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Yin, Wen-Jin, Wen, Bo, Ge, Qingxia, Li, Xi-Bo, Teobaldi, Gilberto ORCID: 0000-0001-6068-6786 and Liu, Li-Min (2020) Activity and selectivity of CO2 photoreduction on catalytic materials. Dalton Transactions: an international journal of inorganic chemistry, 49 (37). pp. 12918-12928.

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Al Ma’Mari, Fatma, Moorsom, Timothy, Teobaldi, Gilberto ORCID: 0000-0001-6068-6786, Deacon, William, Prokscha, Thomas, Luetkens, Hubertus, Lee, Steve, Sterbinsky, George, Arena, Dario, MacLaren, Donald A et al (show 6 more authors) , Flokstra, Machiel, Ali, Mannan, Wheeler, May, Burnell, Gavin, Hickey, Bryan J and Cespedes, Oscar (2015) Beating the Stoner Criterion Using Molecular Interfaces. Nature, 524 (7563). pp. 69-73.

Yu, Guang-Qiang, Huang, Bo-Ying, Chen, Si-Ming, Liao, Jia-Wei, Yin, Wen-Jin, Teobaldi, Gilberto ORCID: 0000-0001-6068-6786 and Li, Xi-Bo (2021) The Combined Role of Faceting and Heteroatom Doping for Hydrogen Evolution on a WC Electrocatalyst in Aqueous Solution: A Density Functional Theory Study. JOURNAL OF PHYSICAL CHEMISTRY C, 125 (8). pp. 4602-4613.

Mándi, Gábor, Teobaldi, Gilberto ORCID: 0000-0001-6068-6786 and Palotás, Krisztián (2014) Contrast stability and ‘stripe’ formation in scanning tunnelling microscopy imaging of highly oriented pyrolytic graphite: the role of STM-tip orientations. Journal of Physics: Condensed Matter, 26 (48). p. 485007.

Martín Olivera, L (2018) Density Functional Theory screening of molecular strategies for emergent magnetism at Copper interfaces. PhD thesis, University of Liverpool.

Koch, Stephan L, Morgan, Benjamin J, Passerini, Stefano and Teobaldi, Gilberto ORCID: 0000-0001-6068-6786 (2015) Density functional theory screening of gas-treatment strategies for stabilization of high energy-density lithium metal anodes. JOURNAL OF POWER SOURCES, 296. pp. 150-161.

Yin, Wenjin, Wen, Bo, Ge, Qingxia, Wei, Xiaolin, Teobaldi, Gilberto ORCID: 0000-0001-6068-6786 and Liu, Limin (2020) Effect of crystal field on the formation and diffusion of oxygen vacancy at anatase (101) surface and sub-surface. PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL, 30 (1). pp. 128-133.

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Alotibi, Satam, Hickey, Bryan J, Teobaldi, Gilberto ORCID: 0000-0001-6068-6786, Ali, Mannan, Barker, Joseph, Poli, Emiliano, O'Regan, David D, Ramasse, Quentin, Burnell, Gavin, Patchett, James et al (show 4 more authors) , Ciccarelli, Chiara, Alyami, Mohammed, Moorsom, Timothy and Cespedes, Oscar (2021) Enhanced Spin-Orbit Coupling in Heavy Metals via Molecular Coupling. ACS APPLIED MATERIALS & INTERFACES, 13 (4). pp. 5228-5234.

Moynihan, Glenn, Teobaldi, Gilberto ORCID: 0000-0001-6068-6786 and O'Regan, David D (2016) Inapplicability of exact constraints and a minimal two-parameter generalization to the DFT plus <i>U</i> based correction of self-interaction error. PHYSICAL REVIEW B, 94 (22). 220104-.

Mensa, Stefano ORCID: 0000-0002-0938-144X (2019) Modelling and theory of polaron trapping in glucose based bio-insulators: the cyclodextrin case. PhD thesis, University of Liverpool.

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Prentice, Joseph CA, Aarons, Jolyon, Womack, James C, Allen, Alice EA, Andrinopoulos, Lampros, Anton, Lucian, Bell, Robert A, Bhandari, Arihant, Bramley, Gabriel A, Charlton, Robert J et al (show 26 more authors) , Clements, Rebecca J, Cole, Daniel J, Constantinescu, Gabriel, Corsetti, Fabiano, Dubois, Simon M-M, Duff, Kevin KB, Escartn, Jose Mara, Greco, Andrea, Hill, Quintin, Lee, Louis P, Linscott, Edward, O'Regan, David D, Phipps, Maximillian JS, Ratcliff, Laura E, Serrano, Alvaro Ruiz, Tait, Edward W, Teobaldi, Gilberto ORCID: 0000-0001-6068-6786, Vitale, Valerio, Yeung, Nelson, Zuehlsdorff, Tim J, Dziedzic, Jacek, Haynes, Peter D, Hine, Nicholas DM, Mostofi, Arash A, Payne, Mike C and Skylaris, Chris-Kriton (2020) The ONETEP linear-scaling density functional theory program. JOURNAL OF CHEMICAL PHYSICS, 152 (17). 174111-.

O'Regan, David D and Teobaldi, Gilberto ORCID: 0000-0001-6068-6786 (2016) Optimization of constrained density functional theory. PHYSICAL REVIEW B, 94 (3). 035159-.

Poli, Emiliano, Elliott, Joshua and Teobaldi, Gilberto ORCID: 0000-0001-6068-6786 (2016) Potential of imogolite nanotubes as (co-)photocatalyst: A linear-scaling density functional theory study. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 251.

Wu, Tzu-Ho, Scivetti, Ivan, Chen, Jia-Cing, Wang, Jeng-An, Teobaldi, Gilberto ORCID: 0000-0001-6068-6786, Hu, Chi-Chang and Hardwick, Laurence J ORCID: 0000-0001-8796-685X (2020) Quantitative Resolution of Complex Stoichiometric Changes during Electrochemical Cycling by Density Functional Theory-Assisted Electrochemical Quartz Crystal Microbalance. ACS Applied Energy Materials, 3 (4). pp. 3347-3357.

Yin, Wen-Jin, Tan, Hua-Jian, Ding, Pei-Jia, Wen, Bo, Li, Xi-Bo, Teobaldi, Gilberto ORCID: 0000-0001-6068-6786 and Liu, Li-Min (2021) Recent advances in low-dimensional Janus materials: theoretical and simulation perspectives. MATERIALS ADVANCES, 2 (23). pp. 7543-7558.

Poli, Emiliano, Elliott, Joshua D, Chulkov, Sergey K, Watkins, Matthew B and Teobaldi, Gilberto ORCID: 0000-0001-6068-6786 (2019) The Role of Cation-Vacancies for the Electronic and Optical Properties of Aluminosilicate Imogolite Nanotubes: A Non-local, Linear-Response TDDFT Study. FRONTIERS IN CHEMISTRY, 7 (APR). 210-.

Martin-Olivera, Lorena, Shchukin, Dmitry G ORCID: 0000-0002-2936-804X and Teobaldi, Gilberto ORCID: 0000-0001-6068-6786 (2017) Role of Metal Lattice Expansion and Molecular π-Conjugation for the Magnetic Hardening at Cu-Organics Interfaces. JOURNAL OF PHYSICAL CHEMISTRY C, 121 (42). pp. 23777-23787.

Jakoobi, M (2018) Selective insertion of iridium into the coordinated arene ring in eta-4-arene complexes. PhD thesis, University of Liverpool.

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Monet, Geoffrey, Paineau, Erwan, Chai, Ziwei, Amara, Mohamed S, Orecchini, Andrea, Jimenéz-Ruiz, Mónica, Ruiz-Caridad, Alicia, Fine, Lucas, Rouzière, Stéphan, Liu, Li-Min et al (show 3 more authors) , Teobaldi, Gilberto ORCID: 0000-0001-6068-6786, Rols, Stéphane and Launois, Pascale (2020) Solid wetting-layers in inorganic nano-reactors: the water in imogolite nanotube case. Nanoscale Advances, 2 (5). pp. 1869-1877.

Monet, Geoffrey, Amara, Mohamed S, Rouziere, Stephan, Paineau, Erwan, Chai, Ziwei, Elliott, Joshua D, Poli, Emiliano, Liu, Li-Min, Teobaldi, Gilberto ORCID: 0000-0001-6068-6786 and Launois, Pascale (2018) Structural resolution of inorganic nanotubes with complex stoichiometry. NATURE COMMUNICATIONS, 9 (1). 2033-.

Monet, Geoffrey, Amara, Mohamed S, Rouziere, Stephan, Paineau, Erwan, Chai, Ziwei, Elliott, Joshua D, Poli, Emiliano, Liu, Li-Min, Teobaldi, Gilberto ORCID: 0000-0001-6068-6786 and Launois, Pascale (2018) Structural resolution of inorganic nanotubes with complex stoichiometry. NATURE COMMUNICATIONS, 9.

Scivetti, Ivan and Teobaldi, Gilberto ORCID: 0000-0001-6068-6786 (2015) (Sub)surface-Promoted Disproportionation and Absolute Band Alignment in High-Power LiMn₂O₄ Cathodes. JOURNAL OF PHYSICAL CHEMISTRY C, 119 (37). pp. 21358-21368.

Turban, David HP, Teobaldi, Gilberto ORCID: 0000-0001-6068-6786, O'Regan, David D and Hine, Nicholas DM (2016) Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT. PHYSICAL REVIEW B, 93 (16). 165102-.

Poli, Emiliano, Elliott, Joshua D, Chai, Ziwei and Teobaldi, Gilberto ORCID: 0000-0001-6068-6786 (2020) Termination Effects in Aluminosilicate and Aluminogermanate Imogolite Nanotubes: A Density Functional Theory Study. CRYSTALS, 10 (11). p. 1051.

Zhu, Ya-Nan, Teobaldi, Gilberto ORCID: 0000-0001-6068-6786 and Liu, Li-Min (2020) Water-Hydrogen-Polaron Coupling at Anatase TiO₂(101) Surfaces: A Hybrid Density Functional Theory Study. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11 (11). pp. 4317-4325.

Mandi, Gabor, Teobaldi, Gilberto ORCID: 0000-0001-6068-6786 and Palotas, Krisztian (2015) What is the orientation of the tip in a scanning tunneling microscope? PROGRESS IN SURFACE SCIENCE, 90 (2). pp. 223-238.

Etxebarria, Ane, Koch, Stephan L, Bondarchuk, Oleksandr, Passerini, Stefano, Teobaldi, Gilberto ORCID: 0000-0001-6068-6786 and Muñoz‐Márquez, Miguel Ángel (2020) Work Function Evolution in Li Anode Processing. Advanced Energy Materials, 10 (24). p. 2000520.

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Moorsom, Timothy, Alghamdi, Shoug, Stansill, Sean, Poli, Emiliano, Teobaldi, Gilberto ORCID: 0000-0001-6068-6786, Beg, Marijan, Fangohr, Hans, Rogers, Matt, Aslam, Zabeada, Ali, Mannan et al (show 2 more authors) , Hickey, BJ and Cespedes, Oscar (2020) π-anisotropy: A nanocarbon route to hard magnetism. PHYSICAL REVIEW B, 101 (6). 060408-.

Tang, Zhen-Kun, Xue, Yu-Feng, Teobaldi, Gilberto ORCID: 0000-0001-6068-6786 and Liu, Li-Min (2020) The oxygen vacancy in Li-ion battery cathode materials. Nanoscale Horizons, 5 (11). pp. 1453-1466.

Moynihan, Glenn, Teobaldi, Gilberto ORCID: 0000-0001-6068-6786 and O'Regan, David D (2017) A self-consistent ground-state formulation of the first-principles Hubbard U parameter validated on one-electron self-interaction error.

Yin, Wen-Jin, Zeng, Xiao-Long, Wen, Bo, Ge, Qing-Xia, Xu, Ying, Teobaldi, Gilberto ORCID: 0000-0001-6068-6786 and Liu, Li-Min (2021) The unique carrier mobility of Janus MoSSe/GaN heterostructures. FRONTIERS OF PHYSICS, 16 (3).

Yin, Wen-Jin, Liu, Yu, Wen, Bo, Li, Xi-Bo, Chai, Yi-Feng, Wei, Xiao-Lin, Ma, Shangyi and Teobaldi, Gilberto ORCID: 0000-0001-6068-6786 (2021) The unique carrier mobility of monolayer Janus MoSSe nanoribbons: a first-principles study. Dalton transactions (Cambridge, England : 2003), 50 (29). pp. 10252-10260.