DA
D. Alfè
cond-mat.mtrl-sciphysics.chem-phphysics.comp-phcond-mat.str-elphysics.geo-phEarth Sciencescond-mat.othercond-mat.stat-mechGeophysics and Seismologyquant-ph
On Valency
published · living versionsW_2btna8by·v1 · currentpublished
Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO
with M. Alfredsson, J. Brodholt, M. J. Gillan M. D. Towler, R. J. Needs
1 version
W_q9crwy6f·v1published
W_vvgw9wqb·v1published
W_hajxa952·v1published
W_ddgtjprq·v1published
W_qvnc2s4k·v1published
W_aj8e2h8a·v1published
Preprints & journals
155 papers in the corpus · 1996–2026Atomically precise graphene-supported Pt12 clusters: an experimental and theoretical NEXAFS study.42905424 · Fonda, Nicolas, Fronzoni, Giovanna, Toffoli, Daniele et al.2026 · 0 citationsPhysical chemistry chemical physics : PCCP. 2026
Improving the accuracy of fixed-node diffusion Monte Carlo for non-covalent interactions.42770746 · Nakano, Kousuke, Shi, Benjamin X, Alfè, Dario et al.2026 · 0 citationsThe Journal of chemical physics. 2026;165(12)
Toward viable H2 storage in Ca decorated low-dimensional materials with insights from reference quantum Monte Carlo.42555381 · Al-Hamdani, Yasmine S, Alfè, Dario, Zen, Andrea2026 · 0 citationsThe Journal of chemical physics. 2026;165(5)
Ab initio High-Pressure Phase Diagrams of Al-Mg Alloys in the Low Solute Concentration Limit2608.02225v1 · Shambhu Bhandari Sharma, Shailesh Mehta, Dario Alfe2026 · 0 citationsarXiv
Pentagonal PdTe2 Monolayer for Sustainable Solar-driven Hydrogen Production2603.28726v2 · Narender Kumar, Shambhu Bhandari, Dario Alfe et al.2026 · 1 citationApplied Surface Science 744 (2026) 167411
Author Correction: Constraining Earth's core composition from inner core nucleation.41285773 · Wilson, Alfred J, Davies, Christopher J, Walker, Andrew M et al.2025 · 0 citationsNature communications. 2025;16(1):10318
Correction: The effect of compositional fluctuations in a liquid Fe-O alloy on the nucleation of Earth's inner core.41006586 · Wilson, Alfred J, Pozzo, Monica, Davies, Christopher J et al.2025 · 0 citationsScientific reports. 2025;15(1):33313
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer.40919967 · Della Pia, Flaviano, Shi, Benjamin X, Al-Hamdani, Yasmine S et al.2025 · 9 citationsThe Journal of chemical physics. 2025;163(10)
Constraining Earth's core composition from inner core nucleation.40908284 · Wilson, Alfred J, Davies, Christopher J, Walker, Andrew M et al.2026 · 3 citationsNature communications. 2025;16(1):7685
Interaction strength of carbon dioxide on graphene from periodic quantum diffusion Monte Carlo.40827664 · Della Pia, Flaviano, Kler-Young, Giaan, Zen, Andrea et al.2025 · 2 citationsThe Journal of chemical physics. 2025;163(7)
The effect of compositional fluctuations in a liquid Fe-O alloy on the nucleation of Earth's inner core.40594567 · Wilson, Alfred J, Pozzo, Monica, Davies, Christopher J et al.2025 · 0 citationsScientific reports. 2025;15(1):20386
Limitations in Determining Oxidation States in Condensed Matter at the Subnanometric Scale.40513099 · Perco, Deborah, Pozzo, Monica, Berti, Andrea et al.2025 · 9 citationsJournal of the American Chemical Society. 2025;147(25):21501-21511
Accurate and efficient machine learning interatomic potentials for finite temperature modelling of molecular crystals.40417296 · Della Pia, Flaviano, Shi, Benjamin X, Kapil, Venkat et al.2026 · 15 citationsChemical science. 2025;16(25):11419-11433
Ab initio phase diagrams of binary alloys in the low solute concentration limit.40337946 · Sharma, Shambhu Bhandari, Mehta, Shailesh, Alfè, Dario2025 · 0 citationsThe Journal of chemical physics. 2025;162(18)
Basis Set Incompleteness Errors in Fixed-Node Diffusion Monte Carlo Calculations on Noncovalent Interactions.40306900 · Nakano, Kousuke, Shi, Benjamin X, Alfè, Dario et al.2026 · 11 citationsJournal of chemical theory and computation. 2025;21(9):4426-4434
Systematic discrepancies between reference methods for noncovalent interactions within the S66 dataset.40202142 · Shi, Benjamin X, Della Pia, Flaviano, Al-Hamdani, Yasmine S et al.2025 · 13 citationsThe Journal of chemical physics. 2025;162(14)
A brief introduction to the diffusion Monte Carlo method and the fixed-node approximation.39786903 · Annarelli, Alfonso, Alfè, Dario, Zen, Andrea2025 · 9 citationsThe Journal of chemical physics. 2024;161(24)
On the increase of the melting temperature of water confined in one-dimensional nano-cavities.39655676 · Della Pia, Flaviano, Zen, Andrea, Kapil, Venkat et al.2024 · 5 citationsThe Journal of chemical physics. 2024;161(22)
The formation and evolution of Earth’s inner core.x58q51 · Alfred Wilson, Chris Davies, Andrew Walker et al.2024 · 0 citationsEarthArXiv
Signature of low-dimensional quasi-F centers in zirconium-rich electrides.38747524 · Thapa, Dinesh, Sharma, Shambhu Bhandari, Alfè, Dario et al.2024 · 7 citationsMaterials horizons. 2024;11(15):3613-3622
How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?39121404 · Della Pia, Flaviano, Zen, Andrea, Alfè, Dario et al.2024 · 36 citationsPhysical review letters. 2024;133(4):046401
Cooperative CO capture via oxalate formation on metal-decorated graphene2406.03795v1 · Inioluwa Christianah Popoola, Benjamin Xu Shi, Fabian Berger et al.2024 · 1 citationPhys. Rev. Materials 9, 015401 (2025)
Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons.38788330 · Nakano, Kousuke, Sorella, Sandro, Alfè, Dario et al.2024 · 6 citationsJournal of chemical theory and computation. 2024;20(11):4591-4604
Unraveling H2 chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo.38018756 · Al-Hamdani, Yasmine S, Zen, Andrea, Alfè, Dario2023 · 16 citationsThe Journal of chemical physics. 2023;159(20)
Interfacial two-dimensional oxide enhances photocatalytic activity of graphene/titania via electronic structure modification2305.06708v1 · Dario De Angelis, Francesco Presel, Naila Jabeen et al.2023 · 10 citationsCarbon, 157 (2020) 350-357
Influence of oxygen on electronic correlation and transport in iron in the outer Earth's core2304.13962v1 · German G. Blesio, Leonid V. Pourovskii, Markus Aichhorn et al.2023 · 4 citationsarXiv
Examining the power supplied to Earth's dynamo by magnesium precipitation and radiogenic heat productionx5bt0s · Alfred Wilson, Monica Pozzo, Chris Davies et al.2023 · 4 citationsEarthArXiv
Can homogeneous nucleation resolve the inner core nucleation paradox?x50m2c · Alfred Wilson, Dario Alfè, Andrew Walker et al.2023 · 2 citationsEarthArXiv
DMC-ICE13: Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory.36208996 · Della Pia, Flaviano, Zen, Andrea, Alfè, Dario et al.2022 · 38 citationsThe Journal of chemical physics. 2022;157(13):134701
Mechanisms of adsorbing hydrogen gas on metal decorated graphene2208.11022v1 · Yasmine S. Al-Hamdani, Andrea Zen, Angelos Michaelides et al.2022 · 37 citationsPhys. Rev. Materials 7, 035402 (2023)
Beyond GGA total energies for solids and surfaces.35933211 · Zen, Andrea, Grüneis, Andreas, Alfè, Dario et al.2022 · 2 citationsThe Journal of chemical physics. 2022;157(5):050401
Powering Earth’s ancient dynamo with silicon precipitationx5h34m · Alfred Wilson, Monica Pozzo, Dario Alfè et al.2022 · 15 citationsEarthArXiv
Enhancing the Accuracy of Ab Initio Molecular Dynamics by Fine Tuning of Effective Two-Body Interactions: Acetonitrile as a Test Case.34843249 · Barbosa, Nuno, Pagliai, Marco, Sinha, Sourab et al.2021 · 13 citationsThe journal of physical chemistry. A. 2021;125(48):10475-10484
Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease.35223088 · Wan, Shunzhou, Bhati, Agastya P, Wade, Alexander D et al.2025 · 14 citationsMolecular systems design & engineering. 2022;7(2):123-131
Melting line of calcium characterized by in situ LH-DAC XRD and first-principles calculations.34294781 · Anzellini, Simone, Alfé, Dario, Pozzo, Monica et al.2021 · 10 citationsScientific reports. 2021;11(1):15025
Probing the nucleation of iron in Earth’s core using MD simulations of supercooled liquidsx5g89x · Alfred Wilson, Andrew Walker, Dario Alfè et al.2021 · 0 citationsEarthArXiv
Atomic Undercoordination in Ag Islands on Ru(0001) Grown via Size-Selected Cluster Deposition: An Experimental and Theoretical High-Resolution Core-Level Photoemission Study.34276855 · Sbuelz, Luca, Loi, Federico, Pozzo, Monica et al.2021 · 9 citationsThe journal of physical chemistry. C, Nanomaterials and interfaces. 2021;125(17):9556-9563
Pandemic Drugs at Pandemic Speed: Infrastructure for Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers2103.02843v2 · Agastya P. Bhati, Shunzhou Wan, Dario Alfe et al.2021 · 38 citationsInterface Focus. 2021. 11 (6): 20210018
Correction: Unusual reversibility in molecular break-up of PAHs: the case of pentacene dehydrogenation on Ir(111).35381994 · Curcio, Davide, Sierda, Emil, Pozzo, Monica et al.2022 · 0 citationsChemical science. 2021;12(2):813
Structure of graphene and a surface carbide grown on the (0001) surface of rhenium2011.09171v1 · Estelle Mazaleyrat, Monica Pozzo, Dario Alfe et al.2020 · 0 citationsPhys. Rev. Materials 4, 124002 (2020)
Scalable HPC and AI Infrastructure for COVID-19 Therapeutics2010.10517v1 · Hyungro Lee, Andre Merzky, Li Tan et al.2020 · 6 citationsarXiv
IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads2010.06574v1 · Aymen Al Saadi, Dario Alfe, Yadu Babuji et al.2020 · 35 citationsarXiv
Electronic correlations and transport in iron at Earth's core conditions.32796852 · Pourovskii, L V, Mravlje, J, Pozzo, M et al.2021 · 40 citationsNature communications. 2020;11(1):4105
Structural relaxation and low energy properties of Twisted Bilayer Graphene2004.14323v1 · G. Cantele, D. Alfe, F. Conte et al.2020 · 77 citationsPhys. Rev. Research 2, 043127 (2020)
Interaction between water and carbon nanostructures: How good are current density functional approximations?31675894 · Brandenburg, Jan Gerit, Zen, Andrea, Alfè, Dario et al.2019 · 67 citationsThe Journal of chemical physics. 2019;151(16):164702
Translucency of Graphene to van der Waals Forces Applies to Atoms/Molecules with Different Polar Character.31589408 · Presel, Francesco, Gijón, Alfonso, Hernández, Eduardo R et al.2020 · 13 citationsACS nano. 2019;13(10):12230-12241
A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias.31594339 · Zen, Andrea, Brandenburg, Jan Gerit, Michaelides, Angelos et al.2019 · 49 citationsThe Journal of chemical physics. 2019;151(13):134105
The crucial role of atomic corrugation on the flat bands and energy gaps of twisted bilayer graphene at the "magic angle" 1902.02690v2 · Procolo Lucignano, Dario Alfe, Vittorio Cataudella et al.2019 · 174 citationsPhys. Rev. B 99, 195419 (2019)
Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods.30615460 · Brandenburg, Jan Gerit, Zen, Andrea, Fitzner, Martin et al.2019 · 137 citationsThe journal of physical chemistry letters. 2019;10(3):358-368
Fast and accurate quantum Monte Carlo for molecular crystals.29432177 · Zen, Andrea, Brandenburg, Jan Gerit, Klimeš, Jiří et al.2018 · 99 citationsProceedings of the National Academy of Sciences of the United States of America. 2018;115(8):1724-1729
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