Authors: Jestilä, Joakim, Wu, Nian, Priante, Fabio, Foster, Adam
Contributors: Department of Applied Physics, Surfaces and Interfaces at the Nanoscale, Aalto-yliopisto, Aalto University
Subject Terms: adsorption behavior, Density Functional Theory (DFT), Machine learning (ML), lignocellulosic materials, xylose, xylotetraose, Bayesian optimization, BOSS, Global optimization
File Description: application/pdf
Relation: Journal of Chemical Theory and Computation; Volume 20, issue 5, pp. 2297-2312; Jestilä, J, Wu, N, Priante, F & Foster, A 2024, ' Accelerated lignocellulosic molecule adsorption structure determination ', Journal of Chemical Theory and Computation, vol. 20, no. 5, pp. 2297-2312 . https://doi.org/10.1021/acs.jctc.3c01292; PURE UUID: 436a7261-44f1-4f9a-a374-2ca58715b420; PURE ITEMURL: https://research.aalto.fi/en/publications/436a7261-44f1-4f9a-a374-2ca58715b420; PURE LINK: http://www.scopus.com/inward/record.url?scp=85187514131&partnerID=8YFLogxK; PURE FILEURL: https://research.aalto.fi/files/141442271/jestil_-et-al-2024-accelerated-lignocellulosic-molecule-adsorption-structure-determination.pdf; https://aaltodoc.aalto.fi/handle/123456789/127198; URN:NBN:fi:aalto-202403202835
Authors: Fojt, Jakub, Rossi, Tuomas P., Kumar, Priyank V., Erhart, Paul
Contributors: Department of Applied Physics, Computational Electronic Structure Theory, Chalmers University of Technology, University of New South Wales, Aalto-yliopisto, Aalto University
Subject Terms: Alloys, Hot-carrier, Nanoparticles, Plasmonic catalysis, Time-dependent density functional theory
File Description: application/pdf
Relation: ACS Nano; Volume 18, issue 8, pp. 6398–6405; Fojt, J, Rossi, T P, Kumar, P V & Erhart, P 2024, ' Tailoring Hot-Carrier Distributions of Plasmonic Nanostructures through Surface Alloying ', ACS Nano, vol. 18, no. 8, pp. 6398–6405 . https://doi.org/10.1021/acsnano.3c11418; PURE UUID: 56f4532b-6781-48b9-a2d4-7d543531a4c9; PURE ITEMURL: https://research.aalto.fi/en/publications/56f4532b-6781-48b9-a2d4-7d543531a4c9; PURE LINK: http://www.scopus.com/inward/record.url?scp=85186073557&partnerID=8YFLogxK; PURE FILEURL: https://research.aalto.fi/files/141127174/Tailoring_Hot-Carrier_Distributions_of_Plasmonic_Nanostructures_through_Surface_Alloying.pdf; https://aaltodoc.aalto.fi/handle/123456789/127024; URN:NBN:fi:aalto-202403142663
Authors: Jouaiti, Abdelaziz, Huang, Dun-Cheng, Giuso, Valerio, Cebrián, Cristina, Mercandelli, Pierluigi, Wang, Kuan-Hsun, Chang, Chih-Hao, Mauro, Matteo
Contributors: Chimie de la matière complexe (CMC), Université de Strasbourg (UNISTRA)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), Yuan-Ze University, Institut de Physique et Chimie des Matériaux de Strasbourg (IPCMS), Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS)-Matériaux et Nanosciences Grand-Est (MNGE), Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique, Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Lorrain de Chimie Moléculaire (L2CM), Institut de Chimie - CNRS Chimie (INC-CNRS)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), Università degli Studi di Milano = University of Milan (UNIMI), ANR-18-CE06-0007,SOFTACTION,Actuateurs supramoléculaires sensibles à la lumière visible et proche infrarouge pour des applications biomédicales potentielles(2018), ANR-20-CE29-0021,PhotoMecha,Utiliser l'influence de l'environnement sur la photoréactivité, pour comprendre le mécanisme de photoisomérisation(2020), ANR-21-CE29-0015,CHIRON,Chiralité et luminescence : une approche mixte théorique et experimentale(2021), ANR-22-CE07-0049,BOOSTOLED,Vers des émetteurs TADF efficaces dans le rouge profond(2022)
Superior Title: ISSN: 2637-6113 ; ACS Applied Electronic Materials ; https://cnrs.hal.science/hal-04240249 ; ACS Applied Electronic Materials, 2023, 5 (5), pp.2781-2792. ⟨10.1021/acsaelm.3c00234⟩.
Subject Terms: thiazolo[5 4-d]thiazole, Blue emitters, density functional theory, donor-acceptor compounds, fluorescence, fused heterocycles, organic light-emitting diodes, [CHIM.ORGA]Chemical Sciences/Organic chemistry, [SPI.TRON]Engineering Sciences [physics]/Electronics
Relation: hal-04240249; https://cnrs.hal.science/hal-04240249; https://cnrs.hal.science/hal-04240249/document; https://cnrs.hal.science/hal-04240249/file/ACS%20Appl.%20Electron.%20Mater.%202023%20HAL.pdf
Authors: Hinsch, Jack Jon, Bouzid, Assil, Barker, Jordan Clive, White, Jessica Jein, Mortier, Fabien, Zhao, Huijun, Wang, Yun
Contributors: Griffith University Brisbane, IRCER - Axe 3 : organisation structurale multiéchelle des matériaux (IRCER-AXE3), Institut de Recherche sur les CERamiques (IRCER), Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Institut Matériaux Procédés Environnement Ouvrages (IMPEO), Université de Limoges (UNILIM)-Université de Limoges (UNILIM)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Institut Matériaux Procédés Environnement Ouvrages (IMPEO), Université de Limoges (UNILIM)-Université de Limoges (UNILIM), Institut des Procédés Appliqués aux Matériaux (IPAM), Université de Limoges (UNILIM)-Université de Limoges (UNILIM)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)
Superior Title: ISSN: 1932-7447.
Subject Terms: Grand canonical density functional theory, electrified platinum-water interface, potential of zero charge, capacitance, hydrogen adsorption, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Relation: hal-04267651; https://hal.science/hal-04267651; https://hal.science/hal-04267651/document; https://hal.science/hal-04267651/file/2307.12462.pdf
Contributors: iLM - Physico-chimie théorique (iLM - THEOCHEM), Institut Lumière Matière Villeurbanne (ILM), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS), Laboratoire des Multimatériaux et Interfaces (LMI), Université de Lyon-Université de Lyon-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), GENCI : 2022-(Grant A0120807662), ANR-21-CE09-0001,BORCHS,Synthèse Chimique de Borophène(2021)
Superior Title: ISSN: 0002-7863.
Subject Terms: Chemical structure, Density functional theory, Energy, Layers, Scanning tunneling microscopy, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.INOR]Chemical Sciences/Inorganic chemistry, [INFO.INFO-AI]Computer Science [cs]/Artificial Intelligence [cs.AI], [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]
Relation: info:eu-repo/semantics/altIdentifier/arxiv/2310.11245; hal-04342585; https://hal.science/hal-04342585; https://hal.science/hal-04342585/document; https://hal.science/hal-04342585/file/article_new.pdf; ARXIV: 2310.11245
Authors: Mahmoudi, Aymen, Bouaziz, Meryem, Chapuis, Niels, Kremer, Geoffroy, Chaste, Julien, Romanin, Davide, Pala, Marco, Bertran, François, Fèvre, Patrick, Le, Gerber, Iann, C, Patriarche, Gilles, Oehler, Fabrice, Wallart, Xavier, Ouerghi, Abdelkarim
Contributors: Centre de Nanosciences et de Nanotechnologies (C2N), Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), EPItaxie et PHYsique des hétérostructures - IEMN (EPIPHY - IEMN), Institut d’Électronique, de Microélectronique et de Nanotechnologie - UMR 8520 (IEMN), Centrale Lille-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université Polytechnique Hauts-de-France (UPHF)-JUNIA (JUNIA), Université catholique de Lille (UCL)-Université catholique de Lille (UCL)-Centrale Lille-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université Polytechnique Hauts-de-France (UPHF)-JUNIA (JUNIA), Université catholique de Lille (UCL)-Université catholique de Lille (UCL), Synchrotron SOLEIL (SSOLEIL), Centre National de la Recherche Scientifique (CNRS), Laboratoire de physique et chimie des nano-objets (LPCNO), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Fédération de recherche « Matière et interactions » (FeRMI), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), The authors thank L. Largeau and N. Findling at C2N for their timely help during the X-ray diffraction analysis. We acknowledge the financial support by MagicValley (ANR-18-CE24-0007), Graskop (ANR-19-CE09-0026), 2D-on-Demand (ANR-20-CE09-0026), MixDferro (ANR-21-CE09-0029), Tunne2D (ANR-21-CE24-0030) grants and (ANR-22-PEXD-0006) FastNano project, as well as the French technological network RENATECH. D.R. acknowledges support from the HPC resources of IDRIS, CINES and TGCC under the allocation 2022- A0120912417 made by GENCI. I. C. G. thanks the CALMIP initiative for the generous allocation of computational time, through Project No. p0812, as well as GENCI-IDRIS and GENCI-TGCC, Grant No. A012096649., Renatech Network, CMNF, ANR-18-CE24-0007,MAGICVALLEY,Polarisation de vallée induite par couplage d'échange magnétique dans les matériaux 2D à grande échelle(2018), ANR-19-CE09-0026,GRaSkop,Tuning Giant Rashba Spin-Orbit Coupling in Polar Single Layer Transition Metal Dichalcogenides(2019), ANR-20-CE09-0026,2D-ON-DEMAND,Hétérostructures de van der Waals à structure de bandes ajustée à base de matériaux 2D(2020), ANR-21-CE09-0029,MixDFerro,Heterostructures à dimensions mixtes sous contrôle ferroélectrique 2D(2021), ANR-21-CE24-0030,TUNNE2D,Diodes tunnel miniaturisables à base de matériaux 2D(2021), ANR-22-PEXD-0006,FastNano,Low-Dimension Materials(2022)
Superior Title: ISSN: 1936-0851 ; ACS Nano ; https://hal.science/hal-04302601 ; ACS Nano, 2023, 17, pp.21307 - 21316. ⟨10.1021/acsnano.3c05818⟩.
Subject Terms: MBE, 2D on 3D heterostructure, electronic band structure, rhombohedral-stacked bilayer WSe 2, density functional theory calculations, 2D materials, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]
Relation: hal-04302601; https://hal.science/hal-04302601; https://hal.science/hal-04302601/document; https://hal.science/hal-04302601/file/draft_WSE2_GAP.pdf
Authors: Laatsch, Bethany F., Brandt, Michael, Finke, Brianna, Fossum, Carl J., Wackett, Miles J., Lowater, Harrison R., Narkiewicz-Jodko, Alex, Le, Christine N., Yang, Thao, Glogowski, Elizabeth M., Bailey-Hartsel, Scott C., Bhattacharyya, Sudeep, Hati, Sanchita
Subject Terms: density-functional theory, molecular-dynamics, thermochemistry, simulation, kinetics, charmm, energy, m06
File Description: application/pdf
Authors: Kremer, Geoffroy, Mahmoudi, Aymen, M'Foukh, A., Bouaziz, Meryem, Rahimi, Mehrdad, Della Rocca, Maria Luisa, Le Fèvre, Patrick, Dayen, Jean-François, Bertran, Franco̧is, Matzen, Sylvia, Pala, Marco, Chaste, Julien, Oehler, Fabrice, Ouerghi, Abdelkarim
Contributors: Centre de Nanosciences et de Nanotechnologies (C2N), Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Institut Jean Lamour (IJL), Institut de Chimie - CNRS Chimie (INC-CNRS)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Matériaux et Phénomènes Quantiques (MPQ (UMR_7162)), Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité), Synchrotron SOLEIL (SSOLEIL), Centre National de la Recherche Scientifique (CNRS), Institut de Physique et Chimie des Matériaux de Strasbourg (IPCMS), Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS)-Matériaux et Nanosciences Grand-Est (MNGE), Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique, Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS), Institut universitaire de France (IUF), Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.), The French technological network RENATECH., ANR-19-CE09-0026,GRaSkop,Tuning Giant Rashba Spin-Orbit Coupling in Polar Single Layer Transition Metal Dichalcogenides(2019), ANR-18-CE24-0007,MAGICVALLEY,Polarisation de vallée induite par couplage d'échange magnétique dans les matériaux 2D à grande échelle(2018), ANR-20-CE09-0026,2D-ON-DEMAND,Hétérostructures de van der Waals à structure de bandes ajustée à base de matériaux 2D(2020), ANR-21-CE09-0029,MixDFerro,Heterostructures à dimensions mixtes sous contrôle ferroélectrique 2D(2021)
Superior Title: ISSN: 1936-0851 ; ACS Nano ; https://hal.science/hal-04179830 ; ACS Nano, 2023, ⟨10.1021/acsnano.3c04186⟩.
Subject Terms: 2D materials, ferroelectricity, 2D electron gas, electronic band structure, photoemission spectroscopy, density functional theory calculations, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]
Relation: info:eu-repo/semantics/altIdentifier/arxiv/2308.04864; hal-04179830; https://hal.science/hal-04179830; https://hal.science/hal-04179830/document; https://hal.science/hal-04179830/file/2308.04864.pdf; ARXIV: 2308.04864
Authors: Hou, Bo, Mocanu, Felix Cosmin, Cho, Yuljae, Lim, Jongchul, Feng, Jiangtao, Zhang, Jingchao, Hong, John, Pak, Sangyeon, Park, Jong Bae, Lee, Young-Woo, Lee, Juwon, Kim, Byung-Sung, Morris, Stephen, M, Sohn, Jung Inn, Cha, Seungnam, Kim, Jong Min
Contributors: School of Physics and Astronomy Cardiff, Cardiff University, Systèmes Désordonnés et Applications, Laboratoire de physique de l'ENS - ENS Paris (LPENS), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité)-Département de Physique de l'ENS-PSL, École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité)-Département de Physique de l'ENS-PSL, Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL), Department of Engineering Science Oxford, Institute of Biomedical Engineering Oxford (IBME), University of Oxford-University of Oxford, University of Michigan-Shanghai Jiao Tong University Joint Institute (UM-SJTU IJ), Chungnam National University (CNU), Xi'an Jiaotong University (Xjtu), Microsoft Corporation Redmond, Microsoft Corporation Redmond, Wash., Kookmin University Seoul, Hongik University, Dongguk University (DU), Sungkyunkwan University Suwon (SKKU), Department of Engineering Cambridge, University of Cambridge UK (CAM), This work used resources provided by the Cambridge Tier-2 system operated by the University of Cambridge Research Computing Service(http://www.hpc.cam.ac.uk) funded by Physical Sciences Research Council (EPSRC) Tier-2 capital grant EP/P020259/1. Financial support from the EPSRC SWIMS (EP/V039717/1) and Royal Society (RGS\R1\221009 and IEC\NSFC\211201).Also supported by the National Research Foundation (NRF) of Korea (2022M3H4A1A02076956).
Superior Title: ISSN: 1530-6984.
Subject Terms: Quantum Dots, Morphology, Electron Microscopy, Density functional theory, [CHIM.MATE]Chemical Sciences/Material chemistry, [SPI.NANO]Engineering Sciences [physics]/Micro and nanotechnologies/Microelectronics
Relation: info:eu-repo/semantics/altIdentifier/pmid/36913627; hal-04029035; https://hal.science/hal-04029035; https://hal.science/hal-04029035/document; https://hal.science/hal-04029035/file/Manuscript%20copy.pdf; PUBMED: 36913627; PUBMEDCENTRAL: PMC10037336
Authors: Barragán Durán, Ana Isabel, Robles Rodríguez, Roberto, Lorente Palacios, Nicolás, Vitali, Lucia
Contributors: European Commission
Subject Terms: thioether synthesis, on-surface chemical reaction, scanning tunneling microscopy and spectroscopy, density functional theory
File Description: application/pdf
Relation: info:eu-repo/grantAgreement/EC/H2020/101046364; info:eu-repo/grantAgreement/MICINN/PID2021-127917NB-100; Nano Letters 23(4) : 1350-1354 (2023); http://hdl.handle.net/10810/60948
Authors: Hosseini Shokouh, S. H. (Seyed Hossein), Zhou, J. (Jin), Berger, E. (Ethan), Lv, Z.-P. (Zhong-Peng), Hong, X. (Xiaodan), Virtanen, V. (Vesa), Kordas, K. (Krisztian), Komsa, H.-P. (Hannu-Pekka)
Subject Terms: H2S sensing, MXene, Ti3C2Tx, density functional theory, surface functional groups
File Description: application/pdf
Availability: http://urn.fi/urn:nbn:fi-fe2023081195266
Contributors: Smart Integrated Electronic Systems (LIRMM, Laboratoire d'Informatique de Robotique et de Microélectronique de Montpellier (LIRMM), Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM), European Project: 825114,SmartVista
Superior Title: ISSN: 2637-6113 ; ACS Applied Electronic Materials ; https://hal-lirmm.ccsd.cnrs.fr/lirmm-04058178 ; ACS Applied Electronic Materials, In press, ⟨10.1021/acsaelm.2c01722⟩.
Subject Terms: MoS2, two-dimensional materials, sensors, cortisol, nanodevices, FETs, density functional theory, TCAD, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.MATE]Chemical Sciences/Material chemistry, [INFO.INFO-MO]Computer Science [cs]/Modeling and Simulation
Relation: info:eu-repo/grantAgreement//825114/EU/Smart Autonomous Multi Modal Sensors for Vital Signs Monitoring/SmartVista; lirmm-04058178; https://hal-lirmm.ccsd.cnrs.fr/lirmm-04058178; https://hal-lirmm.ccsd.cnrs.fr/lirmm-04058178/document; https://hal-lirmm.ccsd.cnrs.fr/lirmm-04058178/file/submitted-manuscript.pdf
Authors: Bianchetti E., Perilli D., Di Valentin C.
Contributors: Bianchetti, E, Perilli, D, Di Valentin, C
Subject Terms: computational electrochemistry, density functional theory, hybrid functional, magnetite, oxygen evolution reaction, single-atom catalyst, transition-metal adatom, water splitting
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/pmid/37066046; info:eu-repo/semantics/altIdentifier/wos/WOS:000959587300001; volume:13; issue:7; firstpage:4811; lastpage:4823; numberofpages:13; journal:ACS CATALYSIS; https://hdl.handle.net/10281/410779; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85151370155
Authors: Fialho-Batista, Ana, Teresa, Pigeon, Thomas, Meyet, Jordan, Wisser, Dorothea, Rivallan, Mickael, Gajan, David, Catita, Leonor, Diehl, Fabrice, Gay, Anne-Sophie, Chizallet, Céline, Lesage, Anne, Raybaud, Pascal
Contributors: IFP Energies nouvelles (IFPEN), Centre de RMN à très hauts champs de Lyon (CRMN), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), ANR-16-IDEX-0005,IDEXLYON,IDEXLYON(2016), ANR-10-EQPX-0047,SENS,RMN de Surface Exalté par Polarisation Dynamique Nucléaire(2010)
Superior Title: ISSN: 2155-5435.
Subject Terms: γ-alumina, Nuclear Magentic Resonnance, Density Functional Theory, Hydroxyl, Edge, Chlorine, [CHIM]Chemical Sciences, [CHIM.CATA]Chemical Sciences/Catalysis
Relation: hal-04128183; https://ifp.hal.science/hal-04128183; https://ifp.hal.science/hal-04128183/document; https://ifp.hal.science/hal-04128183/file/Structure%20Location%20and%20Spatial%20Proximities%20of%20Hydroxyls%20on%20%CE%B3%20Alumina%20Crystallites%20by%20High%20Resolution%20Solid%20State%20NMR%20and%20DFT%20Modeling%20%20Why%20Edges%20Hold%20the%20Key.pdf
Availability:
https://doi.org/10.1021/acscatal.3c00495
https://ifp.hal.science/hal-04128183
https://ifp.hal.science/hal-04128183/document
https://ifp.hal.science/hal-04128183/file/Structure%20Location%20and%20Spatial%20Proximities%20of%20Hydroxyls%20on%20%CE%B3%20Alumina%20Crystallites%20by%20High%20Resolution%20Solid%20State%20NMR%20and%20DFT%20Modeling%20%20Why%20Edges%20Hold%20the%20Key.pdf
Authors: Hall, David, Sancho-Garcia, Juan-Carlos, Pershin, Anton, Beljonne, David, Zysman-Colman, Eli, Olivier, Yoann
Contributors: Universidad de Alicante. Departamento de Química Física, Química Cuántica
Subject Terms: Thermally Activated Delayed Fluorescence, Time-Dependent Density Functional Theory, Excited State Analysis, Coupled Cluster
Relation: https://doi.org/10.1021/acs.jpca.2c08201; info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-106114GB-I00; The Journal of Physical Chemistry A. 2023, 127(21): 4743-4757. https://doi.org/10.1021/acs.jpca.2c08201; 1089-5639 (Print); 1520-5215 (Online); http://hdl.handle.net/10045/134882
Authors: Salthouse, Rebecca J., Hurtado-Gallego, Juan, Grace, Iain, Davidson, Ross, Alshammari, Ohud, Agrait de la Puente, Mario Nicolás, Lambert, Colin J., Bryce, Martin R.
Contributors: UAM. Departamento de Física de la Materia Condensada
Subject Terms: Ketones, Thermoelectric Power, Gold, Density Functional Theory, Scanning Tunneling Microscop, Física
File Description: application/pdf
Relation: Journal of Physical Chemistry C; https://doi.org/10.1021/acs.jpcc.3c00742; info:eu-repo/grantAgreement/EC/H2020/767187/EU//QuIET; Gobierno de España. PID2020-114880GB-I00; Gobierno de España. CEX2018-000805-M; Comunidad de Madrid. S2018/NMT-4321/NANOMAGCOST-CM; Journal of Physical Chemistry C 127.28 (2023): 13751–13758; 1932-7447 (print); 1932-7455 (online); http://hdl.handle.net/10486/708599; 13751; 28; 13758; 127
Contributors: UAM. Departamento de Física Teórica de la Materia Condensada
Subject Terms: Atomic force microscopy, Molecular identification, Deep learning, Neural network, Image captioning, Density functional theory, Física
File Description: application/pdf
Relation: ACS Applied Materials & Interfaces; https://doi.org/10.1021/acsami.3c01550; ACS Applied Materials & Interfaces 15.18 (2023): 22692–22704; 1944-8244 (print); 1944-8252 (online); http://hdl.handle.net/10486/707282; 22692; 18; 22704; 15
Authors: Au-Yeung, Kwan Ho, Sarkar, Suchetana, Kühne, Tim, Aiboudi, Oumaima, Ryndyk, Dmitry, Robles, Roberto, Lorente, Nicolas, Lissel, Franziska, Joachim, Christian, Moresco, Francesca
Contributors: Faculty of Computer Science TU Dresden, Technische Universität Dresden = Dresden University of Technology (TU Dresden), Consejo Superior de Investigaciones Cientificas España = Spanish National Research Council Spain (CSIC), Universitat Politècnica de València = Universitad Politecnica de Valencia = Polytechnic University of Valencia (UPV), Groupe NanoSciences (CEMES-GNS), Centre d'élaboration de matériaux et d'études structurales (CEMES), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)
Superior Title: ISSN: 1936-0851 ; ACS Nano ; https://hal.science/hal-04280738 ; ACS Nano, 2023, 17 (3), pp.3128-3134. ⟨10.1021/acsnano.2c12128⟩ ; https://pubs.acs.org/doi/10.1021/acsnano.2c12128.
Subject Terms: Molecule-rotor, Nanocar, inelastic tunneling electrons, molecular manipulation, scanning tunneling microscopy, density functional theory, [PHYS]Physics [physics]
Relation: hal-04280738; https://hal.science/hal-04280738; https://hal.science/hal-04280738/document; https://hal.science/hal-04280738/file/CJ%20A%20nanocar%20and%20Rotor%20ACS%20Nano%202023.pdf
Contributors: Laboratoire de chimie théorique (LCT), Institut de Chimie - CNRS Chimie (INC-CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut Parisien de Chimie Physique et Théorique (IP2CT), Biomedical Engineering Austin, University of Texas at Austin Austin, Sorbonne Université (SU), European Project: 810367,EMC2(2019)
Superior Title: ISSN: 1948-7185.
Subject Terms: dispersion energy, Density functional theory, Dispersion correction, Many-body dispersion, Random phase approximation RPA, machine learning, Neural network, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [INFO.INFO-AI]Computer Science [cs]/Artificial Intelligence [cs.AI]
Relation: info:eu-repo/semantics/altIdentifier/arxiv/2210.09784; info:eu-repo/grantAgreement//810367/EU/Extreme-Scale Mathematically-based Computational Chemistry/EMC2; hal-03819436; https://hal.science/hal-03819436; ARXIV: 2210.09784
Authors: Erdoğmuş, Ali, Güzel, Emre, Sobotta, Lukasz, Aguilar-Galindo, Fernando, Can Karanlık, Ceren
Subject Terms: Chemotherapy, Density functional theory, Excited states, Gas generators, Irradiation, Noninvasive medical procedures, Oxygen, Photosensitizers, Ultrasonics, Excited-states, Light irradiations, Metal free, Photochemical activity, Sensitiser, Singlet oxygen production, Sonodynamic therapy, Spectroscopic technique, Therapeutic modality, Tissue penetrations, Photodynamic therapy
Relation: Journal of Physical Chemistry C; Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı; Can Karanlık, C., Aguilar-Galindo, F., Sobotta, L., Güzel, E., & Erdoğmuş, A. (2023). Combination of light and ultrasound: Exploring sono-photochemical activities of phthalocyanine-based sensitizers. Journal of Physical Chemistry C, 127(19), 9145-9153. doi:10.1021/acs.jpcc.3c01176; https://hdl.handle.net/20.500.14002/1965; 127; 19; 9145; 9153; Q2; 2-s2.0-85159599383