Orbital-free density functional theory for materials research WC Witt, BG Del Rio, JM Dieterich, EA Carter
Journal of Materials Research 33 (7), 777-795, 2018
161 2018 Longitudinal, transverse, and single-particle dynamics in liquid Zn: Ab initio study and theoretical analysis BG Del Rio, LE González
Physical Review B 95 (22), 224201, 2017
34 2017 An efficient deep learning scheme to predict the electronic structure of materials and molecules: The example of graphene-derived allotropes BG Del Rio, C Kuenneth, HD Tran, R Ramprasad
The Journal of Physical Chemistry A 124 (45), 9496-9502, 2020
25 2020 A deep learning framework to emulate density functional theory BG del Rio, B Phan, R Ramprasad
npj Computational Materials 9 (1), 158, 2023
23 2023 Globally-optimized local pseudopotentials for (orbital-free) density functional theory simulations of liquids and solids BG Del Rio, JM Dieterich, EA Carter
Journal of Chemical Theory and Computation 13 (8), 3684-3695, 2017
23 2017 Ab initio study of several static and dynamic properties of bulk liquid Ni near melting BG Del Rio, LE González, DJ González
The Journal of Chemical Physics 146 (3), 2017
22 2017 Orbital-free density functional theory simulation of collective dynamics coupling in liquid Sn BG Del Rio, M Chen, LE González, EA Carter
The Journal of Chemical Physics 149 (9), 2018
21 2018 First principles determination of static, dynamic and electronic properties of liquid Ti near melting BG Del Rio, O Rodriguez, LE González, DJ González
Computational Materials Science 139, 243-251, 2017
20 2017 Orbital free ab initio simulations of liquid alkaline earth metals: from pseudopotential construction to structural and dynamic properties BG del Rio, LE Gonzalez
Journal of Physics: Condensed Matter 26 (46), 465102, 2014
20 2014 Neutron Brillouin scattering and ab initio simulation study of the collective dynamics of liquid silver E Guarini, A De Francesco, U Bafile, A Laloni, BG del Rio, DJ González, ...
Physical Review B 102 (5), 054210, 2020
14 2020 An ab initio study of the structure and atomic transport in bulk liquid Ag and its liquid-vapor interface BG del Rio, DJ González, LE González
Physics of Fluids 28 (10), 2016
14 2016 Structure and dynamics of the liquid 3d transition metals near melting. An ab initio study BG Del Rio, C Pascual, LE González, DJ González
Journal of Physics: Condensed Matter 32 (21), 214005, 2020
13 2020 Vapor-phase infiltration of polymer of intrinsic microporosity 1 (PIM-1) with trimethylaluminum (TMA) AND Water: A combined computational and experimental study Y Liu, EK McGuinness, BC Jean, Y Li, Y Ren, BG Rio, RP Lively, ...
The Journal of Physical Chemistry B 126 (31), 5920-5930, 2022
12 2022 First principles determination of some static and dynamic properties of the liquid 3 BG Del Rio, C Pascual, O Rodriguez, LE González, DJ González
arXiv preprint arXiv:2005.12691, 2020
6 2020 First principles study of liquid uranium at temperatures up to 2050 K BG Del Rio, LE González, DJ González
Journal of Physics: Condensed Matter 32 (30), 304001, 2020
5 2020 Deuterium addition to liquid Li–Sn alloys: implications for plasma-facing applications BG Del Rio, GS Gautam, EA Carter
Nuclear Fusion 60 (1), 016025, 2019
5 2019 Dynamic Properties of Liquid Metals and their Free Surface with First Principles Molecular Dynamics. LEG Tesedo
Universidad de Valladolid, 2017
5 2017 Depth-dependent dynamics of liquid metal surfaces with first principles simulations BG del Rio, LE González
Acta Materialia 198, 281-289, 2020
4 2020 Orbital-free ab initio molecular dynamics study of the static structure and dynamic properties of the free liquid surface of Sn BG del Rio, LE González
EPJ Web of Conferences 151, 03003, 2017
4 2017 Local order and dynamic properties of liquid Agx-Sn1− x alloys by ab initio molecular dynamics BG del Rio, L Calderin, LE González, DJ González
Journal of Non-Crystalline Solids 473, 179-187, 2017
3 2017