Lista de obras - Kamal Choudhary - Dominio Público Uruguay

14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon

artículo científico publicado en 2023

Accelerated Discovery of Efficient Solar-cell Materials using Quantum and Machine-learning Methods

artículo científico publicado en 2019

Atomic-Scale Quantification of the Chemical Modification of Polystyrene through S, SC, and SH Deposition from Molecular Dynamics Simulations

Charge optimized many-body (COMB) potential for Al2O3 materials, interfaces, and nanostructures

artículo científico publicado en 2015

Charge optimized many-body (COMB) potential for dynamical simulation of Ni-Al phases.

artículo científico publicado en 2015

Charge optimized many-body potential for aluminum

scientific article published on 19 November 2014

Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms

artículo científico publicado en 2018

Convergence and machine learning predictions of Monkhorst-Pack k-points and plane-wave cut-off in high-throughput DFT calculations

artículo científico publicado en 2019

Cross-property deep transfer learning framework for enhanced predictive analytics on small materials data

artículo científico publicado en 2021

Cu cluster deposition on ZnO 10 1 ¯ 0 : Morphology and growth mode predicted from molecular dynamics simulations

Data-driven Discovery of 3D and 2D Thermoelectric Materials

artículo científico publicado en 2020

Database of Wannier tight-binding Hamiltonians using high-throughput density functional theory

artículo científico publicado en 2021

Density functional theory-based electric field gradient database

artículo científico publicado en 2020

Dynamical properties of AlN nanostructures and heterogeneous interfaces predicted using COMB potentials

artículo científico publicado en 2016

Efficiently searching extreme mechanical properties via boundless objective-free exploration and minimal first-principles calculations

artículo científico publicado en 2022

Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface

artículo científico publicado en 2017

High-throughput Discovery of Topologically Non-trivial Materials using Spin-orbit Spillage

artículo científico publicado en 2019

High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory.

artículo científico publicado en 2017

High-throughput assessment of vacancy formation and surface energies of materials using classical force-fields

scientific article published on 17 August 2018

MPInterfaces: A Materials Project based Python tool for high-throughput computational screening of interfacial systems

artículo científico publicado en 2016

Machine learning with force-field inspired descriptors for materials: fast screening and mapping energy landscape

artículo científico publicado en 2018

Materials Science in the AI age: high-throughput library generation, machine learning and a pathway from correlations to the underpinning physics

artículo científico publicado en 2019

Mechanisms for hyperthermal polyatomic hydrocarbon modification of PMMA surfaces from molecular dynamics simulations

OPTIMADE, an API for exchanging materials data

artículo científico publicado en 2021

Probing the accuracy of reactive and non-reactive force fields to describe physical and chemical properties of graphene-oxide

Properties of Ti/TiC Interfaces from Molecular Dynamics Simulations

artículo científico publicado en 2016

Quantum breathers in lithium tantalate ferroelectrics

artículo científico publicado en 2012

Recent advances and applications of deep learning methods in materials science

artículo científico publicado en 2022

Spin-exchange interaction between transition metals and metalloids in soft-ferromagnetic metallic glasses

artículo científico publicado en 2016

Lista de obras de Kamal Choudhary

14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon

Accelerated Discovery of Efficient Solar-cell Materials using Quantum and Machine-learning Methods

Atomic-Scale Quantification of the Chemical Modification of Polystyrene through S, SC, and SH Deposition from Molecular Dynamics Simulations

Charge optimized many-body (COMB) potential for Al2O3 materials, interfaces, and nanostructures

Charge optimized many-body (COMB) potential for dynamical simulation of Ni-Al phases.

Charge optimized many-body potential for aluminum

Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms

Convergence and machine learning predictions of Monkhorst-Pack k-points and plane-wave cut-off in high-throughput DFT calculations

Cross-property deep transfer learning framework for enhanced predictive analytics on small materials data

Cu cluster deposition on ZnO 10 1 ¯ 0 : Morphology and growth mode predicted from molecular dynamics simulations

Data-driven Discovery of 3D and 2D Thermoelectric Materials

Database of Wannier tight-binding Hamiltonians using high-throughput density functional theory

Density functional theory-based electric field gradient database

Dynamical properties of AlN nanostructures and heterogeneous interfaces predicted using COMB potentials

Efficiently searching extreme mechanical properties via boundless objective-free exploration and minimal first-principles calculations

Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface

High-throughput Discovery of Topologically Non-trivial Materials using Spin-orbit Spillage

High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory.

High-throughput assessment of vacancy formation and surface energies of materials using classical force-fields

MPInterfaces: A Materials Project based Python tool for high-throughput computational screening of interfacial systems

Machine learning with force-field inspired descriptors for materials: fast screening and mapping energy landscape

Materials Science in the AI age: high-throughput library generation, machine learning and a pathway from correlations to the underpinning physics

Mechanisms for hyperthermal polyatomic hydrocarbon modification of PMMA surfaces from molecular dynamics simulations

OPTIMADE, an API for exchanging materials data

Probing the accuracy of reactive and non-reactive force fields to describe physical and chemical properties of graphene-oxide

Properties of Ti/TiC Interfaces from Molecular Dynamics Simulations

Quantum breathers in lithium tantalate ferroelectrics

Recent advances and applications of deep learning methods in materials science

Spin-exchange interaction between transition metals and metalloids in soft-ferromagnetic metallic glasses

Temperature-driven band inversion in Pb 0.77 Sn 0.23 Se : Optical and Hall effect studies