Catalytic reactions computational areas of catalysis. Medical search. Frequent questions

Through bioinspired synthesis, in operando characterization, and reaction testing our group hopes to unlock new catalytic possibilities. (montana.edu)
This book focuses on emerging techniques in heterogeneous catalysis, from new methodology for catalysts design and synthesis, surface studies and operando spectroscopies, ab initio techniques, to critical catalytic systems as relevant to energy and the environment. (researchandmarkets.com)
Maginn , who joined the Notre Dame faculty in 1995, was cited for "distinguished contributions to increased energy conversion efficiency and 'green' chemistry through the computational simulation and modeling of the characterization, synthesis and behavior of ionic liquids. (nd.edu)
Dalton Transactions is a journal for all areas of inorganic chemistry, which encompasses the organometallic, bioinorganic and materials chemistry of the elements, with applications including synthesis, catalysis, energy conversion/storage, electrical devices and medicine. (rsc.org)
Two notable examples of this catalysis are the fixation of CO 2 to epoxides for the synthesis of cyclic carbonates and the reduction of CO 2 to CO. Recent examples of COFs for the capture of CO 2 will be discussed followed by COF catalysts which use CO 2 as a feedstock for the production of value-added products. (frontiersin.org)
The strong interaction among techniques-including controlled catalytic synthesis, synchrotron-based characterization studies, kinetic measurements, and theoretical modeling-was essential for this study, " Liu said. (bnl.gov)
Current projects include autothermal reforming of hydrocarbons, solid oxide fuel cell anode catalysts, automotive emission control catalysis, photocatalysis, production of synthetic fuel via Fischer-Tropsch synthesis, cellulosic biomass conversion into fuels and value added chemicals, and gas sensors. (umich.edu)
Jacobsen, E. N. "Catalytic Enantioselective Synthesis of Difluorinated Alkyl Bromides. (dartmouth.edu)
It is also aimed at those in academia, particularly graduates and post-graduates with a background in synthesis and catalysis. (soci.org)
His research interests lie in the design and mechanistic understanding of new catalytic reactions for organic synthesis. (soci.org)
Articles on the synthesis of organometallic complexes, catalysis, design of catalytic processes, bioorganometallic chemistry, and structure and reactivity of main group metals, transition metals, and lanthanides are of significant interest of the Organometallic Section of Molecules . (mdpi.com)
One of these projects focusses on bimetallic alloy catalysts for methanol synthesis and conversion involving Dr Mohamed Fadlalla and Christopher Mullins from the University of Cape Town's Centre of Catalysis and c*Change , South Africa's DST-NRF Centre of Excellence in Catalysis Research. (start-project.org)
Dr Michael Higham works with Professor Richard Catlow's group at Cardiff University and is supported by GCRF START to provide computational insights for experimental work utilising the synchrotron facilities at Diamond Light Source Ltd. Michael's current research project concerns Cu-based catalysts for methanol synthesis from CO2. (start-project.org)

Catalytic systems being developed include transition metal catalysts (including methods to prevent coarsening of nanoparticles at higher temperatures) and zeolite templated materials. (montana.edu)
In particular, her group is interested in homogeneous transition metal catalysts for achieving highly selective or unusual reactions. (montana.edu)
Research areas include catalyst-controlled chemoselectivity in cross-coupling reactions and developing catalysts that can functionalize methane by new mechanistic pathways. (montana.edu)
Moving towards solution infiltrated catalysts to achieve nano-scale (10-80 nm), high surface area electro-catalyst coverage, yields some detriment to the use of nano-metallic catalysts. (montana.edu)
Heterogeneous Catalysts: Advanced Design, Characterization and Applications is an important book for catalytic chemists, materials scientists, surface chemists, physical chemists, inorganic chemists, chemical engineers, and other professionals working in the chemical industry. (researchandmarkets.com)
They are macromolecular biological catalysts and accelerate chemical reactions. (biochemistryconferences.com)
Work reporting new catalysts for well-studied reactions must contextualize the reported results within the state-of-the-art to demonstrate impact and advancement. (rsc.org)
Studies that generate ill-defined species in situ and/or report tables of catalytic data without appropriate comparison with existing catalysts will not be considered at Dalton Transactions . (rsc.org)
Recognized experts in organometallic chemistry and homogeneous catalysis, the authors present a comprehensive overview of the conceptual and practical aspects of non-noble metal catalysts. (wiley-vch.de)
The study of metal clusters is inspiring great interest, partially for the potential use of synthetic clusters in industrial applications, such as catalysts in catalytic converters. (sciencedaily.com)
He says that applying computer simulations, known as computational chemistry, can lead the way towards developing quantum-controlled catalysts formed from atomically precise clusters. (sciencedaily.com)
Discovering the underlying principles that determine the behavior of catalysts-the chemical "deal makers" that bring reactants together-could provide the key to more selective reactions. (bnl.gov)
We were trying to identify the key catalytic principles that make it select one pathway or another, with the idea that these principles could then guide the design of catalysts for an even wider range of reactions. (bnl.gov)
By studying catalysts pairing another metal with palladium, scientists identified two arrangements, or phases, that determine the reaction pathway. (bnl.gov)
Understanding chemical reactions, developing better catalysts, and engineering reacting systems is a core component of chemical engineering. (umich.edu)
Some systems of interest include dispersed metal ions on amorphous supports, metallic clusters supported on metal oxides, and homogeneous organometallic catalysts for a variety of important reactions. (umich.edu)
Here, the oxygen evolution reaction (OER) has broad applications in electrochemical devices, but it often requires expensive and scarce Ir-based catalysts in acid electrolyte. (osti.gov)
The questions guide students through the definition of catalysts, turnover frequency, turnover number, and require the students to extract information from a table of catalytic data. (ionicviper.org)
In comparison to a-surface that is prevalently exposed in unoriented HAP-based catalysts, the c-surface (i.e., (002) crystalline plane) of HAP-based catalysts exhibited up to 47-fold enhancement in areal rate in both reactions. (osti.gov)
Catalysis Research is an international peer-reviewed Open Access journal published quarterly online by LIDSEN Publishing Inc. This periodical is devoted to publishing high-quality papers that describe the most significant and cutting-edge research in all areas of catalysts and catalyzed reactions. (lidsen.com)
The studies will emphasize on morphological and catalytic properties of these heterogeneous catalysts and their application on the achievement of chemicals, biofuels and added value products. (lidsen.com)
Computational experts like Michael can predict how certain catalysts perform and we can try to confirm that with our techniques which is a reciprocal learning process," says Professor Michael Claeys, Director of c*Change. (start-project.org)
Identifying catalytically active structures or intermediates in homogeneous and heterogeneous catalysis is a formidable challenge.It is well known that even for industrially leading catalytic processes there is a limited understanding regarding the catalytic activity of the working catalysts as well as the catalytic intermediates involved in the catalysis mechanisms. (mpg.de)

Improving the properties of materials through computational design, experimental characterization, and novel synthetic approaches. (oregonstate.edu)

In addition to standard organic, organometallic, and inorganic chemistry lab techniques, we also use computational tools to gain insight into the structure and reactivity of catalytic systems. (montana.edu)
However, owing to the complexity of catalytic processes, the fleeting and frequently highly sensitive nature of intermediates and the associated challenges in gaining fundamental mechanistic understanding, insight-driven developments and especially reactivity designs have so far been extremely rare. (rwth-aachen.de)
The objective of this proposal is to capitalize on the tools of experimental and computational chemistry as a powerful means to gain access to the fundamental mechanistic details of key catalytic steps that are required to allow reactivity design. (rwth-aachen.de)
We welcome studies that report new models of reactivity, selectivity, bonding or structure, or new computational methods, that have relevance for the design of subsequent experiments. (rsc.org)
Garavelli, Marco , COBRAMM (part 1): a Tunable QM/MM Approach to Chemical Reactivity, Structure and Physico-Chemical Properties Prediction , in: COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. (unibo.it)
For both theory and experiment, we looked not just at the catalyst samples as they were originally prepared, but also as they undergo phase transformations during the reaction," said Ping Liu, an expert in DFT calculations in the Catalysis Reactivity and Structure group of Brookhaven's Chemistry Division. (bnl.gov)
Woerpel, K. A. " Reactions of Allylmagnesium Halides with Carbonyl Compounds: Reactivity, Structure, and Mechanism. (dartmouth.edu)
As in addition to spectroscopy, reactivity plays an essential role in understanding the structure and the properties of catalytic active centers, the group shows activity in defining protocols that can deliver accurate energetics in problems similar to those met in solid state catalysis. (mpg.de)

They act as a catalyst for a chemical reaction, whether that reaction involves the execution of DNA for the purpose of cell repair or for the digestion of any types of meat as well as poultry. (biochemistryconferences.com)
They are formed of a catalyst -- usually in the form of a precious metal such as platinum, palladium, or rhodium -- a catalyst support material, and a wash-coat designed to disperse the catalytic materials over a wide surface area. (sciencedaily.com)
The modeling studies used "density functional theory" (DFT) to predict how the arrangement of atoms that make up the catalyst changes as the reaction progresses, based on things like the binding energies between different sets of atoms and the energies needed to break and remake chemical bonds. (bnl.gov)
But under reaction conditions, when you expose the catalyst to CO 2 and ethane, those metals start to move. (bnl.gov)
Catalysis research in Professor Johannes Schwank's lab is focused on correlations between the catalyst structure, composition and catalytic function in reactions of industrial importance. (umich.edu)
Dimethyl-β-CD was a better catalyst for this specific reaction than β-CD because of its stronger van der Waals interaction with the pre-organized reactants and better performance in reducing the activation energy. (biorxiv.org)
The current catalyst range for these processes extends from traditional strong acids and bases, transition metals, and heterogeneous materials to environmentally friendly enzymes and catalytic antibodies. (aiche.org)
Nevertheless, a practical limitation to the use of L-proline as a catalyst stems from long reaction times and a low turnover number. (aiche.org)
The next step is Michael's computational work to help us to calculate certain insights from the results such as how the catalyst looks and how the reactant is interacting with the catalyst. (start-project.org)

The research interests of the members of the Chemical Physics Thematic Research Group are diverse, with groups focusing on high-end laser and NMR spectroscopies, kinetics and modelling of atmospheric chemical reactions, experimental and theoretical biophysical chemistry, polymers at interfaces, and statistical and quantum mechanics. (mcgill.ca)
39i) How Accurate Is the Mean-Field Approximation for Catalytic Kinetics? (aiche.org)
Experimental kinetics techniques are unable to pinpoint definitively the nature of the rate-enhancing interactions in the catalytic cycle. (aiche.org)

Research at Michigan in this increasingly significant area includes biomass conversion to fuels and chemicals, electrochemical reactions, plasma chemistry, petroleum production, biochemical engineering, environmental catalysis, fuel cells, CO2 capture and conversion. (umich.edu)

For more than 60 years, this series has dedicated itself to record and present the latest progress in the field of catalysis, providing the scientific community with comprehensive and authoritative reviews. (elsevier.com)
This series is an invaluable and comprehensive resource for chemical engineers and chemists working in the field of catalysis in both academia and industry. (elsevier.com)
Another critical step to advancing the field of catalysis is to look into the microscopic details of the underlying reaction pathways and key intermediates. (auburn.edu)

This is important, because enhancing the catalytic activity of some clusters may greatly reduce the utilization of precious metals as catalytic agents. (sciencedaily.com)

Examination of topics including non-innocent ligands, proton-coupled electron transfer, and multi-nuclear complexes provide essential background information, while areas such as kinetic lability and lifetimes of intermediates reflect current research and shifting trends in the field. (wiley-vch.de)
Our primary objectives are to determine critical Moco maturation, transport and sulfuration steps, define the mechanism of MsrP and the role of the MPT in Msr mediated catalysis, and understand the electronic structure of key paramagnetic intermediates in DMSOR family enzymes using a combined spectroscopic approach augmented by detailed bonding, spectroscopic, and reaction coordinate calculations. (hhs.gov)
The rationale for this research is that a comprehensive understanding of Moco maturation and transport, the complex interplay between Mo the MPT in Msr catalysis, and the nature of paramagnetic DMSOR family intermediates will provide new insights into disease states and have a positive impact on human health. (hhs.gov)
We will test our central hypothesis in order to accomplish the objectives of this proposal through the successful pursuit of three Specific Aims 1) Understand Moco maturation, transport, and sulfuration, 2) Determine electronic structure contributions to MsrP catalysis, 3) Determine the electronic and geometric structure of paramagnetic intermediates in DMSOR family enzymes. (hhs.gov)
All stable intermediates and transition states along the reaction coordinates were located using the Gaussian 03 computational chemistry software. (aiche.org)

His research focuses on computational statistical thermodynamics, in which atomistic-level computational methods are developed and utilized to obtain a fundamental understanding of the link between the physical properties of materials and their chemical constitution. (nd.edu)
Non-Noble Metal Catalysis provides an authoritative survey of the field, from fundamental concepts and computational methods to industrial applications and reaction classes. (wiley-vch.de)
Lab members are currently working on a number of projects that aim to address various issues in the fields of energy and environment, functional nanomaterials, industrially-important reactions and fundamental heterogeneous catalysis. (umich.edu)
There exist fundamental gaps in the knowledge base regarding the final steps of molybdenum cofactor (Moco) biosynthesis and sulfuration, how the Mo methionine sulfoxide reductase utilizes the pyranopterin dithiolene component (MPT) of the cofactor in catalysis, and the role of non-MPT ligands in the catalytic cycles of dimethylsulfoxide reductase family enzymes. (hhs.gov)
For a greener and sustainable future, catalysis research has been increased many-fold, and one of the first steps toward this end is to understand the fundamental structure-property relationships underlying catalysis for crucial systems. (auburn.edu)

Research in the Neufeldt group targets the design, optimization, and understanding of catalytic systems for transforming small molecules into value-added compounds such as sequence-controlled polymers and fuels. (montana.edu)
He examines human evolution from several perspectives and his research sheds light on some of the most common misperceptions about human nature, specifically in the areas of race, sex and aggression. (nd.edu)
His research has made many contributions to the areas of photo-induced catalytic reactions and design of next generation solar cells using semiconductor and metal nanoparticles, nanostructures and nanocomposites, advanced materials such as inorganic-organic hybrid assemblies for utilizing renewable energy resources, and environmental remediation. (nd.edu)
The broad subject coverage of the Conference and its size provide an excellent setting for participants to gain valuable insight into progress in research areas beyond their own. (biochemistryconferences.com)
Computational research that merely reproduces experimental data is not normally suitable for Dalton Transactions . (rsc.org)
With the further improvement and development of multi-scale models and computational simulation methods, the full-scale simulation research of the enormous and complex biological enzyme catalytic process can be explicated, and related research in enzyme engineering can also be supported. (computabio.com)
Global Simulations of Enzymatic Catalysis is a personalized and customized innovative scientific research service. (computabio.com)
Inc. in Japan have reviewed research that might be leading the way towards a new generation of automotive catalytic converters. (sciencedaily.com)
He reviewed research on different types of catalytic reactions involving metal clusters whose sizes were atomically controlled. (sciencedaily.com)
He pointed out that not much research has been done in the area of atomically controlled cluster catalysis, with the exception of studies on carbon monoxide oxidation reaction. (sciencedaily.com)
His research indicates that catalytic activity is strongly affected by the electronic structure of clusters, their geometry on a support material, and the interaction between the cluster and the material. (sciencedaily.com)
The research interests of the Radical Chemistry and Catalysis group are on the development of new environmentally friendly and economically sustainable methodology for the transformation of relatively cheap starting material into valuable building blocks with the highest molecular complexity, which can be transformed further to the desired target. (edu.in)
To accomplish the goal of economically sustainable methodology, our research interest will be focused on Metalloradical Catalysis, the Valorization of greenhouse gas, and the functionalization of oleochemicals and Natural Product-Based Drug Design. (edu.in)
Advances in Catalysis, Volume 63 fills the gap between journal papers and textbooks across the diverse areas of catalysis research. (elsevier.com)
Both pathways are valuable, but you want to be able to drive the reaction selectively to one or the other to make it easier and more economical to extract the desired product," said Jingguang Chen, a chemist with a joint appointment at Brookhaven and Columbia who led the research. (bnl.gov)
And they ran computational modeling studies using computing clusters at Brookhaven's Center for Functional Nanomaterials and supercomputers at the National Energy Research Scientific Computing Center at DOE's Lawrence Berkeley National Laboratory-two more DOE Office of Science user facilities. (bnl.gov)
Catalysis research in Professor Goldsmith's group is focused on applying first-principles modeling (e.g., density-functional theory and molecular dynamics) and predictive theories to gain a deeper understanding of heterogeneous and homogeneous catalytic processes for natural gas conversion, pollution reduction, and energy generation. (umich.edu)
Current research projects involve electrocatalysis in alkaline and acid media for low temperature fuel cells and electrolyzers, H 2 O and CO 2 electrolysis using solid oxide electrolysis cells, energy storage in alkaline metal air batteries, hydrodeoxygenation of biomass-derived feedstock, heterogeneous catalytic pathways for recycling of plastic waste, thermal catalytic reduction of CO 2 to chemicals/fuels, heterogeneous catalysis for emission control. (umich.edu)
Catalysis research in the Singh Lab focuses on understanding heterogeneous catalysis and electrocatalysis through experimental rate measurements, spectroscopy and adsorption measurements. (umich.edu)
The Bluemel research interests span from inorganic, organometallic, and surface chemistry, to catalysis and polymer chemistry. (tamu.edu)
The proposed research is innovative in its approach because we have integrated structural, multicomponent spectroscopic, and computational investigations on models and enzymes to address critical questions concerning the final stages of Moco biosynthesis and sulfuration, Mo catalyzed repair mechanisms for oxidatively damaged proteins, and the synergistic interactions between MPT and amino acid ligation in pyranopterin Mo enzyme catalysis. (hhs.gov)
The proposed research is significant since it will impact and advance our understanding of molybdate insertion and post-translational sulfuration processes, sulfur and Moco trafficking, molybdoenzyme mediated rescue of oxidatively damaged proteins, and the roles of amino acid and pyranopterin dithiolene ligands in molybdoenzyme catalysis. (hhs.gov)
We performed computational research to investigate the mechanism by which cyclodextrins (CDs) catalyze Diels-Alder reactions between 9-anthracenemethanol and N-cyclohexylmaleimide. (biorxiv.org)
The Read group conducts interdisciplinary research utilizing computational chemistry and data science to provide creative solutions to contemporary challenges in synthetic chemistry. (dartmouth.edu)
He then spent two years as a postdoctoral research associate with Professor Scott E. Denmark at the University of Illinois at Urbana-Champaign, USA, working on iron-catalysed cross-coupling of alkylsulfur electrophiles and the first catalytic, syn-dichlorination of alkenes. (soci.org)
In May 2020 she joined the Department of Chemistry at Imperial College London, where she now serves on the management team for the EPSRC Centre for Rapid Online Analysis of Reactions (ROAR), the management board for ATLAS - a new high-throughput automation facility for accelerated materials research, and she is one of the automation leads in the newly launched Institute for Digital Molecular Design and Fabrication (DigiFAB). (soci.org)
Computational modeling has increasingly become an integral part of many experimental research groups. (gatech.edu)
Georgia Tech boasts a number of professors who utilize computational modeling in their research. (gatech.edu)
To receive the table of contents of newly released issues of Catalysis Research , add your e-mail address in the box below, and click on subscribe. (lidsen.com)
Penn State chemistry advances the frontiers of emerging and traditional areas of physical chemistry research, ranging from collective nonequilibrium biological phenomena and plasmonic nanoparticles to protein dynamics and chemical dynamics in solution. (psu.edu)
Below you will find descriptions of general areas of research currently active in our department. (gatech.edu)
Editors select a small number of articles recently published in the journal that they believe will be particularly interesting to readers, or important in the respective research area. (mdpi.com)
The aim is to provide a snapshot of some of the most exciting work published in the various research areas of the journal. (mdpi.com)
The Organometallic Chemistry Section of Molecules provides an open platform to disseminate original Research Articles and Reviews covering all areas of organometallic chemistry. (mdpi.com)
Dr Higham, who is a START-funded Postdoctorate Research Associate at Cardiff Catalysis Institute working with the UK's national synchrotron light source, Diamond Light Source and the UK Catalysis Hub , spent two months from December 2019 to January 2020 at the University of Cape Town meeting researchers, undertaking initial computational work, and getting to know the projects. (start-project.org)
The research group led by Prof. Shuli You at Shanghai Institute of Organic Chemistry (SIOC) has made tremendous efforts in the area of CADA reactions. (nature.com)
An open access, multidisciplinary journal dedicated to publishing high-quality research in all areas of the biological, health, physical, chemical and Earth sciences. (nature.com)
Research in the Manganas group focuses on the development and application of advanced experimental and theoretical spectroscopic methodologies for the study of heterogeneous catalytic reactions. (mpg.de)
NMR-based metabolomics research extends on expertise by advancing more sophisticated computational methods development for structural and metabolomics analyses, and their applications in drug effect, environmental science, and disease mechanism studies. (ncat.edu)
The idea with this ongoing large- scale activity, which addresses all industrial sectors, is to identify the most important strategic areas for Sweden where industry, the public sector and academia should collaborate to boost research, development and innovation. (lu.se)
The response from academia, research institutes and companies across application areas in Sweden was immediate and overwhelming. (lu.se)

Spectroscopic or computational work on metalloenzymes, or pure biochemical, biological, or biomedical studies on inorganic compounds are only encouraged if they clearly relate to specific properties of the metals or metalloid elements involved, and significantly further our understanding of inorganic chemistry. (rsc.org)
We develop and apply advanced spectroscopic techniques and computational methods that transcend conventional boundaries to incisively probe outstanding questions from biological, energy, environmental, and materials chemistry. (psu.edu)
An important activity in the group is to develop valid spectroscopic protocols that are able to treat relevant problems that are met in the fields of homogeneous and heterogeneous catalysis. (mpg.de)
The ultimate goal here is to develop a spectroscopic information content that is transferable between the homogeneous and heterogeneous catalysis worlds. (mpg.de)

Our global simulations of enzymatic catalysis service require you to provide specific requirements. (computabio.com)
CD ComputaBio' global simulations of enzymatic catalysis can reduce the cost of later experiments. (computabio.com)
In the development of biofuels, Professor Fei Wen and her team rely on enzymatic catalysis to degrade biomass to sugars, which can be fermented. (umich.edu)

Enzyme catalysis includes complex processes such as the transport of substrates to the active area, selective catalysis of chemical reactions and product release. (computabio.com)
Within heterogeneous, catalytic nano-scale systems, the chemical reactions typically proceed at very high rates at a gas-solid interface. (chalmers.se)
The DSMC code is able to treat molecular motion with homogeneous and heterogeneous chemical reactions in wall-bounded systems with a prescribed pressure difference between an inlet and an outlet. (chalmers.se)

In order to fully understand the catalytic activity of enzymes, CD ComputaBio has conducted extensive combined quantum/molecular mechanics (QM/MM) and classical molecular mechanics (MM) dynamic simulation (MD) studies on several types of enzyme catalytic processes. (computabio.com)
While conventional methods can be plagued by harsh reaction conditions, corrosive reagents and costly protecting groups, enzymes and catalytic antibodies have high substrate specificity. (aiche.org)

With the development of theoretical and computational chemistry, especially the continuous improvement of combined quantum mechanics/molecular mechanics (QM/MM), the mechanism of enzyme catalytic reaction can be explained at the atomic and electronic level, a complement for limitations of experimental methods. (computabio.com)
CD ComputaBio will analyze the molecular mechanism of the entire enzyme catalytic process, the role of key residues and the environmental effects of proteins, which will enrich your understanding of enzyme catalytic activity. (computabio.com)
In the dissertation presented, the catalytic phenomena of enzyme and electrolysis is elucidated with computational chemistry tools. (auburn.edu)
Finally, combined quantum mechanical/molecular mechanical (QM/MM) modelling of the IdmH reaction shows that the active site of the enzyme provides an appropriate environment to promote indane-ring formation, supporting the assignment of IdmH as the key Diels-Alderase catalysing the final step in the biosynthesis of indanomycin through a similar mechanism to other recently characterized Diels-Alderases involved in polyketide-tailoring reactions. (iucr.org)

Researchers have determined the CO 2 adsorption capabilities of several COFs is competitive with the highest surface area materials. (frontiersin.org)
Our outstanding theoretical and experimental resources allow students to explore the effects of surface chemistry on catalytic reactions, monitor the adsorption of lipids, proteins, and DNA on biomaterials, and determine methods to improve battery performance and minimize corrosion of alloys. (oregonstate.edu)
The electronic structure, adsorption energetics, and adsorption site specificity for hydrogen adsorption for several different catalytic sites on the nanocomposite have been investigated. (auburn.edu)
Through modelling adsorption energies, activation energies and reaction energies we hope to shed light on what happens on the catalyst's surface. (start-project.org)

In the area of atmospheric chemistry, the chemical transformation of the atmosphere is being modelled both experimentally and theoretically to understand how these processes are currently affecting and driving climate change. (mcgill.ca)
Catalysis is a key phenomenon in a great number of energy processes, including feedstock conversion, tar cracking, emission abatement and optimizations of energy use. (chalmers.se)
Expertise ranges from the design of catalysis at the atomic scale, to provide efficient and selective chemical processes, to the development of reactor systems. (oregonstate.edu)
The design and discovery of catalytic processes. (mdpi.com)

and high-throughput computational design of novel catalytic materials. (researchandmarkets.com)
An exciting line-up of leading early career academics will deliver a series of review lectures covering a range of topics, including whole organism biocatalysis, automation and high throughput computational organic chemistry. (soci.org)

We are developing new metal radical-promoted catalytic stereoselective radical reactions and understanding the reaction mechanism utilizing modern synthetic techniques and computational tools. (edu.in)
Combining high-pressure conditions, synchrotron X-ray techniques and computational predictions to elucidate the electronic structure of new compounds with applications in energy transport and information storage. (tamu.edu)

This schematic shows two possible reaction pathways for carbon dioxide (CO 2 ) with ethane (C 2 H 6 ), where carbon is black, oxygen is red, hydrogen is white. (bnl.gov)
The Gibbs free energy of activation, rate coefficient, and the Gibbs free energy of reaction are used compare the both pathways. (auburn.edu)
Surprisingly, the reaction shows exceedingly high chemo-, regio-, and stereoselectivities," said Prof. You, "Among the multiple reactive sites available on the α -naphthol substrates, the desired reaction takes place in a rather precise manner, overriding several potential side pathways including the well-known Friedel-Crafts reaction. (nature.com)

and to catalysis, especially involving non-innocent ligands. (tamu.edu)

The central objective of Professor Suljo Linic's lab is the development of predictive theories of surface chemistry related to heterogeneous catalysis, electrocatalysis and photocatalysis. (umich.edu)
Professor Nikolla and her group focus on studying issues related to heterogeneous catalysis and electrocatalysis for energy and chemical conversion/storage. (umich.edu)

Especially encouraged are papers on the development, analysis or use of new analytical and computational methods that allow bridging multiple length and/or time scales. (aiche.org)
Spinelli, Domenico , Computational QM/MM Study of the Reaction Mechanism of Human Glutathione S-Transferase A3-3 , in: COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. (unibo.it)
Their focus is on computational methods for the multidisciplinary analysis, design and optimisation of next-generation air vehicles (with a particular focus on enabling-technologies for solar-powered and all-electric aircraft) and offshore wind turbines. (imperial.ac.uk)
Trial-and-error methods for reaction optimization remain widespread in modern synthetic chemistry, despite the current abilities of computational chemistry and data science. (dartmouth.edu)
These groups develop and utilize various computational methods to help guide, analyze, and understand their experiments. (gatech.edu)
In recent years, catalytic asymmetric dearomatization (CADA) reactions have emerged as powerful methods for the functionalization of aromatic compounds. (nature.com)
Development in the area of structural biology methods combined with new computational possibilities has highlighted the importance of combining different methods in order to maximize the output. (lu.se)

The specific subject for study will focus on the most significant challenges in nickel-catalysis - a highly promising area in the context of sustainability and synthetic diversity owing to nickel's relatively large abundance and also high reactivities towards relatively inert bonds. (rwth-aachen.de)
Our main curiosities stem from catalytic, synthetic inorganic, and bioinorganic chemistry. (tamu.edu)
The 27th Annual Review Meeting "Hot Topics in Organic Chemistry", organised by SCI's Young Chemists' Panel, will address key areas of contemporary synthetic organic chemistry. (soci.org)

In particular, our focus is developing new experimental and computational techniques for studying noncovalent interactions (NCIs), ubiquitous in chemical systems, for the design and optimization of catalytic transformations in organic chemistry. (dartmouth.edu)
Traditional transformations for aromatic compounds were largely restricted within electrophilic or nucleophilic aromatic substitution reactions. (nature.com)
Some of these reactions can be successfully implemented into cascade transformations where multiple rings and stereogenic centers can be established in a facile and controllable way. (nature.com)

Researchers are working towards a new generation of automotive catalytic converters. (sciencedaily.com)
Ziff and his colleagues apply this to the reactions that take place on an automotive catalytic converter. (umich.edu)

In most of the important aspects of modern civilization such as food production, energy usage, or biomedical and biochemical advances, catalysis plays a crucial role in supporting these efforts. (auburn.edu)

The polymerization reaction consequently amplifies the traditional sensing readout from one detection tag per biological binding event (e.g., through DNA hybridization or receptor-ligand binding, etc.) to having more than 100 reporting tags per binding event. (ncat.edu)

Density functional theory calculations confirmed the close relationship between different catalytic activities in c-surface of oriented and a-surface of unoriented HAP through the tendency of vacancy formation. (osti.gov)

Dalton Transactions welcomes high-quality, original submissions in all of these areas and more, where the advancement of knowledge in inorganic chemistry is significant. (rsc.org)
We encourage work in the area of solid-state, materials and nano-chemistry that includes a significant inorganic chemistry component. (rsc.org)

The objective function is the outlet concentration of computational molecules that have interacted with the catalytically active surface, and the optimization method used is simulated annealing. (chalmers.se)

They developed an array of asymmetric dearomatization reactions of important aromatic compounds like indoles, pyrroles, phenols, naphthols, pyridines, oxazoles, etc . by transition-metal-catalysis or organocatalysis. (nature.com)

In early December 2019, our team from the University of Cape Town and Southampton University (UK) visited the Diamond Light Source synchrotron and used the B18 beamline to study the influence of substituents in the ferrite structure on the reduction behaviour and carbon dioxide hydrogenation reaction to valuable products (e.g. fuels)," Dr Fadlalla explains. (start-project.org)

Areas of focus include electro- and heterogeneous catalysis, for hydrogen production, carbon-carbon coupling reactions, and selective oxidations. (oregonstate.edu)

Submitted papers may be in the area of molecular-based multiscale modeling (e.g., enhanced sampling or coarse-graining) or have a focus on bridging larger length and timescales. (aiche.org)
Non-Noble Metal Catalysis: Molecular Approaches and Reactions is an indispensable source of up-to-date information for catalytic chemists, organic chemists, industrial chemists, organometallic chemists, and those seeking to broaden their knowledge of catalytic chemistry. (wiley-vch.de)
Hydrogen bonds (Hbonds) between N-cyclohexylmaleimide and the hydroxyl groups of cyclodextrins were suggested to play an important role in the catalysis.However, our free energy calculations and molecular dynamics simulations showed that these Hbonds are not stable, and quantum mechanics calculations suggested that the reaction is not promoted by these Hbonds. (biorxiv.org)

Woerpel, K. A. " Reactions of Allylmagnesium Reagents with Carbonyl Compounds and Compounds with C=N Double Bonds: Their Diastereoselectivities Generally Cannot Be Analyzed Using the Felkin-Anh and Chelation-Control Models. (dartmouth.edu)

The group's interests are in both electrochemical energy storage (e.g., porous carbon-based batteries) and gas storage (e.g., in adsorbed phases of hydrogen or methane under high pressures), as well as gas separations and catalysis. (montana.edu)
Application areas span many topics ranging from electrochemical energy storage, charge and energy transport in correlated materials, light-matter interactions, and how non-covalent interactions influence drug binding, biomolecular structure, and crystal packing. (gatech.edu)

The reaction pathway analysis of serine protease is investigate using quantum mechanical cluster (QM-cluster) calculations with density functional theory (DFT). (auburn.edu)
Ch = S, Se, Te) nanocomposite for the hydrogen evolution reaction (HER) has been performed using periodic plane-wave DFT calculations. (auburn.edu)
We want to compare the observed, experimental data with the computational calculations. (start-project.org)

To have an impact on the real application, porous materials must satisfy multiple criteria such as high surface area, crystallinity, selectivity, stability and processability. (ncat.edu)

Also papers related to technological applications in the areas of (bio)catalysis and reaction engineering, reactor design, (bio)materials and related areas are solicited. (aiche.org)
Even a well-developed chemical intuition can fail to guide successful reaction design in complex systems. (dartmouth.edu)
Coverage includes membrane reactors and catalytic design (catalytic membrane reactors). (lu.se)

Chemists have strategically designed COFs for the purpose of heterogeneous catalysis of gaseous reactants. (frontiersin.org)

Therefore, to understanding the origin of the unusual kinetic behavior in certain L-proline-catalyzed reactions, we used density functional theory (DFT) to map the reaction coordinates of an aldol addition and an α-aminoxylation reaction. (aiche.org)

For each combination, they examined how the metals come together and measured how the mix of reactants and products changes during the reaction. (bnl.gov)
Cyclodextrins act as a container to hold the two reactants in the cavity, pre-organizes them for the reactions, and thus reduces the entropy penalty to the activation free energy. (biorxiv.org)

We employ computational, experimental and modeling approaches, often in concert, to solve pressing societal problems. (umich.edu)

She focuses on understanding cell function and cerebral disease in murine models that are important areas for discovering disease treatments. (nd.edu)
This 1FLO focuses on the fundamentals of catalysis and the interpretation of catalytic data. (ionicviper.org)

A few studies that try to understand how the catalytic properties of size-controlled clusters are affected at the quantum level. (sciencedaily.com)

This LO brings together organometallic chemistry, electrochemistry, and computational chemistry in a complete whole, and shows how these different expertises and techniques all can add to our understanding of a rich chemical system. (ionicviper.org)

Aldol-type reactions are essential for the formation of complex hydrocarbons from smaller molecules. (aiche.org)

Organisms1

Chemicals and Drugs38

Analytical, Diagnostic and Therapeutic Techniques and Equipment13

Phenomena and Processes33

Disciplines and Occupations2

Information Science3

Health Care1

Synthesis13

Catalysts23

Characterization1

Reactivity8

Catalyst9

Kinetics3

Environmental catalysis1

Field of catalysis3

Enhancing the catalytic activity1

Intermediates5

Fundamental5

Research41

Spectroscopic4

Enzymatic Catalysis3

Chemical reactions3

Enzymes2

Enzyme4

Adsorption4

Processes4

High-throughput computational2

Techniques and computational2

Pathways3

Ligands1

Electrocatalysis2

Methods7

Synthetic3

Transformations3

Automotive catalytic2

Advances1

Biological1

Different catalytic1

Inorganic2

Catalytically active1

Organocatalysis1

Hydrogenation1

Selective1

Molecular3

Carbonyl Compounds1

Electrochemical2

Calculations3

Selectivity1

Design3

Gaseous1

Density Functi1

Reactants2

Approaches1

Focuses2

Quantum1

Electrochemistry1

Hydrocarbons1