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Results: 56

Ferran Comas, Jèssica Latorre, Francisco Ortega, María Arnoriaga Rodríguez, Aina Lluch, Mònica Sabater, Ferran Rius, Xavier Ribas, Miquel Costas, Wifredo Ricart, Albert Lecube, JoséManuel Fernández-Real, JoséMaría Moreno-Navarrete
Morbidly obese subjects show increased serum sulfide in proportion to fat mass
Int J Obes, 2021, 45, 415–426
DOI: 10.1038/s41366-020-00696-z
Keywords: Method development

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

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

Pau Besalú-Sala, Alexander Voityuk, Josep M. Luis, Miquel Solà
Evaluation of Charge-Transfer Rates in Fullerene-Based Donor-Acceptor Dyads with Different Density Functional Approximations
Phys. Chem. Chem. Phys., 2021, 23, 5376-5384
DOI: 10.1039/D0CP06510B
Keywords: Density Functional Theory, Electron and energy transfer, Fullerenes, Method development, Photovoltaic materials

Miquel Solà, Miquel Duran, Jordi Poater
The energy components of the extended transition state energy decomposition analysis are path functions: the case of water tetramer
Theor Chem Acc, 2021, 140, 33
DOI: 10.1007/s00214-021-02730-3
Keywords: Chemical bonding, Density Functional Theory, Method development

Giorgio Capocasa, Marika Di Berto Mancini, Federico Frateloreto, Osvaldo Lanzalunga, Giorgio Olivo, Stefano Di Stefano
Easy Synthesis of a Self-Assembled Imine-based Iron(II) Complex Endowed with Crown-ethers Receptors
Eur. J. Org. Chem., 2020, 2020, 3390-3397
DOI: 10.1002/ejoc.202000388
Keywords: Catalysis, High-valent metal complexes, Method development, Oxidation, Supramolecular chemistry

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, and Xavi Ribas
Complete dynamic reconstruction of C₆₀, C₇₀ and (C₅₉N)₂ encapsulation into an adaptable supramolecular nanocapsule
J. Am. Chem. Soc., 2020, 142, 16051-16063
DOI: 10.1021/jacs.0c07591
Keywords: Computational chemistry, Fullerenes, Method development, Nanocages, Supramolecular chemistry

E. Apra, E.J. Bylaska, W.A. De Jong, N. Govind, K. Kowalski, T.P. Straatsma, M. Valiev, H.J.J. van Dam, Y. Alexeev, J.L. Anchell, V. Anisimov, F. 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. Cauet, Y. Chen, G.N. Chuev, C. Cramer, …, M. Swart, H.L. Taylor, G. Thomas, V. Tipparaju, D.G. Truhlar, K. Tsemekman, T. Van Voorhis, A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. Vogiatzis, D. Wang, J. Weare, M.J. Williamson, T. Windus, K. Wolinski, A.T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, R. Harrison
NWChem: Past, present, and future
J. Chem. Phys., 2020, 152, 184102-
DOI: 10.1063/5.0004997
Keywords: Computational chemistry, Density Functional Theory, Method development