Quantum chemistry is revolutionizing the field of catalysis by providing a deeper understanding of the molecular-level interactions that drive catalytic reactions. This computational approach allows researchers to simulate the electronic structure and properties of catalysts with high precision, helping to explain how catalysts lower the activation energy of chemical reactions and select specific reaction pathways. One of the key applications of quantum chemistry in catalysis is the study of reaction mechanisms, where it provides insights into the formation and transformation of reaction intermediates, the nature of transition states, and the energetics of chemical processes. By applying methods such as density functional theory (DFT), scientists can predict the stability and reactivity of different catalyst structures, guiding the design of more efficient catalytic materials. For instance, in the case of catalytic reactions involving metal-organic frameworks (MOFs) or single-atom catalysts, quantum chemistry can help to predict how the electronic properties of these materials will influence their reactivity and selectivity.
Title : A desirable framework for establishing a resource circulation society
Dai Yeun Jeong, Jeju National University, Korea, Republic of
Title : Design of efficient and stable structured catalysts for biofuels transformation into syngas by using advanced technologies of nanocomposite active components synthesis, supporting on heat conducting substrates and sintering
Vladislav Sadykov, Novosibirsk State University, Russian Federation
Title : Dipotassium cobalt pyrophosphate: From solid-state synthesis to the assessment of K2CoP2O7 for the oxidative degradation of methylene blue
Nora Elouhabi, Ibn Tofail University, Morocco
Title : Personalized and Precision Medicine (PPM) as a unique healthcare model through Bi-odesign-Inspired Bio- and chemical engineering applications to secure the human healthcare and biosafety: Engineering of biocatalysts - from evolution to creation
Sergey Suchkov, R&D Director of the National Center for Human Photosynthesis, Mexico
Title : Enhanced photocatalytic activities of NaLi1.07Co2.94(MoO4)5 nanoparticles under solar light
Rawia Nasri, University of Tunis El Manar, Tunisia
Title : Sulfur-doped geometry-tunable carbon nitride nanotubes with high crystallinity for visible light nitrogen fixation
Yuxiang Zhu, Yunnan University, China