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Screening of Therapeutic Agents for COVID-19 Using Machine Learning and Ensemble Docking Studies

The journal of physical chemistry letters, 2020-09, Vol.11 (17), p.7058-7065

2020

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Publisher Correction: AI-NERD: Elucidation of relaxation dynamics beyond equilibrium through AI-informed X-ray photon correlation spectroscopy

Nature communications, 2024-09, Vol.15 (1), p.7867-1, Article 7867

2024

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AI-NERD: Elucidation of relaxation dynamics beyond equilibrium through AI-informed X-ray photon correlation spectroscopy

Nature communications, 2024-07, Vol.15 (1), p.5945-11, Article 5945

2024

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Macroscale superlubricity enabled by graphene nanoscroll formation

Science (American Association for the Advancement of Science), 2015-06, Vol.348 (6239), p.1118-1122

2015

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Carbon-based tribofilms from lubricating oils

Nature (London), 2016-08, Vol.536 (7614), p.67-71

2016

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Quantitative 3D evolution of colloidal nanoparticle oxidation in solution

Science (American Association for the Advancement of Science), 2017-04, Vol.356 (6335), p.303-307

2017

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Accelerating copolymer inverse design using monte carlo tree search

Nanoscale, 2020-12, Vol.12 (46), p.23653-23662

2020

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Perovskite neural trees

Nature communications, 2020-05, Vol.11 (1), p.2245-9, Article 2245

2020

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Machine learning the metastable phase diagram of covalently bonded carbon

Nature communications, 2022-06, Vol.13 (1), p.3251-3251, Article 3251

2022

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Subnanometre ligand-shell asymmetry leads to Janus-like nanoparticle membranes

Nature materials, 2015-09, Vol.14 (9), p.912-917

2015

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Controlling the aqueous solubility of PNIPAM with hydrophobic molecular units

Computational materials science, 2017-01, Vol.126 (C), p.191-203

2017

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Atomistic origin of superior performance of ionic liquid electrolytes for Al-ion batteries

Physical chemistry chemical physics : PCCP, 2014-10, Vol.16 (38), p.2387-2391

2014

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Atomistic Insights into Early Stage Oxidation and Nanoscale Oxide Growth on Fe(100), Fe(111) and Fe(110) Surfaces

Journal of physical chemistry. C, 2013-03, Vol.117 (10), p.5195-5207

2013

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Evaluating the Free Energies of Solvation and Electronic Structures of Lithium-Ion Battery Electrolytes

Chemphyschem, 2016-09, Vol.17 (18), p.2916-2930

2016

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In Silico Based Rank-Order Determination and Experiments on Nonaqueous Electrolytes for Sodium Ion Battery Applications

Journal of physical chemistry. C, 2014-06, Vol.118 (25), p.13406-13416

2014

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Advancing Chemical Separations: Unraveling the Structure and Dynamics of Phase Splitting in Liquid–Liquid Extraction

The journal of physical chemistry. B, 2022-03, Vol.126 (12), p.2420-2429

2022

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Three-Dimensional Integrated X‑ray Diffraction Imaging of a Native Strain in Multi-Layered WSe2

Nano letters, 2018-03, Vol.18 (3), p.1993-2000

2018

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Electronic Structure Insights into the Solvation of Magnesium Ions with Cyclic and Acyclic Carbonates

Chemphyschem, 2015-12, Vol.16 (17), p.3607-3617

2015

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Strong correlations between structural order and passive state at water–copper oxide interfaces

Electrochimica acta, 2015-10, Vol.179 (C), p.386-393

2015

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Atomistic insights into solvation dynamics and conformational transformation in thermo-sensitive and non-thermo-sensitive oligomers

Polymer (Guilford), 2013-01, Vol.54 (1), p.210-222

2013

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Photon-assisted oxidation and oxide thin film synthesis: A review

Progress in materials science, 2009-09, Vol.54 (7), p.981-1057

2009

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Atomistic Modeling of Ultrathin Surface Oxide Growth on a Ternary Alloy: Oxidation of Al−Ni−Fe

Journal of physical chemistry. C, 2011-04, Vol.115 (14), p.6571-6580

2011

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Comparison of select polarizable and non-polarizable water models in predicting solvation dynamics of water confined between MgO slabs

Journal of physics. Condensed matter, 2013-07, Vol.25 (30), p.305003-305003

2013

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Effect of Nanoscale Confinement on Freezing of Modified Water at Room Temperature and Ambient Pressure

Chemphyschem, 2014-06, Vol.15 (8), p.1632-1642

2014

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Periodic Trends in Adsorption and Activation Energies for Heterometallic Diffusion on (100) Transition Metal Surfaces

Journal of physical chemistry. C, 2012-10, Vol.116 (42), p.22469-22475

2012

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Screening of Therapeutic Agents for COVID-19 Using Machine Learning and Ensemble Docking Studies

Publisher Correction: AI-NERD: Elucidation of relaxation dynamics beyond equilibrium through AI-informed X-ray photon correlation spectroscopy

AI-NERD: Elucidation of relaxation dynamics beyond equilibrium through AI-informed X-ray photon correlation spectroscopy

Macroscale superlubricity enabled by graphene nanoscroll formation

Carbon-based tribofilms from lubricating oils

Quantitative 3D evolution of colloidal nanoparticle oxidation in solution

Accelerating copolymer inverse design using monte carlo tree search

Perovskite neural trees

Machine learning the metastable phase diagram of covalently bonded carbon

Subnanometre ligand-shell asymmetry leads to Janus-like nanoparticle membranes

Controlling the aqueous solubility of PNIPAM with hydrophobic molecular units

Atomistic origin of superior performance of ionic liquid electrolytes for Al-ion batteries

Atomistic Insights into Early Stage Oxidation and Nanoscale Oxide Growth on Fe(100), Fe(111) and Fe(110) Surfaces

Evaluating the Free Energies of Solvation and Electronic Structures of Lithium-Ion Battery Electrolytes

In Silico Based Rank-Order Determination and Experiments on Nonaqueous Electrolytes for Sodium Ion Battery Applications

Advancing Chemical Separations: Unraveling the Structure and Dynamics of Phase Splitting in Liquid–Liquid Extraction

Three-Dimensional Integrated X‑ray Diffraction Imaging of a Native Strain in Multi-Layered WSe2

Electronic Structure Insights into the Solvation of Magnesium Ions with Cyclic and Acyclic Carbonates

Strong correlations between structural order and passive state at water–copper oxide interfaces

Atomistic insights into solvation dynamics and conformational transformation in thermo-sensitive and non-thermo-sensitive oligomers

Photon-assisted oxidation and oxide thin film synthesis: A review

Atomistic Modeling of Ultrathin Surface Oxide Growth on a Ternary Alloy: Oxidation of Al−Ni−Fe

Comparison of select polarizable and non-polarizable water models in predicting solvation dynamics of water confined between MgO slabs

Effect of Nanoscale Confinement on Freezing of Modified Water at Room Temperature and Ambient Pressure

Periodic Trends in Adsorption and Activation Energies for Heterometallic Diffusion on (100) Transition Metal Surfaces

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