Relevant bibliographies by topics / DFT and catalysis

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters
  4. Conference papers
  5. Reports

Academic literature on the topic 'DFT and catalysis'

Author: Grafiati
Published: 5 June 2025
Last updated: 1 August 2025

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Journal articles on the topic "DFT and catalysis"

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Shubina, Tatyana E., and Timothy Clark. "Catalysis of the Quadricyclane to Norbornadiene Rearrangement by SnCl2 and CuSO4." Zeitschrift für Naturforschung B 65, no. 3 (2010): 347—r369. http://dx.doi.org/10.1515/znb-2010-0319.

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Ab initio and density-functional theory (DFT) calculations have been used to investigate the model rearrangements of quadricyclane to norbornadiene catalysed by single CuSO4 and SnCl2 molecules. The isolated reactions with the two molecular catalysts proceed via electron-transfer catalysis in which the hydrocarbon is oxidised, in contrast to systems investigated previously in which the substrate was reduced. The even-electron SnCl2-catalysed reaction shows singlet-triplet two-state reactivity. Solvation by a single methanol molecule changes the mechanism of the rearrangement to a classical Lew
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Ma, Nana, Chenhao Tu, Qingli Xu, Wenyue Guo, Jie Zhang, and Guisheng Zhang. "Computational study on the mechanism of hydroboration of CO2 catalysed by POCOP pincer nickel thiolate complexes: concerted catalysis and hydride transfer by a shuttle." Dalton Transactions 50, no. 8 (2021): 2903–14. http://dx.doi.org/10.1039/d0dt04345a.

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Bennett, Liam James, and Glenn Jones. "The influence of the Hubbard U parameter in simulating the catalytic behaviour of cerium oxide." Phys. Chem. Chem. Phys. 16, no. 39 (2014): 21032–38. http://dx.doi.org/10.1039/c4cp00928b.

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The redox properties of cerium dioxide lead to broad application in catalysis, however obtaining a consistent description from DFT is troublesome. Herein we present an approach to choose the U parameter based on adsorption energetics and apply it to construct metal-oxide parings for model catalysts.
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Novas, Bryan T., Jacob A. Morris, Matthew D. Liptak, and Rory Waterman. "Effect of Photolysis on Zirconium Amino Phenoxides for the Hydrophosphination of Alkenes: Improving Catalysis." Photochem 2, no. 1 (2022): 77–87. http://dx.doi.org/10.3390/photochem2010007.

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A comparative study of amino phenoxide zirconium catalysts in the hydrophosphination of alkenes with diphenylphosphine reveals enhanced activity upon irradiation during catalysis, with conversions up to 10-fold greater than reactions in ambient light. The origin of improved reactivity is hypothesized to result from substrate insertion upon an n→d charge transfer of a Zr–P bond in the excited state of putative phosphido (Zr–PR2) intermediates. TD-DFT analysis reveals the lowest lying excited state in the proposed active catalysts are dominated by a P 3p→Zr 4d MLCT, presumably leading to enhance
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Cypryk, Marek, Bartłomiej Gostyński, and Mateusz Pokora. "Hydrolysis of trialkoxysilanes catalysed by the fluoride anion. Nucleophilic vs. basic catalysis." New Journal of Chemistry 43, no. 38 (2019): 15222–32. http://dx.doi.org/10.1039/c9nj03719e.

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Guan, Zhenyu, Jialong Zhang, Wenle Zhou, et al. "Mechanistic Details of the Titanium-Mediated Polycondensation Reaction of Polyesters: A DFT Study." Catalysts 13, no. 10 (2023): 1388. http://dx.doi.org/10.3390/catal13101388.

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In this work, the mechanism of polyester polycondensation catalysed by titanium catalysts was investigated using density functional theory (DFT). Three polyester polycondensation reaction mechanisms, including the Lewis acid mechanism (M1), the coordination of the ester alkoxy oxygen mechanism (M2) and the coordination of the carboxy oxygen mechanism (M3), were investigated. Three reaction mechanisms for the polycondensation reaction of diethyl terephthalate (DET) were investigated using Ti(OEt)4 and cationic Ti(OEt)3+ as the catalyst. The results show that the polycondensation reaction of the
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Ologunagba, Damilola, and Shyam Kattel. "Machine Learning Prediction of Surface Segregation Energies on Low Index Bimetallic Surfaces." Energies 13, no. 9 (2020): 2182. http://dx.doi.org/10.3390/en13092182.

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Surface chemical composition of bimetallic catalysts can differ from the bulk composition because of the segregation of the alloy components. Thus, it is very useful to know how the different components are arranged on the surface of catalysts to gain a fundamental understanding of the catalysis occurring on bimetallic surfaces. First-principles density functional theory (DFT) calculations can provide deeper insight into the surface segregation behavior and help understand the surface composition on bimetallic surfaces. However, the DFT calculations are computationally demanding and require la
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Lee, Yong-Kul. "Density Functional Theory (DFT) Calculations and Catalysis." Catalysts 11, no. 4 (2021): 454. http://dx.doi.org/10.3390/catal11040454.

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Meger, Filip, Alexander C. W. Kwok, Franziska Gilch, et al. "B–N/B–H Transborylation: borane-catalysed nitrile hydroboration." Beilstein Journal of Organic Chemistry 18 (September 26, 2022): 1332–37. http://dx.doi.org/10.3762/bjoc.18.138.

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The reduction of nitriles to primary amines is a useful transformation in organic synthesis, however, it often relies upon stoichiometric reagents or transition-metal catalysis. Herein, a borane-catalysed hydroboration of nitriles to give primary amines is reported. Good yields (48–95%) and chemoselectivity (e.g., ester, nitro, sulfone) were observed. DFT calculations and mechanistic studies support the proposal of a double B–N/B–H transborylation mechanism.
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Sherbrook, Evan M., Hoimin Jung, Dasol Cho, My-Hyun Baik, and Tehshik P. Yoon. "Brønsted acid catalysis of photosensitized cycloadditions." Chemical Science 11, no. 3 (2020): 856–61. http://dx.doi.org/10.1039/c9sc04822g.

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Dissertations / Theses on the topic "DFT and catalysis"

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Large, Benjamin. "Activation sélective de naphtalènes et synthèse d'architectures polycycliques étendues." Thesis, Université Paris-Saclay (ComUE), 2019. http://www.theses.fr/2019SACLV070/document.

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Comme le naphtalène a récemment émergé comme un socle fondamental en chimie médicinale, le développement de méthodologies menant à des plateformes fonctionnalisées basées sur du naphtalène est devenu un centre d’intérêt majeur de la communauté scientifique. En effet, des conditions expérimentales optimisées sur le benzène ou d’autre noyaux aromatiques ne peuvent pas toujours être transposées au naphtalène. Ces dernières peuvent parfois conduire à des résultats différents, possiblement dû à l’aromaticité plus faible de ce bicycle aromatique.Dans ce contexte, cette thèse s’articule autour du nap
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Sánchez, Pladevall Bruna. "Beyond conventional DFT catalysis: Mechanochemistry and solid reductants." Doctoral thesis, Universitat Rovira i Virgili, 2021. http://hdl.handle.net/10803/672947.

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La química computacional s'ha establert com una eina clau per entendre la reactivitat química y està dirigint la catàlisi cap a un disseny més racional. El desenvolupament constant i l'increment de la sofisticació en el camp experimental ha implicat diversos reptes pels químics computacionals, que busquen mètodes per lidiar amb aquesta classe de reaccions complexes. En aquest context, els sistemes situats a la frontera de la química homogènia i heterogènia estan guanyant importància, ja que permeten la combinació de les millors característiques de cada camp. Des d'un punt de vista teòric, les
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Aguado, Ullate Sonia. "Modeling of homogeneous catalysis: from dft to qspr approaches." Doctoral thesis, Universitat Rovira i Virgili, 2012. http://hdl.handle.net/10803/79119.

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La catálisis es un campo de la ciencia que explora soluciones a los problemas ambientales como la contaminación, la eliminación de los residuos generados en el proceso de síntesis de materiales o la regeneración de los recursos naturales. En la presente Tesis, hemos reportado un estudio de cálculos DFT para la σ activación del enlace NH de amoníaco considerando las especies μ3-alquilidinos de titanio utilizando el complejo modelo [{Ti(η5-C5H5)(μ-O)}3(μ3-CH)]. Posteriormente, con el fin de analizar la hidroformilación asimétrica de estireno catalizada por complejos Rh-Binaphos, se han combinan
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Scafuri, Nicola. "Ligand electronic influence in Pd-catalysed C-C coupling processes." Thesis, Montpellier, Ecole nationale supérieure de chimie, 2016. http://www.theses.fr/2016ENCM0012/document.

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L'objectif principal de cette thèse est de parvenir, au moyen des méthodes de la chimie computationelle, à une meilleure compréhension des processus de couplages catalysés par le palladium. Une attention toute particulière a été apportée à l'étude de l'influence électronique des ligands du palladium (phosphine ou carbène N-hétérocyclique) sur les profils énergétiques des trois principales transformations: addition oxydante, transmetallation et élimination réductrice. Pour quantifier cette influence électronique, deux méthodes d'analyse différentes ont été utilisées : NBO et NOCV. La méthode NB
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CIPRIANO, MARCOS LUIS ANTONIO. "Theoretical study of semiconductor heterojunctions for photo-and electro-catalysis." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2022. http://hdl.handle.net/10281/374415.

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La presente tesi è centrata sul trattamento computazionale di ossidi di metalli di transizione e semiconduttori classici. L'interesse per questi materiali è dovuto alle loro proprietà elettroniche, ottiche e magnetiche e alla loro vasta gamma di applicazioni nella catalisi, nei dispositivi elettronici e nella foto ed elettrocatalisi. Una delle proprietà fondamentali di questi materiali è il gap di banda, che determina le proprietà ottiche, elettriche e chimiche. Da un punto di vista teorico, la metodologia più utilizzata per descrivere il gap di banda di questi materiali è la teoria funzionale
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Wang, Yulong. "A DFT study into the kinetic tissues in heterogeneous catalysis." Thesis, Queen's University Belfast, 2014. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.675437.

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In this thesis, the kinetic issues in heterogeneous catalysis was widely investigated and developed except chapter 3 as an independent project. The micro-kinetics simulation was employed to investigate the activity as well as the selectivity in heterogeneous catalysis. Then we noticed the adsorbate-adsorbate interaction which could impose significant effect on the kinetic behaviour and was focused to building a bridge to connect the adsorbate-adsorbate interaction with the catalytic activity. In this situation, we first brought out a new micro-kinetics model to include the adsorbateadsorbate i
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Mitsui, Kazuhiko. "Dendritic Effects in Homogeneous Asymmetric Catalysis." The Ohio State University, 2009. http://rave.ohiolink.edu/etdc/view?acc_num=osu1245200227.

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Vilona, Debora. "Organo-Polyoxometalates for acid catalysis : a combined experimental/modeling study." Thesis, Lyon, 2017. http://www.theses.fr/2017LYSE1190/document.

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Les Polyoxométallates (POMs) sont des nano-molécules anioniques faites par des métaux fortement oxydés et d'oxygène, dont la structure est facilement contrôlée en changeant les conditions synthétiques. Les POMs simples sont utilisés dans des processus industriels comme catalyseurs acides de Brønsted ou comme oxydants. Pour concevoir des nouvelles structures hybrides catalytiques pour la catalyse acide asymétrique (enzymes artificielles), façon Brønsted, nous avons fonctionnalisé le POM (P2W15V3O62)9- avec des ligands organiques (amides et urées). Des études pour comprendre comment le POM influ
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Kazmierczak, Kamila Maria. "Heterogeneous catalysts for acceptor-less alcohol dehydrogenation - joined experimental and theoretical studies." Thesis, Lyon, 2019. http://www.theses.fr/2019LYSEN045.

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La déshydrogénation d’alcool sans accepteur est une réaction extrêmement intéressante du point de vue de la chimie verte. Dans celle-ci, les alcools (dérivés de la biomasse) sont transformés en produits carbonylés, qui sont des produits chimiques à haute valeur ajoutée. De plus, de l’hydrogène est produit hautement énergétique, sous forme gazeuse, comme seul sous-produit de la réaction. La présence de catalyseur facilite le processus. Des catalyseurs hétérogènes au cobalt supportés et des nanoparticules façonnées sans support ont été étudiés dans cette réaction. Pour comprendre leurs performan
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Gantassi, Oussama. "Etude théorique des nanoparticules à base de Palladium pour la réaction d’hydrogénation sélective des alcynes." Thesis, Montpellier, Ecole nationale supérieure de chimie, 2016. http://www.theses.fr/2016ENCM0013/document.

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Les catalyseurs à base de nanoparticules de Pd sont largement utilisés dans l’industrie des oléfines. Ceux-ci permettent d’hydrogéner les sous produits de la réaction tel que l'acétylène (C2H2) qui peut empoisonner et désactiver le catalyseur. Toutefois, le Pd, bien que très actif pour la réaction d’hydrogénation, est peu sélectif. Ainsi, l'acétylène et l'éthylène (qui sont des hydrocarbures insaturés) interagissant avec le Pd peuvent être hydrogénés en éthane (C2H6), qui est un produit toxique. Ainsi, un effort considérable est consacré à l’amélioration de la sélectivité des catalyseurs à bas
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Book chapters on the topic "DFT and catalysis"

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Greco, Claudio, and Luca De Gioia. "DFT Investigation of Models Related to the Active Siteof Hydrogenases." In Bioinspired Catalysis. Wiley-VCH Verlag GmbH & Co. KGaA, 2014. http://dx.doi.org/10.1002/9783527664160.ch6.

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Ujaque, Gregori, and Feliu Maseras. "Applications of Hybrid DFT/Molecular Mechanics to Homogeneous Catalysis." In Principles and Applications of Density Functional Theory in Inorganic Chemistry I. Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/b97938.

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Niwa, Miki, Naonobu Katada, and Kazu Okumura. "DFT Calculation of the Solid Acidity." In Characterization and Design of Zeolite Catalysts. Springer Berlin Heidelberg, 2010. http://dx.doi.org/10.1007/978-3-642-12620-8_4.

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Bögel, H. "DFT-Investigations of Intermediates in Catalytic Reactions." In Metal-Ligand Interactions. Springer Netherlands, 2003. http://dx.doi.org/10.1007/978-94-010-0191-5_16.

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Nifant’ev, Ilya E., Leila Yu Ustynyuk, and Dmitri N. Laikov. "A DFT Study of Ethylene Polymerization by Zirconocene-boron Catalytic Systems." In Organometallic Catalysts and Olefin Polymerization. Springer Berlin Heidelberg, 2001. http://dx.doi.org/10.1007/978-3-642-59465-6_7.

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Kamachi, Takashi, Yoyo Hinuma, and Nobutsugu Hamamoto. "Recent Advances in Density Functional Theory (DFT) and Informatics Studies on Metal Oxide Surfaces." In Crystalline Metal Oxide Catalysts. Springer Nature Singapore, 2022. http://dx.doi.org/10.1007/978-981-19-5013-1_13.

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Zakharov, Vladimir A., Ivan I. Zakharov, and Valentina N. Panchenko. "Structures of MAO: Experimental Data and Molecular Models According to DFT Quantum Chemical Simulations." In Organometallic Catalysts and Olefin Polymerization. Springer Berlin Heidelberg, 2001. http://dx.doi.org/10.1007/978-3-642-59465-6_6.

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Straub, Bernd F., Michael Bessel, and Regina Berg. "Dicopper Catalysts for the Azide Alkyne Cycloaddition: A Mechanistic DFT Study." In Modeling of Molecular Properties. Wiley-VCH Verlag GmbH & Co. KGaA, 2011. http://dx.doi.org/10.1002/9783527636402.ch13.

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Okumura, M., K. Sakata, K. Tada, et al. "DFT Calculations of the Heterojunction Effect for Precious Metal Cluster Catalysts." In Quantum Systems in Chemistry and Physics. Springer Netherlands, 2012. http://dx.doi.org/10.1007/978-94-007-5297-9_19.

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Cao, Meijuan, Aijing Gao, Zhicheng Sun, et al. "DFT Study on the Reactive Species of Metalloporphyrin Catalytic Oxidation." In Lecture Notes in Electrical Engineering. Springer Singapore, 2020. http://dx.doi.org/10.1007/978-981-15-1864-5_115.

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Conference papers on the topic "DFT and catalysis"

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Rocha, João, Laura Orian, Pablo Nogara, Andrea Madabeni, and Marco Bortoli. "Dehydroalanine Formation from GPx Inhibited by Methylmercury: A DFT Study." In 1st International Electronic Conference on Catalysis Sciences. MDPI, 2020. http://dx.doi.org/10.3390/eccs2020-07554.

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Orian, Laura, Andrea Madabeni, Marco Dalla Tiezza, et al. "Methylmercury – Chalcogenolates Ligand Exchange: Insight from DFT into A Very Fast Reaction." In 1st International Electronic Conference on Catalysis Sciences. MDPI, 2020. http://dx.doi.org/10.3390/eccs2020-07635.

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Dorn, Viviana, Gustavo Silbestri, Gabriela Fernández, and Alicia Chopa. "Sulphonated NHC-gold(I) complexes in aqueous catalysis. An experimental and DFT computational analysis." In The 19th International Electronic Conference on Synthetic Organic Chemistry. MDPI, 2015. http://dx.doi.org/10.3390/ecsoc-19-e009.

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Miura, Kazuya, Toyofumi Tsuda, Akio Hikasa, et al. "A Theoretical Study of Interaction between Platinum and Oxide Support for Exhaust-Gas Purification Catalyst." In JSAE/SAE Small Engine Technologies Conference & Exhibition. Society of Automotive Engineers of Japan, 2017. http://dx.doi.org/10.4271/2017-32-0009.

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<div class="section abstract"><div class="htmlview paragraph">We investigated the interaction between the platinum and oxide support based on the HSAB (Hard-Soft-Acid-Base) concept to obtain guidelines for a superior exhaust-gas purification catalyst. The Density Functional Theory (DFT) calculation provided the chemical potential (μ) and chemical hardness (η) via the eigenvalue of the Valence Band Maximum and Conduction Band Minimum. Moreover, it was found that the interaction depends on the μ and η, e.g., the metallic Pt cluster (Pt<sub>1</sub>, Pt<sub>3</sub&
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Arevalo, Ryan Lacdao, Susan Meñez Aspera, Hiroshi Nakanishi, and Hideaki Kasai. "DFT-guided design of catalysts for methane activation." In INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2018 (ICCMSE 2018). Author(s), 2018. http://dx.doi.org/10.1063/1.5079046.

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Iwata, Naoko, Yoshinao Suzuki, Hitoshi Kato, Masahiko Takeuchi, and Aiko Sugiura. "Analysis of Potassium Storage Components in NOx Catalysts Application of Analytical Techniques and DFT Computations to Catalytic Analysis." In SAE 2004 World Congress & Exhibition. SAE International, 2004. http://dx.doi.org/10.4271/2004-01-1494.

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Perić, Marko, Magdalena Radović, Marija Mirković, et al. "DFT STUDY OF HYPERFINE COUPLINGS IN D METAL COMPLEXES WITH TETRAHYDRO BORATE LIGANDS." In 17th International Conference on Fundamental and Applied Aspects of Physical Chemistry. Society of Physical Chemists of Serbia, 2024. https://doi.org/10.46793/phys.chem24ii.573p.

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Metal complexes with BH4- ligands show peculiar structural and dynamic properties, and possess many important and applicable qualities (potent reducing agents and catalysts, materials for hydrogen storage). Electron paramagnetic resonance (EPR) is very important for the characterization of complex compounds, determination of their electronic configuration and geometry. Also, Density Functional Theory (DFT) can predict EPR parameters and explain them more profoundly. Hence, in this paper hyperfine coupling constants of d metal complexes with BH4- ligands have been determined by DFT calculations
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Miura, Kazuya, Hiroki Kusaba, Tomoya Miyoshi, Hiroshi Yoshida, Hiroyuki Tsuchizaki, and Masato Machida. "Coupled Analysis of First Principle Calculation and Chemical-Kinetics Simulation to Predict the Activity of Three Way Catalyst." In 2024 Small Powertrains and Energy Systems Technology Conference. SAE International, 2025. https://doi.org/10.4271/2024-32-0004.

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<div class="section abstract"><div class="htmlview paragraph">This study proposes a technique to predict the catalytic activity of the CO-NO-O<sub>2</sub> reaction using the first principle calculations without experiment. The proposed method consists of four steps. (1) Assuming the detailed chemical reactions based on the Langmuir-Hinshelwood mechanism. (2) Estimating the activation energy (<i>E</i>a) for each detailed chemical reaction using first principle (e.g. Density Functional Theory: DFT) calculations. (3) Defining frequency factors (<i>A</i
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Zhao, Qingsen, Yong Liu, Jun Xiang, Lushi Sun, Sheng Su, and Song Hu. "DFT Study of NH3 and NO Adsorption on Copper-Aluminate Catalysts." In 2010 Asia-Pacific Power and Energy Engineering Conference. IEEE, 2010. http://dx.doi.org/10.1109/appeec.2010.5449139.

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Montejo-Valencia, Brian D. "DFT Analysis of Porous Lewis Acids Catalysts for Biomass Conversion to Fuels and Chemicals." In 21st LACCEI International Multi-Conference for Engineering, Education and Technology (LACCEI 2023): “Leadership in Education and Innovation in Engineering in the Framework of Global Transformations: Integration and Alliances for Integral Development”. Latin American and Caribbean Consortium of Engineering Institutions, 2023. http://dx.doi.org/10.18687/laccei2023.1.1.170.

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Reports on the topic "DFT and catalysis"

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Gupta, Geet. Hydro-formylation of Styrene on Rh-based Intermetallic Catalyst Surface Structures – A DFT Study. Iowa State University, 2020. http://dx.doi.org/10.31274/cc-20240624-850.

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Karakaya, Canan. FINAL REPORT: DFO Computational Modeling Project: Catalytic Upgrading of Bio-based Furfural to 1,5-Pentanediol: A New Renewable Monomer for the Coatings Industry. Office of Scientific and Technical Information (OSTI), 2023. http://dx.doi.org/10.2172/1965243.

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Journal articles Dissertations / Theses
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