Results 41 to 50 of about 4,505 (161)

The Role of Zn–Hf Site Proximity and Oxygen Vacancies for Methanol Formation Over ZnHfOx Catalysts Under CO2 Hydrogenation Conditions

Angewandte Chemie, EarlyView.
ZnHfOx catalysts enable highly selective hydrogenation of CO2 to methanol over a wide range of Zn contents, as the Zn‐VO‐Hf active motif (VO = oxygen vacancy) exists not only in solid solution‐type ZnHfOx for low Zn contents (≤ 35 mol%), but also as HfOx cluster/single atom decorated ZnO surfaces for Zn contents > 95 mol%.
Alexander Oing, Diana Piankova, Jean C. Villa‐Arpi, Muhammad Helmi Risansyauqi, Hector Prats, Felix Donat, Paula M. Abdala, Aleix Comas‐Vives, Christoph R. Müller   +8 more
wiley   +2 more sources

Sistemas cuánticos individuales

Educación Química, 2013
Individual Quantum Systems The Nobel Prize in Physics for 2012 was awarded to Serge Haroche and David J. Wineland “for ground-breaking experimental methods that enable measuring and manipulation of individual quantum systems”.
Jorge A. Campos
doaj   +1 more source

TFM 2020/21 Máster en Química Teórica y Modelización Computacional [PDF]

, 2023
Trabajo de Fin de Máster en Química Teórica y Modelización Computacional Antonio Cebreiro Gallardo - Time-resolved spin-orbit effects in hydrogen ...
VV. AA
core  

Predicting Pt-195 NMR Chemical Shift and ¹J(¹⁹⁵Pt-³¹P) Coupling Constant for Pt(0) Complexes Using the NMR-DKH Basis Sets

Magnetochemistry, 2021
Pt(0) complexes have been widely used as catalysts for important reactions, such as the hydrosilylation of olefins. In this context, nuclear magnetic resonance (NMR) spectroscopy plays an important role in characterising of new structures and elucidating
Joyce H. C. e Silva, Hélio F. Dos Santos, Diego F. S. Paschoal   +2 more
doaj   +1 more source

TFM. 2012/13 Máster en Química Teórica y Modelización Computacional [PDF]

, 2016
Trabajos de Fin de Máster en Química Teórica y Modelización Computacional.
AA, VV
core   +2 more sources

In Silico Screening of the DrugBank Database to Search for Possible Drugs against SARS-CoV-2

Molecules, 2021
Coronavirus desease 2019 (COVID-19) is responsible for more than 1.80 M deaths worldwide. A Quantitative Structure-Activity Relationships (QSAR) model is developed based on experimental pIC50 values reported for a structurally diverse dataset.
Sebastián A. Cuesta, José R. Mora, Edgar A. Márquez   +2 more
doaj   +1 more source

GAS PHASE DECOMPOSITION OF T-BUTYL METHYL ETHER CATALYZED BY DIFFERENT HYDROGEN HALIDES: A DFT STUDY

infoANALITÍCA, 2022
The gas phase decomposition of t-butyl methyl ether catalyzed by hydrogen halides is studied. Four different hydrogen halides (fluorine, chlorine, bromine, and iodine) were evaluated to determine the electronic influence of the halogen in the reaction ...
Sebastian Adolfo Cuesta, Jose Mora, Edgar Márquez   +2 more
doaj   +1 more source

TFM. 2011/12 Máster en Química Teórica y Modelización Computacional [PDF]

, 2016
Trabajos de Fin de Máster en Química Teórica y Modelización Computacional.
AA, VV
core   +2 more sources

A Cu‐Based Near‐IR Active MOF with an Ion‐Pair Guest Exhibiting Versatile and Selective Gas‐Solid Reactivity

Advanced Materials, EarlyView.
The new Cu‐containing MOF (Me2NH2)(CuICl2)@[Cu4(INA)4Cl2O]·1.5dmf (3) contains a cation and an anion as guests and shows UV‐near‐mid‐IR absorption and near‐IR emission. MOF 3 shows gas‐solid reactivity in the presence of NH3 and HCOOH to yield two new 3D MOF.
Rajat Saha, Alejandro Cortés‐Villena, Silvia Gómez‐Coca, Alberto Fernández‐Alarcón, Joaquín Calbo, Raquel E. Galian, Enrique Ortí, Eliseo Ruiz, Mónica Giménez‐Marqués, Samia Benmansour, Carlos J. Gómez‐García   +10 more
wiley   +1 more source

Historia de la Química Teórica en España [PDF]

, 2011
Química teórica, química computacional, química cuántica, mecánica estadística, química teórica española.Se presenta una visión histórica de la Química Teórica en España. Se consideran tres etapas: inicios, expansión y madurez.
Bertran Rusca, Joan
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