyst

Authors: Jesús A. Luque-Urrutia, Jayneil M. Kamdar, Douglas B. Grotjahn, Miquel Solà, Albert Poater

Dalton Transactions, 2020, 49, 40, 14052-14060

DOI: 10.1039/d0dt02253e

Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable catalysis

A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities

Authors: Pau Besalú-Sala, Sebastian P. Sitkiewicz, Pedro Salvador, Eduard Matito, Josep M. Luis

Physical Chemistry Chemical Physics, 2020, 22, 21, 11871-11880

DOI: 10.1039/d0cp01291b

Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

2019

A Rh-Catalyzed Cycloisomerization/Diels–Alder Cascade Reaction of 1,5-Bisallenes for the Synthesis of Polycyclic Heterocycles

Authors: Albert Artigas, Jordi Vila, Agustí Lledó, Miquel Solà, Anna Pla-Quintana, Anna Roglans

Organic Letters, 2019, 21, 17, 6608-6613

DOI: 10.1021/acs.orglett.9b02032

Keywords: Catalysis, Cycloaddition, Density Functional Theory, Organometallics, Reaction mechanisms

Site-Selectivity of Prato Additions to C70: Experimental and Theoretical Studies of a New Thermodynamic Product at the dd-[5,6]-Junction

Authors: Korinne Liosi, Adrian Romero-Rivera, Olesya Semivrazhskaya, Caravaggio D. Caniglia, Marc Garcia-Borràs, Nils Trapp, Sílvia Osuna, Yoko Yamakoshi

Organic Letters, 2019, 21, 13, 5162-5166

DOI: 10.1021/acs.orglett.9b01756

Keywords: Cycloaddition, Density Functional Theory, Fullerenes

Examining the Factors That Govern the Regioselectivity in Rhodium-Catalyzed Alkyne Cyclotrimerization

Authors: Òscar Torres, Martí Fernàndez, Àlex Díaz-Jiménez, Anna Pla-Quintana, Anna Roglans, Miquel Solà

Organometallics, 2019, 38, 14, 2853-2862

DOI: 10.1021/acs.organomet.9b00347

Keywords: Catalysis, Cycloaddition, Density Functional Theory, Organometallics, Reaction mechanisms

Regioselectivity in Diels–Alder Cycloadditions of #6094C68 Fullerene with a Triplet Ground State

Authors: Albert Artigas, Israel Fernández, Miquel Solà

The Journal of Organic Chemistry, 2019, 84, 14, 9017-9024

DOI: 10.1021/acs.joc.9b00921

Keywords: Aromaticity, Cycloaddition, Density Functional Theory, Fullerenes, Reaction mechanisms

Structures of Gd3N@C80 Prato Bis-Adducts: Crystal Structure, Thermal Isomerization, and Computational Study

Authors: Olesya Semivrazhskaya, Adrian Romero-Rivera, Safwan Aroua, Sergey I. Troyanov, Marc Garcia-Borràs, Steven Stevenson, Sílvia Osuna, Yoko Yamakoshi

Journal of the American Chemical Society, 2019, 141, 28, 10988-10993

DOI: 10.1021/jacs.9b05603

Keywords: Cycloaddition, Density Functional Theory, Fullerenes

Photoinduced Charge Shift in Li+-Doped Giant Nested Fullerenes

Authors: Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk

The Journal of Physical Chemistry C, 2019, 123, 27, 16525-16532

DOI: 10.1021/acs.jpcc.9b02354

Keywords: Density Functional Theory, Electron and energy transfer, Excited states, Fullerenes, Photochemistry

Connecting and combining rules of aromaticity. Towards a unified theory of aromaticity

Authors: Miquel Solà

WIREs Computational Molecular Science, 2019, 9, 4

DOI: 10.1002/wcms.1404

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization

Effect of Exocyclic Substituents and π-System Length on the Electronic Structure of Chichibabin Diradical(oid)s

Authors: Sílvia Escayola, Marc Callís, Albert Poater, Miquel Solà

ACS Omega, 2019, 4, 6, 10845-10853

DOI: 10.1021/acsomega.9b00916

Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Excited states

Directed Hydroxylation of sp2 and sp3 C–H Bonds Using Stoichiometric Amounts of Cu and H2O2

Authors: Rachel Trammell, Lorenzo D’Amore, Alexandra Cordova, Pavel Polunin, Nan Xie, Maxime A. Siegler, Paola Belanzoni, Marcel Swart, Isaac Garcia-Bosch

Inorganic Chemistry, 2019, 58, 11, 7584-7592

DOI: 10.1021/acs.inorgchem.9b00901

Keywords: Catalysis, Density Functional Theory, Homogeneous catalysis, Oxidation, Reaction mechanisms

Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes

Authors: Robert Zaleśny, Miroslav Medved’, Sebastian P. Sitkiewicz, Eduard Matito, Josep M. Luis

Journal of Chemical Theory and Computation, 2019, 15, 6, 3570-3579

DOI: 10.1021/acs.jctc.9b00139

Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

Is Excited‐State Aromaticity a Driving Force for Planarization of Dibenzannelated 8π‐Electron Heterocycles?

Authors: Josene Toldo, Ouissam El Bakouri, Miquel Solà, Per‐Ola Norrby, Henrik Ottosson

ChemPlusChem, 2019, 84, 6, 712-721

DOI: 10.1002/cplu.201900066

Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Excited states

Exploiting the Aromatic Chameleon Character of Fulvenes for Computational Design of Baird‐Aromatic Triplet Ground State Compounds

Authors: Sangeeta Yadav, Ouissam El Bakouri, Kjell Jorner, Hui Tong, Christian Dahlstrand, Miquel Solà, Henrik Ottosson

Chemistry – An Asian Journal, 2019, 14, 10, 1870-1878

DOI: 10.1002/asia.201801821

Keywords: Aromaticity, Density Functional Theory, Electron delocalization, Excited states, Photochemistry

Trapping of a Highly Reactive Oxoiron(IV) Complex in the Catalytic Epoxidation of Olefins by Hydrogen Peroxide

Authors: Xenia Engelmann, Deesha D. Malik, Teresa Corona, Katrin Warm, Erik R. Farquhar, Marcel Swart, Wonwoo Nam, Kallol Ray

Angewandte Chemie International Edition, 2019, 58, 12, 4012-4016

DOI: 10.1002/anie.201812758

Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Homogeneous catalysis

Peculiar Photoinduced Electron Transfer in Porphyrin–Fullerene Akamptisomers

Authors: Antony J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk

Chemistry – A European Journal, 2019, 25, 10, 2577-2585

DOI: 10.1002/chem.201804999

Keywords: Density Functional Theory, Electron and energy transfer, Electron delocalization, Excited states, Fullerenes

Mechanism of the Manganese-Pincer-Catalyzed Acceptorless Dehydrogenative Coupling of Nitriles and Alcohols

Authors: Jesús A. Luque-Urrutia, Miquel Solà, David Milstein, Albert Poater

Journal of the American Chemical Society, 2019, 141, 6, 2398-2403

DOI: 10.1021/jacs.8b11308

Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable catalysis

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