Spectroscopic Expression of the External Surface Sites of H‑ZSM‑5
Treps, Laureline, Demaret, Coralie, Wisser, Dorothea, Harbuzaru, Bogdan, Méthivier, Alain, Guillon, Emmanuelle, Benedis, Denys Viktorovych, Gomez, Axel, Bruin, Theodorus de, Rivallan, Mickaël, Catita, Leonor, Lesage, Anne, Chizallet, Céline
Published in Journal of physical chemistry. C (28.01.2021)
Published in Journal of physical chemistry. C (28.01.2021)
Get full text
Journal Article
First-principle based modeling of urea decomposition kinetics in aqueous solutions
Nicolle, André, Cagnina, Stefania, de Bruin, Theodorus
Published in Chemical physics letters (01.11.2016)
Published in Chemical physics letters (01.11.2016)
Get full text
Journal Article
Insight into the Reactivity of Olefins in the Pauson−Khand Reaction
de Bruin, Theodorus J. M, Milet, Anne, Greene, Andrew E, Gimbert, Yves
Published in Journal of organic chemistry (20.02.2004)
Published in Journal of organic chemistry (20.02.2004)
Get full text
Journal Article
New Amines for CO2 Capture. IV. Degradation, Corrosion, and Quantitative Structure Property Relationship Model
Martin, Sandrine, Lepaumier, Helene, Picq, Dominique, Kittel, Jean, de Bruin, Theodorus, Faraj, Abdelaziz, Carrette, Pierre-Louis
Published in Industrial & engineering chemistry research (09.05.2012)
Published in Industrial & engineering chemistry research (09.05.2012)
Get full text
Journal Article
Aqueous Zirconium Complexes for Gelling Polymers. A Combined X-ray Absorption Spectroscopy and Quantum Mechanical Study
Rose, Jérôme, De Bruin, Theodorus J. M, Chauveteau, Guy, Tabary, René, Hazemann, Jean-Louis, Proux, Olivier, Omari, Aziz, Toulhoat, Hervé, Bottero, Jean-Yves
Published in The journal of physical chemistry. B (03.04.2003)
Published in The journal of physical chemistry. B (03.04.2003)
Get full text
Journal Article
Impact of Associated Gases on Equilibrium and Transport Properties of a CO2 Stream: Molecular Simulation and Experimental Studies
Creton, Benoit, de Bruin, Theodorus, Le Roux, Dominique, Duchet-Suchaux, Pierre, Lachet, Véronique
Published in International journal of thermophysics (2014)
Published in International journal of thermophysics (2014)
Get full text
Journal Article
Reaction Kinetics of a Selected Number of Elementary Processes Involved in the Thermal Decomposition of 9-Methylphenanthrene Using Density Functional Theory
de Bruin, Theodorus J. M, Lorant, François, Toulhoat, Hervé, Goddard, William A
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (18.11.2004)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (18.11.2004)
Get full text
Journal Article
Effects of surface orientations of Cr2O3 on CO2 adsorption: A DFT approach
Kumar, Anand, Ropital, Francois, de Bruin, Theodorus, Diawara, Boubakar
Published in Applied surface science (01.11.2020)
Published in Applied surface science (01.11.2020)
Get full text
Journal Article
Lessons Learned from Semiempirical Methods for the Li-Ion Battery Solid Electrolyte Interphase
Bin Jassar, Mohammed, Michel, Carine, Abada, Sara, De Bruin, Theodorus, Tant, Sylvain, Nieto-Draghi, Carlos, Steinmann, Stephan N.
Published in Journal of physical chemistry. C (29.02.2024)
Published in Journal of physical chemistry. C (29.02.2024)
Get full text
Journal Article
Lessons Learned from Semi-Empirical Methods for the Li-Ion Battery Solid Electrolyte Interphase
Bin Jassar, Mohammed, Michel, Carine, Abada, Sara, de Bruin, Theodorus, Tant, Sylvain, Nieto-Draghi, Carlos, Steinmann, Stephan N.
Published in Journal of physical chemistry. C (29.02.2024)
Published in Journal of physical chemistry. C (29.02.2024)
Get full text
Journal Article
Geometry and electronic structure of bis-(glycinato)-CuII·2H2O complexes as studied by density functional B3LYP computations
de Bruin, Theodorus J. M., Marcelis, Antonius T. M., Zuilhof, Han, Sudhölter, Ernst J. R.
Published in Physical chemistry chemical physics : PCCP (1999)
Published in Physical chemistry chemical physics : PCCP (1999)
Get full text
Journal Article
Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: An Application to Water Adsorption on Alumina
Dumortier, Loïc, Chizallet, Céline, Creton, Benoit, de Bruin, Theodorus, Verstraelen, Toon
Published in Journal of chemical theory and computation (14.05.2024)
Published in Journal of chemical theory and computation (14.05.2024)
Get full text
Journal Article