Design of an Accurate Machine Learning Algorithm to Predict the Binding Energies of Several Adsorbates on Multiple Sites of Metal Surfaces von Praveen, C. S., Comas‐Vives, Aleix

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Redox dynamics and surface structures of an active palladium catalyst during methane oxidation von Yue, Shengnan, Praveen, C. S., Klyushin, Alexander, Fedorov, Alexey, Hashimoto, Masahiro, Li, Qian, Jones, Travis, Liu, Panpan, Yu, Wenqian, Willinger, Marc-Georg, Huang, Xing

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Decisive Role of Perimeter Sites in Silica-Supported Ag Nanoparticles in Selective Hydrogenation of CO2 to Methyl Formate in the Presence of Methanol von Corral-Pérez, Juan José, Bansode, Atul, Praveen, C. S, Kokalj, Anton, Reymond, Helena, Comas-Vives, Aleix, VandeVondele, Joost, Copéret, Christophe, von Rohr, Philipp Rudolf, Urakawa, Atsushi

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Strain in Silica-Supported Ga(III) Sites: Neither Too Much nor Too Little for Propane Dehydrogenation Catalytic Activity von Praveen, C. S, Borosy, A. P, Copéret, C, Comas-Vives, A

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Local descriptors-based machine learning model refined by cluster analysis for accurately predicting adsorption energies on bimetallic alloys von Usuga, A. F, Praveen, C. S, Comas-Vives, A

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Adsorption of alkali adatoms on graphene supported by the Au/Ni(111) surface von Praveen, C. S., Piccinin, Simone, Fabris, Stefano

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Role of Water, CO2, and Noninnocent Ligands in the CO2 Hydrogenation to Formate by an Ir(III) PNP Pincer Catalyst Evaluated by Static-DFT and ab Initio Molecular Dynamics under Rea... von Praveen, C. S, Comas-Vives, Aleix, Copéret, Christophe, VandeVondele, J

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Anisotropic Eliashberg function and electron-phonon coupling in doped graphene von Haberer, D., Petaccia, L., Fedorov, A. V., Praveen, C. S., Fabris, S., Piccinin, S., Vilkov, O., Vyalikh, D. V., Preobrajenski, A., Verbitskiy, N. I., Shiozawa, H., Fink, J., Knupfer, M., Büchner, B., Grüneis, A.

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Efficient gating of epitaxial boron nitride monolayers by substrate functionalization von Fedorov, A., Praveen, C. S., Verbitskiy, N. I., Haberer, D., Usachov, D., Vyalikh, D. V., Nefedov, A., Wöll, C., Petaccia, L., Piccinin, S., Sachdev, H., Knupfer, M., Büchner, B., Fabris, S., Grüneis, A.

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Activity Trends in the Propane Dehydrogenation Reaction Catalyzed by MIII Sites on an Amorphous SiO2 Model: A Theoretical Perspective von Praveen, C. S., Comas-Vives, A.

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Single step auto-igniting combustion technique grown CeO2 and Ni-doped CeO2 nanostructures for multifunctional applications von Alex, Javeesh, Rajkumar, S., PrincyMerlin, J., Aravind, Arun, Sajan, D., Praveen, C.S.

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B3LYP investigation of response properties of alkali halides on external static electric fields von Praveen, C.S., Kokalj, A., Valant, M.

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Polyaniline-wrapped MnMoO4 as an active catalyst for hydrogen production by electrochemical water splitting von Tamboli, Mohaseen S, Patil, Supriya A, Tamboli, Asiya M, Patil, Santosh S, Nguyen Tam Nguyen Truong, Lee, Kiyoung, Praveen, C S, Shrestha, Nabeen K, Park, Chinho, Kale, Bharat B

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BiVO3: A Bi-based material with promising uv-visible light absorption properties von Praveen, C S, Maschio, Lorenzo, Rérat, Michel, Timon, V, Valant, M

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Nanostructured N-doped orthorhombic Nb2O5 as an efficient stable photocatalyst for hydrogen generation under visible light von Kulkarni, Aniruddha K, Praveen, C S, Sethi, Yogesh A, Panmand, Rajendra P, Arbuj, Sudhir S, Naik, Sonali D, Ghule, Anil V, Kale, Bharat B

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Controlled thermodynamics for tunable electron doping of graphene on Ir(111) von Struzzi, C., Praveen, C. S., Scardamaglia, M., Verbitskiy, N. I., Fedorov, A. V., Weinl, M., Schreck, M., Grüneis, A., Piccinin, S., Fabris, S., Petaccia, L.

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Improving the optical and thermoelectric properties of Cs 2 InAgCl 6 with heavy substitutional doping: a DFT insight von Bhamu, K C, Haque, Enamul, Praveen, C S, Kumar, Nandha, Yumnam, G, Hossain, Md Anwar, Sharma, Gautam

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Polyaniline-wrapped MnMoO 4 as an active catalyst for hydrogen production by electrochemical water splitting von Tamboli, Mohaseen S, Patil, Supriya A, Tamboli, Asiya M, Patil, Santosh S, Truong, Nguyen Tam Nguyen, Lee, Kiyoung, Praveen, C S, Shrestha, Nabeen K, Park, Chinho, Kale, Bharat B

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Perforated N-doped monoclinic ZnWO4 nanorods for efficient photocatalytic hydrogen generation and RhB degradation under natural sunlight von Sethi, Yogesh A, Praveen, C S, Panmand, Rajendra P, Ambalkar, Anuradha, Kulkarni, Aniruddha K, Gosavi, Suresh W, Kulkarni, Milind V, Kale, Bharat B

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Decisive Role of Perimeter Sites in Silica-Supported Ag Nanoparticles in Selective Hydrogenation of CO 2 to Methyl Formate in the Presence of Methanol von Corral-Pérez, Juan José, Bansode, Atul, Praveen, C S, Kokalj, Anton, Reymond, Helena, Comas-Vives, Aleix, VandeVondele, Joost, Copéret, Christophe, von Rohr, Philipp Rudolf, Urakawa, Atsushi

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