Dario Alfè

发表

Ideal Solution Theory

Dario Alfè, 2007 .

PHYS 419-Melting of iron at Earth's core conditions from quantum Monte Carlo free energy calculations

Dario Alfè, 2009 .

Introductory remarks Michael Gillan

Bowler, Dario Alfè, 2010 .

IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads pdf

Ian T. Foster, Shantenu Jha, Yadu N. Babuji, 2020, ICPP.

Growth of dome-shaped carbon nanoislands on Ir(111): the intermediate between carbidic clusters and quasi-free-standing graphene.

Dario Alfè, Monica Pozzo, Paolo Lacovig, 2009, Physical review letters.

New avenues for quantum Monte Carlo Techniques.

Dario Alfè, M. J. Gillan, Neil Drummond, 2004 .

Comparison of polynomial approximations to speed up planewave-based quantum Monte Carlo calculations

Richard G. Hennig, Dario Alfè, C. J. Umrigar, 2013, J. Comput. Phys..

High-pressure phonon spectroscopies of oriented hcp iron.

Dario Alfè, H. Giefers, Gerhard Wortmann, 2004 .

Deformation and Rheology of Geological Materials to 5 GPa.

David P. Dobson, Ian G. Wood, Dario Alfè, 2004 .

Ab Initio Molcular Dynamics Study of the High-Temperature Elastic Constants of hcp-Iron at Inner-Core pressures.

Lidunka Vočadlo, Geoffrey D. Price, Dario Alfè, 2004 .

Properties and evolution of the Earth's core and geodynamo

Dario Alfè, Francis Nimmo, F. Nimmo, 2007 .

High‐precision calculation of Hartree‐Fock energy of crystals

Frederick R. Manby, Stefano de Gironcoli, Dario Alfè, 2008, J. Comput. Chem..

PHON: A program to calculate phonons using the small displacement method

Dario Alfè, D. Alfé, 2009, Comput. Phys. Commun..

First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects.

Alexandre Tkatchenko, Dario Alfè, A. Tkatchenko, 2012, Journal of chemical theory and computation.

Lattice electrical resistivity of magnetic bcc iron from first-principles calculations

Dario Alfè, Michael P. Desjarlais, Monica Pozzo, 2012 .

Development of an electron-temperature-dependent interatomic potential for molecular dynamics simulation of tungsten under electronic excitation

Dario Alfè, D. M. Duffy, D. Alfé, 2008 .

Possible thermal and chemical stabilization of body-centred-cubic iron in the Earth's core

Lidunka Vočadlo, Dario Alfè, M. J. Gillan, 2003, Nature.

Proton ordering in cubic ice and hexagonal ice; a potential new ice phase--XIc.

Dario Alfè, Angelos Michaelides, Ben Slater, 2011, Physical chemistry chemical physics : PCCP.

First principles calculations on the diffusivity and viscosity of liquid Fe–S at experimentally accessible conditions

Geoffrey D. Price, Lidunka Vočadlo, Dario Alfè, 2000 .

Stone-Wales defects in graphene and other planar sp(2)-bonded materials

Enge Wang, Dario Alfè, Angelos Michaelides, 2009 .

Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations.

Dario Alfè, Angelos Michaelides, Jie Ma, 2011, The Journal of chemical physics.

Thermal expansion of supported and freestanding graphene: lattice constant versus interatomic distance.

Dario Alfè, Monica Pozzo, Paolo Lacovig, 2011, Physical review letters.

Melting temperature of tungsten from two ab initio approaches

Dario Alfè, A. van de Walle, L. G. Wang, 2011 .

Ab initio melting curve of the fcc phase of aluminum

Lidunka Vočadlo, Dario Alfè, D. Alfé, 2002 .

Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems.

Alexandre Tkatchenko, Dario Alfè, Robert A DiStasio, 2014, The journal of physical chemistry letters.

Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal–Organic Frameworks

Berend Smit, Dario Alfè, Angelos Michaelides, 2017, The journal of physical chemistry. A.

Ab-initio simulations of magnetic iron sulphides

Stephen A. Wells, John P. Brodholt, Dario Alfè, 2005 .

On the room-temperature phase diagram of high pressure hydrogen: an ab initio molecular dynamics perspective and a diffusion Monte Carlo study.

Enge Wang, Dario Alfè, Xinguo Ren, 2014, The Journal of chemical physics.

Development of a machine learning potential for graphene

Gábor Csányi, Dario Alfè, Angelos Michaelides, 2017, 1710.04187.

The water-benzene interaction: insight from electronic structure theories.

Enge Wang, Dario Alfè, Angelos Michaelides, 2009, The Journal of chemical physics.