Publications

Authors: Alexander Brinkmeier, Kristian E. Dalle, Lorenzo D’Amore, Roland A. Schulz, Sebastian Dechert, Serhiy Demeshko, Marcel Swart, Franc Meyer

Journal of the American Chemical Society, 2021, 143, 42, 17751-17760

DOI: 10.1021/jacs.1c08645

Keywords: Density Functional Theory, Excited states, High-valent metal complexes, Homogeneous catalysis, Oxidation

Evaluation of charge-transfer rates in fullerene-based donor–acceptor dyads with different density functional approximations

Authors: Pau Besalú-Sala, Alexander A. Voityuk, Josep M. Luis, Miquel Solà

Physical Chemistry Chemical Physics, 2021, 23, 9, 5376-5384

DOI: 10.1039/d0cp06510b

Keywords: Density Functional Theory, Electron and energy transfer, Fullerenes, Method development, Photovoltaic materials

Catalysis of CO2 reduction by diazapyridinophane complexes of Fe, Co, and Ni: CO2 binding triggered by combined frontier MO associations involving a SOMO

Authors: Yuto Sakaguchi, Arnau Call, Kosei Yamauchi, Ken Sakai

Dalton Transactions, 2021, 50, 44, 15983-15995

DOI: 10.1039/d1dt01877a

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

2020

Effect of Alkali Metal Cations on Length and Strength of Hydrogen Bonds in DNA Base Pairs

Authors: Olga A. Stasyuk, Miquel Solà, Marcel Swart, Célia Fonseca Guerra, Tadeusz Marek Krygowski, Halina Szatylowicz

ChemPhysChem, 2020, 21, 18, 2112-2126

DOI: 10.1002/cphc.202000434

Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Supramolecular chemistry

Mechanism of the Facile Nitrous Oxide Fixation by Homogeneous Ruthenium Hydride Pincer Catalysts

Authors: Sílvia Escayola, Miquel Solà, Albert Poater

Inorganic Chemistry, 2020, 59, 13, 9374-9383

DOI: 10.1021/acs.inorgchem.0c01252

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

Regioselective Synthesis and Characterization of Tris- and Tetra-Prato Adducts of M3N@C80 (M = Y, Gd)

Authors: Olesya Semivrazhskaya, Safwan Aroua, Maxim Yulikov, Adrian Romero-Rivera, Steven Stevenson, Marc Garcia-Borràs, Sílvia Osuna, Yoko Yamakoshi

Journal of the American Chemical Society, 2020, 142, 30, 12954-12965

DOI: 10.1021/jacs.9b13768

Keywords: Computational chemistry, Density Functional Theory, Endohedral fullerenes

The nido‐Cage⋅⋅⋅π Bond: A Non‐covalent Interaction between Boron Clusters and Aromatic Rings and Its Applications

Authors: Deshuang Tu, Hong Yan, Jordi Poater, Miquel Solà

Angewandte Chemie International Edition, 2020, 59, 23, 9018-9025

DOI: 10.1002/anie.201915290

Keywords: Aromaticity, Chemical bonding, Density Functional Theory

NWChem: Past, present, and future

Authors: E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning, M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, R. J. Harrison

The Journal of Chemical Physics, 2020, 152, 18

DOI: 10.1063/5.0004997

Keywords: Computational chemistry, Density Functional Theory, Method development

Sc3+-Promoted O–O Bond Cleavage of a (μ-1,2-Peroxo)diiron(III) Species Formed from an Iron(II) Precursor and O2 to Generate a Complex with an FeIV2(μ-O)2 Core

Authors: Saikat Banerjee, Apparao Draksharapu, Patrick M. Crossland, Ruixi Fan, Yisong Guo, Marcel Swart, Lawrence Que

Journal of the American Chemical Society, 2020, 142, 9, 4285-4297

DOI: 10.1021/jacs.9b12081

Keywords: Catalysis, Density Functional Theory, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms

Density functional approximations for consistent spin and oxidation states of oxoiron complexes

Authors: Filip Vlahovic, Maja Gruden, Stepan Stepanovic, Marcel Swart

International Journal of Quantum Chemistry, 2020, 120, 5

DOI: 10.1002/qua.26121

Keywords: Density Functional Theory, High-valent metal complexes, Spin states

Open-Circuit Voltage of Organic Photovoltaics: A Time-Dependent and Unrestricted DFT Study in a P3HT/PCBM Complex

Authors: J. Pablo Martínez, Miquel Solà

The Journal of Physical Chemistry A, 2020, 124, 7, 1300-1305

DOI: 10.1021/acs.jpca.9b10097

Keywords: Density Functional Theory, Electron and energy transfer, Endohedral fullerenes, Excited states, Photovoltaic materials

Mechanistic Insights into the ortho-Defluorination-Hydroxylation of 2-Halophenolates Promoted by a Bis(μ-oxo)dicopper(III) Complex

Authors: Pau Besalú-Sala, Carla Magallón, Miquel Costas, Anna Company, Josep M. Luis

Inorganic Chemistry, 2020, 59, 23, 17018-17027

DOI: 10.1021/acs.inorgchem.0c02246

Keywords: Density Functional Theory, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable catalysis

A Unified Framework for Understanding Nucleophilicity and Protophilicity in the SN2/E2 Competition

Authors: Pascal Vermeeren, Thomas Hansen, Paul Jansen, Marcel Swart, Trevor A. Hamlin, F. Matthias Bickelhaupt

Chemistry – A European Journal, 2020, 26, 67, 15538-15548

DOI: 10.1002/chem.202003831

Keywords: Computational chemistry, Density Functional Theory, Reaction mechanisms

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