Results 61 to 70 of about 51,702 (181)

DFT in catalysis: Complex equations for practical computing applications in chemistry

Digital Chemical Engineering
Density Functional Theory (DFT) has become the cornerstone of modern computational catalysis, providing a practical balance between accuracy and efficiency in describing molecular structure, bonding, and reactivity.
Artur Brotons Rufes, Sergio Posada Pérez, Albert Poater   +2 more
doaj   +1 more source

Proteinvermittelte Kupfer‐Redoxregulation: Rolle von Disulfidbrücken und allosterischer Modulation

Angewandte Chemie, Volume 138, Issue 15, 6 April 2026.
Copper binding triggers structural changes that expose a reactive disulphide bridge, enabling intrinsic Cu(II) reduction in folded proteins. SAXS, XAS, and QM/MM simulations reveal how globular proteins such as HSA and SOD1 employ disulphide‐mediated dynamics to modulate site accessibility and control copper redox chemistry.
Rebecca Sternke‐Hoffmann, Chang Liu, Xue Wang, Hegne Pupart, Xun Sun, Jan Gui‐Hyon Dreiser, Peep Palumaa, Qinghua Liao, Matthias Krack, Jinghui Luo   +9 more
wiley   +1 more source

Bis-Phenoxo-Cu^II₂ Complexes: Formal Aromatic Hydroxylation via Aryl-Cu^III Intermediate Species

Molecules, 2020
Ullmann-type copper-mediated arylC-O bond formation has attracted the attention of the catalysis and organometallic communities, although the mechanism of these copper-catalyzed coupling reactions remains a subject of debate.
Xavi Ribas, Raül Xifra, Xavier Fontrodona   +2 more
doaj   +1 more source

Valorização de cogumelos silvestres como alimentos funcionais: estudos de química computacional [PDF]

, 2011
As interacções intermoleculares desempenham um papel essencial nos diversos processos biológicos, sendo fundamental a compreensão destas interacções nos Sectores das Indústrias Farmacêuticas e de Alimentos Funcionais.
Abreu, Rui M.V., Ferreira, Isabel C.F.R., Froufe, Hugo J.C.   +2 more
core  

Accurate Prediction of Adsorption and Diffusion Energies of Single Metal Atoms Supported on MXenes from Machine Learning

npj 2D Materials and Applications
Single atom catalysts (SACs) are frontier composites maximizing the active phase activity, but require stabilization. This study conducted a high-throughput analysis of 54 pristine MXenes as supports for the 30 3d, 4d, and 5d transition metals (TMs ...
Daniel Dolz, Sara Pibernat, Ángel Morales-García, Francesc Viñes, Francesc Illas   +4 more
doaj   +1 more source

Pervasive cooperative mutational effects on multiple catalytic enzyme traits emerge via long-range conformational dynamics

Nature Communications, 2021
Connecting conformational dynamics and epistasis has so far been limited to a few proteins and a single fitness trait. Here, the authors provide evidence of positive epistasis on multiple catalytic traits in the evolution and dynamics of engineered ...
Carlos G. Acevedo-Rocha, Aitao Li, Lorenzo D’Amore, Sabrina Hoebenreich, Joaquin Sanchis, Paul Lubrano, Matteo P. Ferla, Marc Garcia-Borràs, Sílvia Osuna, Manfred T. Reetz   +9 more
doaj   +1 more source

Porous Hybrid Soft Actuators From Liquid Crystal Networks and Lyotropic Chromonic Liquid Crystal Templated Hydrogels

Advanced Materials, Volume 38, Issue 24, 27 April 2026.
The graphic illustrates the design of a hybrid bilayer composed of a liquid crystal hydrogel (LCH) and a liquid crystal network (LCN). The figure highlights the magnetic alignment of the chromonic hydrogel and the thermal‐responsive actuation of the LCN along with the LCH when both layers are aligned or misaligned, enabling programmable, light‐driven ...
Ramón Santiago Herrera Restrepo, Irving Hafed Tejedor García, Matthew Gene Scarfo, Negin Bouzari, Negar Rajabi, Olga Bantysh, Joel Torres‐Andrés, Christopher W. V. James, Maria Guix, Amirreza Aghakhani, Jordi Ignés‐Mullol, Salvador Pané, Josep Puigmartí‐Luis, Hamed Shahsavan   +13 more
wiley   +1 more source

Modelo no local de daño para hormigon afectado por reaccion alcali-silice (RAS) [PDF]

, 2014
La RAS es una reacción que se da entre los álcalis presentes en la pasta de cemento y la sílice reactiva de los agregados naturales. El producto de dicha reacción es un gel que se expande a través del tiempo, dependiendo del contenido de humedad y de la ...
Almenar, Martín Ernesto, Luege, Mariela, Orlando, Antonio   +2 more
core   +1 more source

Desymmetrization of Malonic Monoesters and Malonic Acids via Enantioselective Catalytic C(sp3)─H Oxidation

Angewandte Chemie, Volume 138, Issue 13, 23 March 2026.
Manganese‐catalyzed enantioselective C(sp3)─H lactonization with hydrogen peroxide enables the direct desymmetrization of malonic monoesters and malonic acids, providing highly enantioenriched γ‐ and δ‐lactones (up to >99% ee) ABSTRACT Malonate derivatives are readily available starting materials widely employed in the synthesis of bioactive compounds.
Nikos Siakavaras, Arnau Call, Massimo Bietti, Miquel Costas   +3 more
wiley   +1 more source

Cálculo do pKa de ácidos orgânicos de carbono e nitrogênio em dimetilsulfóxido: teste de uma nova parametrização do modelo PCM [PDF]

, 2004
TCC (graduação) - Universidade Federal de Santa Catarina. Centro de Ciências Físicas e Matemáticas. Curso de Química.O pKa de 17 ácidos orgânicos de carbono e nitrogênio com diferentes grupos funcionais foi determinado em dimetilsulfóxido (DMSO) por meio
ALMERINDO, Gizelle Inácio
core