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Olivine‐Type MgMn0.5Zn0.5SiO4 Cathode for Mg‐Batteries: Experimental Studies and First Principles Calculations
Pérez‐Vicente, Carlos, Rubio, Saúl, Ruiz, Rafaela, Zuo, Wenhua, Liang, Ziteng, Yang, Yong, Ortiz, Gregorio F.
Published in Small (Weinheim an der Bergstrasse, Germany) (22.03.2023)
Published in Small (Weinheim an der Bergstrasse, Germany) (22.03.2023)
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Hydrogen evolution reaction in the hBNC/Janus MoSSe heterojunction: First-principles calculations
Tian, Lei, He, Chengyu, Peng, Min, Li, Xianrui
Published in International journal of hydrogen energy (22.03.2024)
Published in International journal of hydrogen energy (22.03.2024)
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Olivine‐Type MgMn 0.5 Zn 0.5 SiO 4 Cathode for Mg‐Batteries: Experimental Studies and First Principles Calculations
Pérez‐Vicente, Carlos, Rubio, Saúl, Ruiz, Rafaela, Zuo, Wenhua, Liang, Ziteng, Yang, Yong, Ortiz, Gregorio F.
Published in Small (Weinheim an der Bergstrasse, Germany) (01.03.2023)
Published in Small (Weinheim an der Bergstrasse, Germany) (01.03.2023)
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Atomic Description of the Interface between Silica and Alumina in Aluminosilicates through Dynamic Nuclear Polarization Surface-Enhanced NMR Spectroscopy and First-Principles Calculations
Valla, Maxence, Rossini, Aaron J, Caillot, Maxime, Chizallet, Céline, Raybaud, Pascal, Digne, Mathieu, Chaumonnot, Alexandra, Lesage, Anne, Emsley, Lyndon, van Bokhoven, Jeroen A, Copéret, Christophe
Published in Journal of the American Chemical Society (26.08.2015)
Published in Journal of the American Chemical Society (26.08.2015)
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Formation of Ag nanoparticles under electron beam irradiation: Atomistic origins from first‐principles calculations
Andrés, Juan, Gouveia, Amanda Fernandes, Gracia, Lourdes, Longo, Elson, Manzeppi Faccin, Giovani, da Silva, Edison Zacarias, Pereira, Douglas Henrique, San‐Miguel, Miguel Angel
Published in International journal of quantum chemistry (05.05.2018)
Published in International journal of quantum chemistry (05.05.2018)
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Olivine-Type MgMn0.5 Zn0.5 SiO4 Cathode for Mg-Batteries: Experimental Studies and First Principles Calculations
Pérez-Vicente, Carlos, Rubio, Saúl, Ruiz, Rafaela, Zuo, Wenhua, Liang, Ziteng, Yang, Yong, Ortiz, Gregorio F
Published in Small (Weinheim an der Bergstrasse, Germany) (01.03.2023)
Published in Small (Weinheim an der Bergstrasse, Germany) (01.03.2023)
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First-Principles Calculations of a New Semi-Conductive Carbon Allotrope Named ABF-Carbon
Oliveira, Felipe, Esteves, Pierre
Published in Journal of the Brazilian Chemical Society (01.04.2021)
Published in Journal of the Brazilian Chemical Society (01.04.2021)
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First-principles calculations to investigate structural, electronic, optical, and elastic properties of RbBaX (X= P, As, Sb, Bi) alloys for optoelectronic applications
Jamil, Aurwa, Dawood, Hafsa, Aslam, Rimsha, Ghodhbani, Refka, Hussien, Mohamed, Yaqoob, Umbreena, Rasul, Muhammad Nasir
Published in The Journal of physics and chemistry of solids (01.12.2025)
Published in The Journal of physics and chemistry of solids (01.12.2025)
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Ionic Charge Reduction and Atomic Partial Charges from First-Principles Calculations of 1,3-Dimethylimidazolium Chloride
Schmidt, Jochen, Krekeler, Christian, Dommert, Florian, Zhao, Yuanyuan, Berger, Robert, Site, Luigi Delle, Holm, Christian
Published in The journal of physical chemistry. B (13.05.2010)
Published in The journal of physical chemistry. B (13.05.2010)
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First-principles calculations to investigate structural, elastic, electronic, and optical properties of XSrCl3 (X = Li, Na)
Jehan, Aiman, Husain, Mudasser, Sfina, Nourreddine, Khan, Saima Naz, Rahman, Nasir, Tirth, Vineet, Khan, Rajwali, Sohail, Mohammad, Rached, Ahmed Azzouz, Khan, Aurangzeb
Published in Optik (Stuttgart) (01.09.2023)
Published in Optik (Stuttgart) (01.09.2023)
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