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Publications
Results: 338
Martin Floor, Kengjie Li, Miquel Estévez-Gay, Luis Agulló, PauMarc Muñoz-Torres, Jenn K. Hwang, Sílvia Osuna, Jordi Villà-Freixa
SBMOpenMM: A Builder of Structure-Based Models for OpenMM
J. Chem. Inf. Model., 2021, 61, 3166-3171
DOI: 10.1021/acs.jcim.1c00122Keywords: Computational chemistry, Enzyme design, Molecular Dynamics simulations
Neville J. A. Coughlan, Mark H. Stockett, Christina Kjær, Eleanor K. Ashworth, Philip C. Bulman Page, Stephen R. Meech, Steen Brøndsted Nielsen, Lluís Blancafort, W. Scott Hopkins, James N. Bull
Action spectroscopy of the isolated red Kaede fluorescent protein chromophore
J. Chem. Phys., 2021, 155, 124304-
DOI: 10.1063/5.0063258Keywords: Computational chemistry, Excited states, Spectroscopy
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.0c00926Keywords: 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.1c00722Keywords: 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/D1TC00062DKeywords: Ab initio theory, Computational chemistry, Excited states, Nonlinear optical properties, Spectroscopy
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.0c01601Keywords: Computational chemistry, Molecular Dynamics simulations, Non-covalent interactions
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.1c00063Keywords: 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.1c00654Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis
Mahtab Tabrizi, Samahe Sadjadi, Gerard Pareras, Mehdi Nekoomanesh-Haghighi, Naeimeh Bahri-Laleh, Albert Poater
Efficient hydro-finishing of polyalfaolefin based lubricants under mild reaction condition using Pd on ligands decorated halloysite
Journal of Colloid and Interface Science, 2021, 581, 939-953
DOI: 10.1016/j.jcis.2020.08.112Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry
Sajjad Gharajedaghi, Zahra Mohamadnia, Ebrahim Ahmadi, Mohamadreza Marefat, Gerard Pareras, Sílvia Simon, Albert Poater, Naeimeh Bahri-Laleh
Experimental and DFT study on titanium-based half-sandwich metallocene catalysts and their application for production of 1-hexene from ethylene
Mol. Catal., 2021, 509, 111636
DOI: 10.1016/j.mcat.2021.111636Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms