Search Results - "DFT"

From Atoms to Algorithms: Accelerated Adsorption Energy Predictions on Bimetallic Catalysts via Explainable Machine Learning

Authors: Usuga Usuga, Andrés Felipe

Thesis Advisors: Comas Vives, Aleix, Ujaque Pérez, Gregori

Source: TDX (Tesis Doctorals en Xarxa)

Subject Terms: DFT, Aprenentatge Automàtic, Machine Learning, Aprendizaje Automático, Catalitzadors Bimetàl·lics, Bimetallic Catalysts, Catalizadores Bimetálicos, Ciències Experimentals

File Description: application/pdf

Access URL: http://hdl.handle.net/10803/695068

Exploring the use of Rh-catalyzed cyclization reactions for the functionalization of fullerenes

Authors: Castanyer Caballé, Cristina

Contributors: University/Department: Universitat de Girona. Departament de Química, University/Department: Universitat de Girona. Institut de Química Computacional i Catàlisi

Thesis Advisors: Pla i Quintana, Anna, Solà i Puig, Miquel, Roglans i Ribas, Anna

Source: TDX (Tesis Doctorals en Xarxa)

Subject Terms: Ful·lerens, Fullerenos, Fullerenes, Reaccions de ciclació, Reacciones de ciclación, Cyclization reactions, Catàlisi, Catalisi, Catalysis, Rodi, Rodio, Rhodium, Càlculs DFT, Cálculos DFT, DFT calculations

File Description: application/pdf

Access URL: http://hdl.handle.net/10803/693743

Bridging the gap between homogeneous catalysis and organic electrosynthesis

Authors: Díaz Ruiz, Marina

Thesis Advisors: Maseras Cuní, Feliu

Source: TDX (Tesis Doctorals en Xarxa)

Subject Terms: electrosíntesi, catàlisi, DFT, electrosynthesis, catalysis, Ciències

File Description: application/pdf

Access URL: http://hdl.handle.net/10803/694114

A Dynamical Perspective of the Environment in the Electronic Properties of Polyoxometalates. Accounting for Aggregation in Quantum Mechanical Calculations

Authors: Masip Sánchez, Albert

Contributors: University/Department: Universitat Rovira i Virgili. Departament de Química Física i Inorgànica

Thesis Advisors: López Fernández, Javier, Poblet Rius, Josep Maria

Source: TDX (Tesis Doctorals en Xarxa)

Subject Terms: Càlculs DFT, Dinàmica molecular, Entorn, Cálculos DFT, Dinámica molecular, Entorno, DFT calculations, Molecular Dynamics, Environment, Ciències

File Description: application/pdf

Access URL: http://hdl.handle.net/10803/692316

Salt Concentration Control of Polysulfide Dissolution, Diffusion, and Reactions in Lithium–Sulfur Battery Electrolytes

Authors: Luong, Nguyen Ngoc Tan Kottarathil, Aginmariya Wieczorek, W et al.

Source: Nästa generations batterier ACS Applied Energy Materials. 8(21):15830-15837

Subject Terms: polysulfides, Li−S, DFT, battery, operandoRaman spectroscopy, electrolytes

File Description: electronic

Access URL: https://research.chalmers.se/publication/549301
https://research.chalmers.se/publication/549301/file/549301_Fulltext.pdf

Computational Assessment of I-V Curves and Tunability of 2D Semiconductor van der Waals Heterostructures

Authors: Liang, Qiuhua Lara Avila, Samuel Kubatkin, Sergey et al.

Source: 2D material-baserad teknologi för industriella applikationer (2D-TECH) Kvantmekanisk Beskrivning av Fullständiga Halvledaranordning Nano Letters. 25(5):2052-2058

Subject Terms: Tunnel Field-Effect Transistors (TFETs), Non-Equilibrium Green Function (NEGF), Density Functional Theory (DFT) Calculations, Transition Metal Dichalcogenide (TMD) Heterostructures, Electronic Transport Property

File Description: electronic

Access URL: https://research.chalmers.se/publication/544989
https://research.chalmers.se/publication/544989/file/544989_Fulltext.pdf

Harnessing the Efficiency of Twin Boron Nitride and Graphene Monolayers for Anticancer Drug Delivery: Insights from DFT

Authors: Roondhe, Basant Ahuja, Rajeev Luo, Wei

Source: ACS Applied Bio Materials. 8(3):2015-2026

Subject Terms: DFT study, Anticancer drug delivery, Twin monolayer, Absorption spectra, Drug release

File Description: electronic

Access URL: https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-556991
https://doi.org/10.1021/acsabm.4c01507

Reactivity of Carbonyl-Containing Solid Polymer Electrolytes in Lithium-Metal Batteries from First-Principles Molecular Dynamics

Authors: Wu, Liang-Ting Mindemark, Jonas Brandell, Daniel et al.

Source: StandUp ACS Applied Polymer Materials. 7(6):3636-3646

Subject Terms: DFT calculation, AIMD simulation, solid polymerelectrolytes, Li-metal batteries, reactivity, carbonyl-containing polymer

File Description: electronic

Access URL: https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-557042
https://doi.org/10.1021/acsapm.4c03883

The Role of a Ta2O5 Seed Layer on Phase Evolution and Epitaxial Growth of Ta3N5 Thin Films on Al2O3(0001)

Authors: Chang, Jui-Che Palisaitis, Justinas Kalal, Shailesh et al.

Source: ACS Applied Energy Materials. 8(10):6699-6706

Subject Terms: Ta3N5, Ta2O5, magnetron sputtering, epitaxial growth, STEM, phase transformation, DFT, SGC

File Description: electronic

Access URL: https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-213889
https://doi.org/10.1021/acsaem.5c00804

Unraveling the mechanism of CH3CH2OH dehydrogenation on m-ZrO2(111) surface, Au13 cluster, and Au13 cluster/m-ZrO2(111) surface: a DFT and microkinetic modeling study

Authors: de Morais, Leonardo Henrique

Contributors: University/Department: Universitat Jaume I. Escola de Doctorat

Thesis Advisors: Andres, Juan, Fernandes Gouveia, Amanda

Source: TDX (Tesis Doctorals en Xarxa)

Subject Terms: CH3CH2OH dehydrogenation, Free energy profiles, DFT calculations, Microkinetic modeling study, Ciències

File Description: application/pdf

Access URL: http://hdl.handle.net/10803/693622

Endohedral Actinidofullerenes: Carbon-Metal Interactions and Rare Earth Metal-Metal Bonding

Authors: Roselló Marín, Yannick

Contributors: University/Department: Universitat Rovira i Virgili. Departament de Química Física i Inorgànica

Thesis Advisors: Poblet Rius, Josep Maria, Rodríguez Fortea, Antonio

Source: TDX (Tesis Doctorals en Xarxa)

Subject Terms: Ful·lerens Endoèdrics, Actínids, DFT, Fulerenos Endoédricos, Actínidos, Endohedral Fullerenes, Actinides, Ciències

File Description: application/pdf

Access URL: http://hdl.handle.net/10803/692914

Mechanistic insights into methanol production on Ni5Ga3 thin films: An in situ XPS and DFT study

Authors: Engel, Robin Y. Romeggio, Filippo Ocampo-Restrepo, Vivianne K. et al.

Source: Applied Catalysis B. 381

Subject Terms: AP-XPS, DFT, Magnetron Sputtering, Methanol, Ni5Ga3, Thin Films

File Description: print

Access URL: https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-246609
https://doi.org/10.1016/j.apcatb.2025.125798

Avaliação teórica da atividade de formação de espécies reativas de oxigênio sobre fosfato de prata: efeito de morfologia e estrutura eletrônica.

Authors: Lipsky, Felipe

Contributors: University/Department: Universitat Jaume I. Escola de Doctorat

Thesis Advisors: Andres, Juan, San-Miguel, Miguel A.

Source: TDX (Tesis Doctorals en Xarxa)

Subject Terms: Semicondutores, Química de superfície, Catálise heterogênea, Fotocatálise, DFT, Semiconductors, Surface chemistry, Heterogeneous catalysis, Photocatalysis, Ciències

File Description: application/pdf

Access URL: http://hdl.handle.net/10803/691574

Computationally Guided Exploration in Gold(I)-Catalysed Reactions

Authors: García Padilla, Eduardo

Contributors: University/Department: Universitat Rovira i Virgili. Departament de Química Analítica i Química Orgànica

Thesis Advisors: Echavarren Pablos, Antonio, Maseras Cuní, Feliu

Source: TDX (Tesis Doctorals en Xarxa)

Subject Terms: catàlisi amb or, estudis mecanístics amb DFT, complexes bimetàl·lics, catálisis de oro, estudios mecanísticos DFT, complejos bimetálicos, gold catalysis, DFT mechanistic studies, bimetallic complexes, Ciències

File Description: application/pdf

Access URL: http://hdl.handle.net/10803/689739

Modelización computacional de materiales híbridos para aplicaciones en fotónica y catálisis

Authors: Fenoll Silvestre, Dídac Armand

Thesis Advisors: Sodupe Roure, Maria, Solans Monfort, Xavier

Source: TDX (Tesis Doctorals en Xarxa)

Subject Terms: Dft, Her, Punts quàntics, Quantum dots, Puntos cuánticos, Ciències Experimentals

File Description: application/pdf

Access URL: http://hdl.handle.net/10803/691603

Molybdenum sulfide cluster catalysts in hydrogenation and dehydrogenation reactions: a combined theoretical and experimental study

Authors: Gutiérrez-Blanco, María

Contributors: University/Department: Universitat Jaume I. Escola de Doctorat

Thesis Advisors: Llusar, Rosa, Safont Villarreal, Vicent Sixte

Source: TDX (Tesis Doctorals en Xarxa)

Subject Terms: Molybdenum sulfide clusters, DFT calculations, Homogeneous catalysis, Hydrogen, Ciències

File Description: application/pdf

Access URL: http://hdl.handle.net/10803/689934

Rhodium-catalyzed cyclization reactions of 1,5-bisallenes involving alkenes and alkynes: experimental and theoretical studies

Authors: Vila Vadrí, Jordi

Contributors: University/Department: Universitat de Girona. Departament de Química, University/Department: Universitat de Girona. Institut de Química Computacional i Catàlisi

Thesis Advisors: Roglans i Ribas, Anna, Pla i Quintana, Anna

Source: TDX (Tesis Doctorals en Xarxa)

Subject Terms: Catàlisi, Catálisis, Catalysis, Rodi, Rodio, Rhodium, Reaccions de ciclació, Reacciones de ciclación, Cyclization reactions, Al·lens, Alenos, Allenes, Càlculs DFT, Cálculos DFT, DFT calculations, Cicloaddició, Cicloadición, Cycloaddition

File Description: application/pdf

Access URL: http://hdl.handle.net/10803/688847

Comprehensive DFT and NBO study of hydralazine adsorption on pristine and COOH-functionalized SWCNTs

Authors: Maleki, Kimia Hamedani, Shahla Shadi, Melina

Source: Chemical Physics Impact. 11

Subject Terms: 34 Chemical Sciences (for-2020), 3406 Physical Chemistry (for-2020), 3407 Theoretical and Computational Chemistry (for-2020), DFT, Single-walled nanotubes, Drug delivery modeling, Hydralazine, Adsorption

Access URL: https://escholarship.org/uc/item/0hq3x14m

Computational study of levodopa adsorption on Al-doped BNNTs using DFT and QTAIM for medical application

Authors: Shadi, Melina Hamedani, Shahla Maleki, Kimia

Source: Results in Chemistry. 18

Subject Terms: 34 Chemical Sciences (for-2020), 3406 Physical Chemistry (for-2020), 3407 Theoretical and Computational Chemistry (for-2020), Bioengineering (rcdc), Parkinson's Disease (rcdc), Neurodegenerative (rcdc), Biotechnology (rcdc), Brain Disorders (rcdc), Nanotechnology (rcdc), Neurosciences (rcdc), Neurological (hrcs-hc), BNNTs, Drug delivery, Nanocarriers, Levodopa, Parkinson's disease, DFT

Access URL: https://escholarship.org/uc/item/8bx9w5jz

Tautomerism and switching in 7-hydroxy-8-(azophenyl)quinoline and similar compounds

Authors: Lidia Zaharieva Vera Deneva Fadhil S Kamounah et al.

Source: Beilstein J Org Chem
Beilstein Journal of Organic Chemistry, Vol 21, Iss 1, Pp 1404-1421 (2025)
Zaharieva, L, Deneva, V, Kamounah, F S, Vassilev, N, Angelov, I, Pittelkow, M & Antonov, L 2025, ' Tautomerism and switching in 7-hydroxy-8-(azophenyl)-quinoline and similar compounds ', Beilstein Journal of Organic Chemistry, vol. 21, pp. 1404-1421 . https://doi.org/10.3762/bjoc.21.105

Subject Terms: azo dyes, UV–vis, photochemistry, proton transfer, uv–vis, Science, Organic chemistry, dft, DFT, NMR, Full Research Paper, nmr, E/Z isomerization, tautomerism, QD241-441, e/z isomerization

File Description: application/pdf

Access URL: https://doaj.org/article/f125db1e18464e608a0f4b58d83acb0b
https://curis.ku.dk/ws/files/509687858/1860-5397-21-105.pdf