Authors: Zhou, Zizhen, Chu, Dewei, Gao, Bo, Momma, Toshiyuki, Tateyama, Yoshitaka, Cazorla Silva, Claudio
Contributors: Universitat Politècnica de Catalunya. Departament de Física, Universitat Politècnica de Catalunya. CCQM - Condensed, Complex and Quantum Matter Group
Subject Terms: Àrees temàtiques de la UPC::Física, Lithium ion batteries, Lithium battery, Li-rich manganese-based cathode, Ionic diffusion, Oxide perovskite, Density functional theory, Interface modeling, Bateries d'ió liti
File Description: 10 p.; application/pdf
Relation: Zhou, Z. [et al.]. Tuning the electronic, ion transport, and stability properties of Li-rich Manganese-based oxide materials with oxide perovskite coatings: a first-principles computational study. "ACS applied materials and interfaces", 17 Agost 2022, vol. 14, núm. 32, p. 37009-37018.; http://hdl.handle.net/2117/386280
Authors: Li, Mengyao, Zhou, Zizhen, Hu, Long, Wang, Shuangyue, Zhou, Yingze, Zhu, Renbo, Chu, Xueze, Vinu, Ajayan, Wan, Tao, Cazorla Silva, Claudio, Yi, Jiabao, Chu, Dewei
Contributors: Universitat Politècnica de Catalunya. Departament de Física, Universitat Politècnica de Catalunya. CCQM - Condensed, Complex and Quantum Matter Group
Subject Terms: Àrees temàtiques de la UPC::Física, Hydrogen, 2D transition metal dichalcogenides, hydrogen evolution, Reaction phase, Stability hydrazine intercalation, Density functional theory, Hidrogen
File Description: 10 p.; application/pdf
Relation: Li, M. [et al.]. Hydrazine hydrate intercalated 1T-dominant MoS2 with superior ambient stability for highly efficient electrocatalytic applications. "ACS Applied materials and interfaces", 1 Abril 2022, vol. 14, núm. 14, p. 16338-16347.; http://hdl.handle.net/2117/386291
Authors: Liu, Zhao, Wang, Biao, Cazorla Silva, Claudio
Contributors: Universitat Politècnica de Catalunya. Departament de Física, Universitat Politècnica de Catalunya. CCQM - Condensed, Complex and Quantum Matter Group
Subject Terms: Àrees temàtiques de la UPC::Física, Strain theory (Chemistry), Piezo-photocatalysis, Transition metal dichalcogenides, Strain engineering, Hydrogen production, Density functional theory
File Description: 11 p.; application/pdf
Relation: Liu, Z.; Wang, B.; Cazorla, C. Strain engineering of two-dimensional piezophotocatalytic materials for improved hydrogen evolution reaction. "ACS Sustainable Chemistry and Engineering", 6 Desembre 2022, vol. 10, núm. 50, p. 16924-16934.; http://hdl.handle.net/2117/386286
Authors: Zhou, Yingze, Zhou, Zizhen, Hu, Long, Tian, Ruoming, Wang, Yuan, Arandiyan, Hamidreza, Chen, Fandi, Li, Mengyao, Wan, Tao, Han, Zhaojun, Ma, Zhipeng, Lu, Xunyu, Cazorla Silva, Claudio, Wu, Tom, Chu, Dewei
Contributors: Universitat Politècnica de Catalunya. Departament de Física, Universitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity
Subject Terms: Àrees temàtiques de la UPC::Enginyeria química, Electrocatalysis, MnO2 phase transition, one-step hydrothermal method, nanowire-nanosheet, electrocatalyst, band structure, density functional theory, Òxid de manganès, Electrocatàlisi
File Description: application/pdf
Relation: https://www.sciencedirect.com/science/article/abs/pii/S1385894722010634; Zhou, Y. [et al.]. A facile approach to tailor electrocatalytic properties of MnO2 through tuning phase transition, surface morphology and band structure. "Chemical engineering journal", 15 Juny 2022, vol. 438, p. 135561:1-135561:9.; http://hdl.handle.net/2117/365511
Authors: Kalha, Curran, Fernando, Nathalie Kanchena, Berens, Judith, Gutierrez Moreno, Jose Julio, Mohr, Stephan
Contributors: Barcelona Supercomputing Center
Subject Terms: Àrees temàtiques de la UPC::Física, Alloys, X-ray photoelectron spectroscopy, Titanium alloys, Annealing, Depth profiling techniques, Metallization process, Microfabrication, Density functional theory, Diffusion barriers, Semiconductor devices, Semiconductors
File Description: 15 p.; application/pdf
Relation: https://nomad-lab.eu/prod/rae/gui/dataset/id/n7Q2rvmFTUKaOw9B_KwD3Q; Kalha, C. [et al.]. Thermal and oxidation stability of TixW1−x diffusion barriers investigated by soft and hard x-ray photoelectron spectroscopy. "Journal of Applied Physics", 2021, vol. 129, núm. 19, 195302.; http://hdl.handle.net/2117/345840
Authors: Tampieri, Francesco, Barbon, Antonio, Tommasini, Matteo
Contributors: Universitat Politècnica de Catalunya. Departament de Ciència i Enginyeria de Materials, Universitat Politècnica de Catalunya. BBT - Biomaterials, Biomecànica i Enginyeria de Teixits
Subject Terms: Àrees temàtiques de la UPC::Enginyeria dels materials, Electron paramagnetic resonance, Density functionals, Coronene, Corannulene, Density functional theory Jahn-Tellerg-tensor, Paramagnetisme, Densitat funcional
File Description: application/pdf
Relation: https://www.sciencedirect.com/science/article/pii/S2667022421000025; Tampieri, F.; Barbon, A.; Tommasini, M. Analysis of the Jahn-Teller effect in coronene and corannulene ions and its effect in EPR spectroscopy. "Chemical Physics Impact", Juny 2021, vol. 2, p. 100012:1-100012:8.; http://hdl.handle.net/2117/351689
Contributors: Barcelona Supercomputing Center
Subject Terms: Àrees temàtiques de la UPC::Informàtica::Aplicacions de la informàtica::Aplicacions informàtiques a la física i l‘enginyeria, Fossil fuels, Renewable energy sources, High performance computing, Thermoelectric materials, Heterostructures, Density functional theory, DFT + U, Transport phenomena, Phonon dispersion, Materials termoelèctrics
File Description: 22 p.; application/pdf
Relation: https://link.springer.com/article/10.1007/s40243-020-00175-5; Gutiérrez Moreno, J.J. [et al.]. A review of recent progress in thermoelectric materials through computational methods. "Materials for Renewable and Sustainable Energy", 2020, vol. 9, 16.; http://hdl.handle.net/2117/346572
Authors: Ratcliff, Laura E., Dawson, William, Fisicaro, Giuseppe, Caliste, Damien, Mohr, Stephan, Degomme, Augustin, Videau, Brice, Cristiglio, Viviana, Stella, Martina, D’Alessandro, Marco, Goedecker, Stefan, Nakajima, Takahito, Deutsch, Thierry, Genovese, Luigi
Contributors: Barcelona Supercomputing Center
Subject Terms: Àrees temàtiques de la UPC::Informàtica::Aplicacions de la informàtica::Aplicacions informàtiques a la física i l‘enginyeria, Wavelets (Mathematics), Algorithms, Density functionals, Quantum chemistry, Computer simulation, Wavelets, Density functional theory (DFT), Atoms, Daubechies wavelets, Large-scale systems, SARS-CoV-2, Electronic structure simulations, Àtoms, Algorismes, Simulació per ordinador
File Description: 31 p.; application/pdf
Relation: Ratcliff, L.E. [et al.]. Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations. "The Journal of Chemical Physics", 2020, vol. 152, núm. 19, 194110.; http://hdl.handle.net/2117/328211
Authors: García, Alberto, Papior, Nick, Akhtar, Arsalan, Artacho, Emilio, Blum, Volker, Bosoni, Emanuele, Brandimarte, Pedro, Brandbyge, Mads, Cerdá, Jorge I., Corsetti, Fabiano, Cuadrado, Ramón, Dikan, Vladimir, Ferrer, Jaime, Gale, Julian, García Fernández, Pablo, García Suárez, Víctor Manuel, García, Sandra, Huhs, Georg, Illera, Sergio, Korytár, Richard, Koval, Peter, Lebedeva, Irina, Lin, Lin, López Tarifa, Pablo, Mayo, Sara G., Mohr, Stephan, Ordejón, Pablo, Postnikov, Andrei, Pouillon, Yann, Pruneda, Miguel, Robles, Roberto, Sánchez Portal, Daniel, Soler, Jose M., Ullah, Raffi, Wen-zhe Yu, Víctor, Junquera, Javier
Contributors: Barcelona Supercomputing Center
Subject Terms: Àrees temàtiques de la UPC::Informàtica::Aplicacions de la informàtica, Molecular dynamics, Mathematical models, Electron transport, Matrix analytic methods, Pseudopotential method, SIESTA, Charge density, Density functional theory (DFT)+U, Electronic Structure Library, PSeudopotential Markup Language, Dinàmica molecular, Models matemàtics
File Description: 29 p.; application/pdf
Relation: info:eu-repo/grantAgreement/EC/H2020/824143/EU/MAterials design at the eXascale. European Centre of Excellence in materials modelling, simulations, and design/MaX; García, A. [et al.]. Siesta: Recent developments and applications. "The Journal of Chemical Physics", 2020, vol. 152, núm. 20.; http://hdl.handle.net/2117/193047
Contributors: Universitat Politècnica de Catalunya. Doctorat en Polímers i Biopolímers, Universitat Politècnica de Catalunya. Departament d'Enginyeria Química, Universitat Politècnica de Catalunya. IMEM-BRT- Innovation in Materials and Molecular Engineering - Biomaterials for Regenerative Therapies
Subject Terms: Àrees temàtiques de la UPC::Enginyeria química, Conducting polymers, Nanopore size, Density functional theory, Polímers conductors
File Description: 9 p.; application/vnd.openxmlformats-officedocument.wordprocessingml.document; application/pdf
Relation: https://www.sciencedirect.com/science/article/pii/S003238611930864X; Ruano, G.; Aleman, C.; Torras, J. Study on the control of porosity in films of polythiophene derivatives. "Polymer", 7 Novembre 2019, vol. 182, p. 121858:1-121858:9; http://hdl.handle.net/2117/171750
Contributors: Barcelona Supercomputing Center
Subject Terms: Àrees temàtiques de la UPC::Física, Fusion reactions, Fusion reactors, Prototypes, Engineering, Density functional theory (DFT), BigDFT code, Thermal conductivity, Atomic structure, Reactors de fusió, Prototips (Enginyeria)
File Description: 7 p.; application/pdf
Relation: https://www.sciencedirect.com/science/article/pii/S235217911730090X; info:eu-repo/grantAgreement/EC/H2020/676598/EU/Materials design at the eXascale/MaX; Mohr, S. [et al.]. Linear scaling DFT calculations for large tungsten systems using an optimized local basis. "Nuclear Materials and Energy", Maig 2018, vol. 15, p. 64-70.; http://hdl.handle.net/2117/119956
Authors: Ratcliff, Laura E., Mohr, Stephan, Huhs, Georg, Deutsch, Thierry, Masella, Michel, Genovese, Luigi
Contributors: Barcelona Supercomputing Center
Subject Terms: Àrees temàtiques de la UPC::Enginyeria mecànica, Large scale systems, Mathematical modeling and computation, Computer simulation, Quantum Mechanical (QM), Atoms, Density Functional Theory (DFT), Simulació per ordinador, Supercomputadors
File Description: 24 p.; application/pdf
Relation: info:eu-repo/grantAgreement/EC/H2020/646176/EU/EXTended Model of Organic Semiconductors/EXTMOS; Ratcliff, Laura E. [et al.]. Challenges in large scale quantum mechanical calculations. "Wiley Interdisciplinary Reviews: Computational Molecular Science", 7 Novembre 2016.; http://hdl.handle.net/2117/96469
Contributors: Barcelona Supercomputing Center
Subject Terms: Àrees temàtiques de la UPC::Enginyeria electrònica, Quantum mechanics, Atoms, Density functional theory, Large quantum-mechanical system, BigDFT, Quàntums, Teoria dels, Àtoms
File Description: 12 p.; application/pdf
Relation: info:eu-repo/grantAgreement/EC/H2020/676598/EU/Materials design at the eXascale/MaX; info:eu-repo/grantAgreement/EC/H2020/646176/EU/EXTended Model of Organic Semiconductors/EXTMOS; info:eu-repo/grantAgreement/EC/H2020/676629/EU/Energy oriented Centre of Excellence for computer applications/EoCoE; Mohr, S. [et al.]. Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis. "Journal of Chemical Theory and Computation", 21 Juliol 2017, vol. 13, núm. 9, p. 4079-4088.; http://hdl.handle.net/2117/108670
Authors: Cordova Mateo, Esther, Bertran Cànovas, Òscar, Alemán Llansó, Carlos, Schlüter, A. Dieter, Kroeger, Matin
Contributors: Universitat Politècnica de Catalunya. Departament de Física Aplicada, Universitat Politècnica de Catalunya. Departament d'Enginyeria Química, Universitat Politècnica de Catalunya. IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials
Subject Terms: Àrees temàtiques de la UPC::Enginyeria química, Àrees temàtiques de la UPC::Física, Density functionals, Light emitting diodes, Gaussian basis sets (Quantum mechanics), Molecular dynamics, DENSITY-FUNCTIONAL THEORY, LIGHT-EMITTING-DIODES, GAUSSIAN-BASIS SETS, MOLECULAR-DYNAMICS, OLIGOTHIOPHENE DENDRIMERS, COMPUTER-SIMULATION, INTRINSIC-VISCOSITY, HOMOLOGOUS SERIES, EXACT EXCHANGE, FORCE-FIELD, Dinàmica molecular, Polímers conductors
File Description: 11 p.; application/pdf
Relation: Cordova, E. [et al.]. Internal organization of macromonomers and dendronized polymers based on thiophene dendrons. "Soft matter", 01 Gener 2015, vol. 11, núm. 6, p. 1116-1126.; http://hdl.handle.net/2117/27194
Authors: Aradilla Zapata, David, Alemán Llansó, Carlos
Contributors: Universitat Politècnica de Catalunya. Departament d'Enginyeria Química, Universitat Politècnica de Catalunya. IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials
Subject Terms: Àrees temàtiques de la UPC::Enginyeria química, Conducting polymers, conducting polymer, oxidized polymer, poly(3, 4-dioxythiophene) polythiophene, DENSITY-FUNCTIONAL THEORY, PHOTOVOLTAIC PERFORMANCE, ELECTRONIC-PROPERTIES, EXCITED-STATES, SOLAR-CELLS, 4-ETHYLENEDIOXYTHIOPHENE), SINGLE, POLYACETYLENE, DERIVATIVES, Polímers conductors
File Description: 9 p.; application/pdf
Relation: Aradilla, D.; Aleman, C. Properties of oligothiophene polycations. "Journal of physical organic chemistry", 01 Novembre 2014, vol. 27, núm. 11, p. 867-875.; http://hdl.handle.net/2117/24980
Authors: Lin, Lin, García, Alberto, Huhs, Georg, Yang, Chao
Contributors: Barcelona Supercomputing Center
Subject Terms: Àrees temàtiques de la UPC::Enginyeria mecànica, Large scale systems--Data processing, atoms, Kohn–Sham density functional theory, Fast algorithm, Atomic orbitals, Large scale simulation, Bioelectrònica, Àtoms
File Description: 15 p.; application/pdf
Relation: http://iopscience.iop.org/article/10.1088/0953-8984/26/30/305503/meta;jsessionid=DFE5A7A4A08175AA2833DC4C5347E25E.c1.iopscience.cld.iop.org; info:eu-repo/grantAgreement/EC/FP7/283493/EU/PRACE - Second Implementation Phase Project/PRACE-2IP; info:eu-repo/grantAgreement/MINECO/6PN/FIS2009-12721-C04-03; info:eu-repo/grantAgreement/MINECO/1PE/FIS2012-37549-C05-05; info:eu-repo/grantAgreement/MINECO/5PN/CSD2007-00050; Lin, Lin [et al.]. SIESTA-PEXSI: Massively parallel method for efficient and accurate ab initio materials simulation. "Journal of Physics: Condensed Matter", 10 Juny 2014, vol. 26, núm. 30.; http://hdl.handle.net/2117/84762
Authors: Obersteiner, Veronika, Huhs, Georg, Papior, Nick, Zojer, Egbert
Contributors: Barcelona Supercomputing Center
Subject Terms: Àrees temàtiques de la UPC::Enginyeria biomèdica, Molecular models, Ballistic transport, Molecular electronics, Collective electrostatic effects, Molecular clusters, Density functional theory, Dipoles, Molècules--Models
File Description: 8 p.; application/pdf
Relation: info:eu-repo/grantAgreement/EC/H2020/676598/EU/Materials design at the eXascale/MaX; info:eu-repo/grantAgreement/MINECO/PE2013-2016/SEV-2013-0295; Obersteiner, V. [et al.]. "Unconventional Current Scaling and Edge Effects for Charge Transport through Molecular Clusters". 2017.; http://hdl.handle.net/2117/112432
Authors: Rojas-Cervellera, Víctor
Contributors: Universitat Politècnica de Catalunya. Departament de Física Aplicada, Rovira i Virgili, Carme
Superior Title: TDX (Tesis Doctorals en Xarxa)
Subject Terms: Àrees temàtiques de la UPC::Física, Thiolate monolayer-protected gold clusters, Staple motif, Glycosyltransferases, Carbohydrates, Ab initio molecular dynamics, Density functional theory, Car-Parrinello molecular dynamics, Metadynamics, HOMO-LUMO gap
File Description: 143 p.; application/pdf
Relation: Rojas-Cervellera, V. Ab initio molecular dynamics study of thiolate-protected gold clusters and their interaction with biomolecules. Tesi doctoral, UPC, Departament de Física Aplicada, 2015. DOI 10.5821/dissertation-2117-95774.; http://hdl.handle.net/2117/95774; http://hdl.handle.net/10803/317382