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Anharmonic and quantum effects in Pm3̄ AlM(M = Hf, Zr)H6 under high pressure: A first-principles study
Hou, Pugeng, Ma, Yao, Pang, Mi, Cai, Yongmao, Shen, Yuhua, Xie, Hui, Tian, Fubo
Published in The Journal of chemical physics (14.07.2024)
Published in The Journal of chemical physics (14.07.2024)
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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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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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First-principles investigation of aluminum intercalation and diffusion in TiO2 materials: Anatase versus rutile
Tang, Weiqiang, Xuan, Jin, Wang, Huizhi, Zhao, Shuangliang, Liu, Honglai
Published in Journal of power sources (30.04.2018)
Published in Journal of power sources (30.04.2018)
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A First-Principles Investigation of the Driving Forces Defining the Selectivity of TiO2 Atomic Layer Deposition
Kaneda, Yukio, Nye, Rachel A., Marques, Esteban A., Armini, Silvia, Delabie, Annelies, van Setten, Michiel J., Pourtois, Geoffrey
Published in Journal of physical chemistry. C (01.06.2023)
Published in Journal of physical chemistry. C (01.06.2023)
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Kinetic investigation of hydrogen diffusion and trapping in non-metallic inclusions/iron phase interfaces: A first-principles calculation
Ning, Yuanxing, Wang, Yan, Yang, Peixun, Li, Yuxing, Liu, Cuiwei, Wang, Cailin
Published in International journal of hydrogen energy (09.09.2025)
Published in International journal of hydrogen energy (09.09.2025)
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Interaction of C60 with Water: First-Principles Modeling and Environmental Implications
Choi, Ji Il, Snow, Samuel D, Kim, Jae-Hong, Jang, Seung Soon
Published in Environmental science & technology (03.02.2015)
Published in Environmental science & technology (03.02.2015)
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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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Stabilization and electronic topological transition of hydrogen-rich metal Li5MoH11 under high pressures from first-principles predictions
Tsuppayakorn-aek, Prutthipong, Sukmas, Wiwittawin, Ahuja, Rajeev, Luo, Wei, Bovornratanaraks, Thiti
Published in Scientific reports (18.02.2021)
Published in Scientific reports (18.02.2021)
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First-Principles Studies of the Lithiation and Delithiation Paths in Si Anodes in Li-Ion Batteries
Chan, Kwai S, Liang, Wu-Wei, Chan, Candace K
Published in Journal of physical chemistry. C (19.09.2019)
Published in Journal of physical chemistry. C (19.09.2019)
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First-principles electronic structure calculations for the whole spinel oxide solid solution range MnxCo3-xO4 (0 ≤ x ≤ 3) and their comparison with experimental data
Arras, Rémi, Ly Le, Thi, Guillemet-Fritsch, Sophie, Dufour, Pascal, Tenailleau, Christophe
Published in Physical chemistry chemical physics : PCCP (07.10.2016)
Published in Physical chemistry chemical physics : PCCP (07.10.2016)
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