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Experimentally validated inverse design of multi-property Fe-Co-Ni alloys

iScience, 2024-05, Vol.27 (5), Article 109723

2024

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An Exploration of Substituent Effects on the Photophysical Properties of Monobenzopentalenes

Chemphyschem, 2024-04, Vol.25 (7), p.e202300737-n/a

2024

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A density functional tight-binding based strategy for modeling ion bombardment and its application to Ar bombardment of silicon nitride

Journal of applied physics, 2024-03, Vol.135 (9)

2024

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Trace Water in Lead Iodide Affecting Perovskite Crystal Nucleation Limits the Performance of Perovskite Solar Cells

Advanced materials (Weinheim), 2024-02, Vol.36 (7), p.e2310237-n/a

2024

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Magnetized dusty plasma: On issues of its complexity and magnetization of charged dust particles

Contributions to plasma physics (1988), 2024-02, Vol.64 (2), p.n/a

Choudhary, Mangilal

2024

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DP/MM: A Hybrid Model for Zinc–Protein Interactions in Molecular Dynamics

The journal of physical chemistry letters, 2024-01, Vol.15 (2), p.616-627

2024

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Atomic-level insights into single-layer Co-promoted MoS2 clusters supported on a rutile TiO2(110) model oxide support

Surface science, 2024-01, Vol.739, p.122385, Article 122385

2024

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Preparation and hydrogen evolution performance of porous Ni-Cu-Ti/CNTs-Ni electrode

Vacuum, 2023-12, Vol.218, p.112598, Article 112598

2023

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Aerial Photoluminescence Imaging of Photovoltaic Modules

Physica status solidi. PSS-RRL. Rapid research letters, 2023-12, Vol.17 (12), p.n/a

2023

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Machine Learning and Physics: A Survey of Integrated Models

ACM computing surveys, 2023-11, Vol.56 (5), p.1-33, Article 115

2023

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Multifidelity Machine Learning for Molecular Excitation Energies

Journal of chemical theory and computation, 2023-11, Vol.19 (21), p.7658-7670

2023

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Data-Driven Approach to Coarse-Graining Simple Liquids in Confinement

Journal of chemical theory and computation, 2023-10, Vol.19 (20), p.7358-7370

2023

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Developments and further applications of ephemeral data derived potentials

The Journal of chemical physics, 2023-10, Vol.159 (14)

2023

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Ab-initio simulations of coherent phonon-induced pumping of carriers in zirconium pentatelluride

Communications physics, 2023-10, Vol.6 (1), p.297-9, Article 297

2023

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Graph neural network interatomic potential ensembles with calibrated aleatoric and epistemic uncertainty on energy and forces

Physical chemistry chemical physics : PCCP, 2023-09, Vol.25 (37), p.25828-25837

2023

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Transmission and reflection of an incident pulse in a chain of dust particles

Results in physics, 2023-09, Vol.52, p.106779, Article 106779

2023

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Four failure modes in silicon heterojunction glass-backsheet modules

Solar energy materials and solar cells, 2023-08, Vol.257, p.112358, Article 112358

2023

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Evaluation of the MACE force field architecture: From medicinal chemistry to materials science

The Journal of chemical physics, 2023-07, Vol.159 (4)

2023

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Temperature-dependent electroluminescence of a gate pulsed silicon carbide metal–oxide–semiconductor field-effect transistor: Insight into interface traps

Journal of applied physics, 2023-07, Vol.134 (3)

2023

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Generating candidates in global optimization algorithms using complementary energy landscapes

The Journal of chemical physics, 2023-07, Vol.159 (2)

2023

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A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvar

The Journal of chemical physics, 2023-07, Vol.159 (1)

2023

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Statistics and Bias-Free Sampling of Reaction Mechanisms from Reaction Network Models

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-06, Vol.127 (24), p.5252-5263

Rappoport, Dmitrij

2023

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Using classifiers to understand coarse-grained models and their fidelity with the underlying all-atom systems

The Journal of chemical physics, 2023-06, Vol.158 (23)

2023

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Study of physico-chemical and antibacterial properties of DBD plasma treated ahimsa silk coated with natural active agent

Physica scripta, 2023-06, Vol.98 (6), p.65001

2023

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Visualizing the Residue Interaction Landscape of Proteins by Temporal Network Embedding

Journal of chemical theory and computation, 2023-05, Vol.19 (10), p.2985-2995

2023

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Experimentally validated inverse design of multi-property Fe-Co-Ni alloys

An Exploration of Substituent Effects on the Photophysical Properties of Monobenzopentalenes

A density functional tight-binding based strategy for modeling ion bombardment and its application to Ar bombardment of silicon nitride

Trace Water in Lead Iodide Affecting Perovskite Crystal Nucleation Limits the Performance of Perovskite Solar Cells

Magnetized dusty plasma: On issues of its complexity and magnetization of charged dust particles

DP/MM: A Hybrid Model for Zinc–Protein Interactions in Molecular Dynamics

Atomic-level insights into single-layer Co-promoted MoS2 clusters supported on a rutile TiO2(110) model oxide support

Preparation and hydrogen evolution performance of porous Ni-Cu-Ti/CNTs-Ni electrode

Aerial Photoluminescence Imaging of Photovoltaic Modules

Machine Learning and Physics: A Survey of Integrated Models

Multifidelity Machine Learning for Molecular Excitation Energies

Data-Driven Approach to Coarse-Graining Simple Liquids in Confinement

Developments and further applications of ephemeral data derived potentials

Ab-initio simulations of coherent phonon-induced pumping of carriers in zirconium pentatelluride

Graph neural network interatomic potential ensembles with calibrated aleatoric and epistemic uncertainty on energy and forces

Transmission and reflection of an incident pulse in a chain of dust particles

Four failure modes in silicon heterojunction glass-backsheet modules

Evaluation of the MACE force field architecture: From medicinal chemistry to materials science

Temperature-dependent electroluminescence of a gate pulsed silicon carbide metal–oxide–semiconductor field-effect transistor: Insight into interface traps

Generating candidates in global optimization algorithms using complementary energy landscapes

A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvar

Statistics and Bias-Free Sampling of Reaction Mechanisms from Reaction Network Models

Using classifiers to understand coarse-grained models and their fidelity with the underlying all-atom systems

Study of physico-chemical and antibacterial properties of DBD plasma treated ahimsa silk coated with natural active agent

Visualizing the Residue Interaction Landscape of Proteins by Temporal Network Embedding

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