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Orbital-free density functional theory for materials research

Journal of materials research, 2018-04, Vol.33 (7), p.777-795

2018

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Ab initio study of longitudinal and transverse dynamics, including fast sound, in molten UO2 and liquid Li–Pb alloys

The Journal of chemical physics, 2023-12, Vol.159 (23)

2023

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Vapor-Phase Infiltration of Polymer of Intrinsic Microporosity 1 (PIM-1) with Trimethylaluminum (TMA) and Water: A Combined Computational and Experimental Study

The journal of physical chemistry. B, 2022-08, Vol.126 (31), p.5920-5930

2022

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A deep learning framework to emulate density functional theory

npj computational materials, 2023-08, Vol.9 (1), p.158-9, Article 158

2023

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Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids

Journal of chemical theory and computation, 2017-08, Vol.13 (8), p.3684-3695

2017

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Orbital free ab initio simulations of liquid alkaline earth metals: from pseudopotential construction to structural and dynamic properties

Journal of physics. Condensed matter, 2014-11, Vol.26 (46), p.465102-465102

2014

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Exploring Challenging Properties of Liquid Metallic Systems through Machine Learning: Liquid La and Li 4 Pb Systems

Journal of chemical theory and computation, 2024-04, Vol.20 (8), p.3285-3297

2024

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Exploring Challenging Properties of Liquid Metallic Systems through Machine Learning: Liquid La and Li4Pb Systems

Journal of chemical theory and computation, 2024-04, Vol.20 (8), p.3285-3297

2024

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An Efficient Deep Learning Scheme To Predict the Electronic Structure of Materials and Molecules: The Example of Graphene-Derived Allotropes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-11, Vol.124 (45), p.9496-9502

2020

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Orbital-free density functional theory simulation of collective dynamics coupling in liquid Sn

The Journal of chemical physics, 2018-09, Vol.149 (9), p.094504-094504

2018

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Structure and dynamics of the liquid 3d transition metals near melting. An ab initio study

Journal of physics. Condensed matter, 2020-05, Vol.32 (21), p.214005-214005

2020

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First principles study of liquid uranium at temperatures up to 2050 K

Journal of physics. Condensed matter, 2020-07, Vol.32 (30), p.304001-304001

2020

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Properties of bulk liquid Pd and Pt and their free liquid surface studied with first principles techniques

Modelling and simulation in materials science and engineering, 2020-06, Vol.28 (4), p.45002

2020

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An ab initio study of the structure and atomic transport in bulk liquid Ag and its liquid-vapor interface

Physics of fluids (1994), 2016-10, Vol.28 (10)

2016

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Neutron Brillouin scattering and ab initio simulation study of the collective dynamics of liquid silver

Physical review. B, 2020-08, Vol.102 (5), p.1, Article 054210

2020

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Properties of fusion-relevant liquid Li-Sn alloys: An ab initio molecular-dynamics study

Nuclear materials and energy, 2019-01, Vol.18, p.326-330

2019

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Depth-dependent dynamics of liquid metal surfaces with first principles simulations

Acta materialia, 2020-10, Vol.198, p.281-289

2020

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Deuterium addition to liquid Li–Sn alloys: implications for plasma-facing applications

Nuclear fusion, 2020-01, Vol.60 (1), p.16025

2020

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Hydrothermal treatment of avocado peel waste for the simultaneous recovery of oligosaccharides and antioxidant phenolics

Bioresource technology, 2021-12, Vol.342, p.125981-125981, Article 125981

2021

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Potential and prospects for utilization of avocado by-products in integrated biorefineries

Bioresource technology, 2022-11, Vol.364, p.128034-128034, Article 128034

2022

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Current breakthroughs in the hardwood biorefineries: Hydrothermal processing for the co-production of xylooligosaccharides and bioethanol

Bioresource technology, 2022-01, Vol.343, p.126100-126100, Article 126100

2022

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Microwave hydrothermal processing of the invasive macroalgae Sargassum muticum within a green biorefinery scheme

Bioresource technology, 2021-11, Vol.340, p.125733-125733, Article 125733

2021

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Valorization of Avocado Seed Wastes for Antioxidant Phenolics and Carbohydrates Recovery Using Deep Eutectic Solvents (DES)

Antioxidants, 2023-05, Vol.12 (6), p.1156

2023

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Recent advances in biorefineries based on lignin extraction using deep eutectic solvents: A review

Bioresource technology, 2023-11, Vol.388, p.129744, Article 129744

2023

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Fast-growing Paulownia wood fractionation by microwave-assisted hydrothermal treatment: A kinetic assessment

Bioresource technology, 2021-10, Vol.338, p.125535-125535, Article 125535

2021

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Orbital-free density functional theory for materials research

Ab initio study of longitudinal and transverse dynamics, including fast sound, in molten UO2 and liquid Li–Pb alloys

Vapor-Phase Infiltration of Polymer of Intrinsic Microporosity 1 (PIM-1) with Trimethylaluminum (TMA) and Water: A Combined Computational and Experimental Study

A deep learning framework to emulate density functional theory

Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids

Orbital free ab initio simulations of liquid alkaline earth metals: from pseudopotential construction to structural and dynamic properties

Exploring Challenging Properties of Liquid Metallic Systems through Machine Learning: Liquid La and Li 4 Pb Systems

Exploring Challenging Properties of Liquid Metallic Systems through Machine Learning: Liquid La and Li4Pb Systems

An Efficient Deep Learning Scheme To Predict the Electronic Structure of Materials and Molecules: The Example of Graphene-Derived Allotropes

Orbital-free density functional theory simulation of collective dynamics coupling in liquid Sn

Structure and dynamics of the liquid 3d transition metals near melting. An ab initio study

First principles study of liquid uranium at temperatures up to 2050 K

Properties of bulk liquid Pd and Pt and their free liquid surface studied with first principles techniques

An ab initio study of the structure and atomic transport in bulk liquid Ag and its liquid-vapor interface

Neutron Brillouin scattering and ab initio simulation study of the collective dynamics of liquid silver

Properties of fusion-relevant liquid Li-Sn alloys: An ab initio molecular-dynamics study

Depth-dependent dynamics of liquid metal surfaces with first principles simulations

Deuterium addition to liquid Li–Sn alloys: implications for plasma-facing applications

Hydrothermal treatment of avocado peel waste for the simultaneous recovery of oligosaccharides and antioxidant phenolics

Potential and prospects for utilization of avocado by-products in integrated biorefineries

Current breakthroughs in the hardwood biorefineries: Hydrothermal processing for the co-production of xylooligosaccharides and bioethanol

Microwave hydrothermal processing of the invasive macroalgae Sargassum muticum within a green biorefinery scheme

Valorization of Avocado Seed Wastes for Antioxidant Phenolics and Carbohydrates Recovery Using Deep Eutectic Solvents (DES)

Recent advances in biorefineries based on lignin extraction using deep eutectic solvents: A review

Fast-growing Paulownia wood fractionation by microwave-assisted hydrothermal treatment: A kinetic assessment

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