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    (most recent first). Actual h-index: 44

Computational Modelling of the Interactions Between Polyoxometalates and Biological Systems
Gil, Adria; Carbo, Jorge J.
FRONTIERS IN CHEMISTRY, 2022, 10, -.
On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments
Sanchez-Mansilla, A.; Sousa, C.; Kathir, R. K.; Broer, R.; Straatsma, T. P.; de Graaf, C.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 24, 11931-11944.
Mechanistic Insights of Photocatalytic CO2 Reduction: Experimental versus Computational Studies
Masdeu-Bulto, Anna M.; Reguero, Mar; Claver, Carmen
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2022, , -.
Immobilized Molecular Catalysts for CO2 Photoreduction
Reguero, Mar; Claver, Carmen; Carrilho, Rui Miguel Barroso; Masdeu-Bulto, Anna Maria
ADVANCED SUSTAINABLE SYSTEMS, 2022, , -.
Seeking the Optimal Descriptor for S(N)2 Reactions through Statistical Analysis of Density Functional Theory Results
Moran-Gonzalez, Lucia; Besora, Maria; Maseras, Feliu
JOURNAL OF ORGANIC CHEMISTRY, 2022, 87, 363-372.
Molecular Transition Metal Oxide Electrocatalysts for the Reversible Carbon Dioxide-Carbon Monoxide Transformation
Azaiza-Dabbah, Dima; Vogt, Charlotte; Wang, Fei; Masip-Sanchez, Albert; Graaf, Coen; Poblet, Josep M.; Haviv, Eynat; Neumann, Ronny
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2022, 61, -.
Understanding the Binding Properties of N-heterocyclic Carbenes through BDE Matrix App
Moran-Gonzalez, Lucia; Pedregal, Jaime Rodriguez-Guerra; Besora, Maria; Maseras, Feliu
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2022, 2022, -.
N=N Bond Cleavage by Tantalum Hydride Complexes: Mechanistic Insights and Reactivity
Alvarez-Ruiz, Elena; Carbo, Jorge J.; Gomez, Manuel; Hernandez-Prieto, Cristina; Hernan-Gomez, Alberto; Martin, Avelino; Mena, Miguel; Ricart, Josep M.; Salom-Catala, Antoni; Santamaria, Cristina
INORGANIC CHEMISTRY, 2022, 61, 474-485.
GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions.
Straatsma, T P; Broer, R; Sanchez-Mansilla, A; Sousa, C; de Graaf, C
Journal of chemical theory and computation, 2022, , -.
New phosphotetradecavanadate hybrids: crystal structure, DFT analysis, stability and binding interactions with bio-macromolecules.
Zarroug, Rim; Artetxe, Benat; Ayed, Brahim; Lopez, Xavier; Ribeiro, Nadia; Correia, Isabel; Pessoa, Joao Costa
Dalton transactions (Cambridge, England : 2003), 2022, , -.