Publications

Authors: Ferran Comas, Jèssica Latorre, Francisco Ortega, María Arnoriaga Rodríguez, Aina Lluch, Mònica Sabater, Ferran Rius, Xavier Ribas, Miquel Costas, Wifredo Ricart, Albert Lecube, José Manuel Fernández-Real, José María Moreno-Navarrete

International Journal of Obesity, 2021, 45, 2, 415-426

DOI: 10.1038/s41366-020-00696-z

Keywords: Method development

Accurate 57Fe Mössbauer Parameters from General Gaussian Basis Sets

Authors: Gerard Comas-Vilà, Pedro Salvador

Journal of Chemical Theory and Computation, 2021, 17, 12, 7724-7731

DOI: 10.1021/acs.jctc.1c00722

Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Spectroscopy

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

2020

Complete Dynamic Reconstruction of C60, C70, and (C59N)2 Encapsulation into an Adaptable Supramolecular Nanocapsule

Authors: Cristina García-Simón, Cédric Colomban, Yarkin Aybars Çetin, Ana Gimeno, Míriam Pujals, Ernest Ubasart, Carles Fuertes-Espinosa, Karam Asad, Nikos Chronakis, Miquel Costas, Jesús Jiménez-Barbero, Ferran Feixas, Xavi Ribas

Journal of the American Chemical Society, 2020, 142, 37, 16051-16063

DOI: 10.1021/jacs.0c07591

Keywords: Computational chemistry, Fullerenes, Method development, Nanocages, Supramolecular chemistry

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

Bond orders in metalloporphyrins

Authors: Marcel Swart

Theoretical Chemistry Accounts, 2020, 139, 10

DOI: 10.1007/s00214-020-02667-z

Keywords: Chemical bonding, Computational chemistry, Method development, Molecular similarity

Can We Safely Obtain Formal Oxidation States from Centroids of Localized Orbitals?

Authors: Martí Gimferrer, Gerard Comas-Vilà, Pedro Salvador

Molecules, 2020, 25, 1, 234

DOI: 10.3390/molecules25010234

Keywords: Chemical bonding, Computational chemistry, Method development, 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

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

Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems

Authors: Miroslav Medved', Alex Iglesias-Reguant, Heribert Reis, Robert W. Góra, Josep M. Luis, Robert Zaleśny

Physical Chemistry Chemical Physics, 2020, 22, 7, 4225-4234

DOI: 10.1039/c9cp06620a

Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy

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