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Concentration dependent energy levels shifts in donor-acceptor mixtures due to intermolecular electrostatic interaction

Scientific reports, 2019-08, Vol.9 (1), p.12424-7, Article 12424

2019

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Predicting the DNA Conductance Using a Deep Feedforward Neural Network Model

Journal of chemical information and modeling, 2021-01, Vol.61 (1), p.106-114

2021

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Interaction from structure using machine learning: in and out of equilibrium

Soft matter, 2021-09, Vol.17 (36), p.8322-833

2021

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Molecular structure of the discotic liquid crystalline phase of hexa-peri-hexabenzocoronene/oligothiophene hybrid and their charge transport properties

The Journal of chemical physics, 2015-10, Vol.143 (14), p.144505-144505

2015

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SimStack: An Intuitive Workflow Framework

Frontiers in materials, 2022-05, Vol.9

2022

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Ultrahigh charge carrier mobility in nanotube encapsulated coronene stack

Physical review. B, 2017-12, Vol.96 (24), Article 245401

2017

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MOF Synthesis Prediction Enabled by Automatic Data Mining and Machine Learning

Angewandte Chemie International Edition, 2022-05, Vol.61 (19), p.e202200242-n/a

International ed. in English, 2022

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Machine Learning Prediction of Electronic Coupling between the Guanine Bases of DNA

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-09, Vol.124 (38), p.7658-7664

2020

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DNA Binding to the Silica: Cooperative Adsorption in Action

Langmuir, 2021-05, Vol.37 (19), p.5902-5908

2021

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Remarkable similarity of force induced dsRNA conformational changes to stretched dsDNA and their detection using electrical measurements

Physical chemistry chemical physics : PCCP, 2018-11, Vol.20 (45), p.28920-28928

2018

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Remarkable similarity of force induced dsRNA conformational changes to stretched dsDNA and their detection using electrical measurementsElectronic supplementary information (ESI) available: Simulation details and methods to calculate the charge transport are described. The structural parameters of S-RNA and A-RNA. See DOI: 10.1039/c8cp03574a

2018-11

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Vorhersage der MOF‐Synthese durch automatisches Data‐Mining und maschinelles Lernen

Angewandte Chemie, 2022-05, Vol.134 (19)

2022

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Adsorption of organic molecules on carbon surfaces: Experimental data and molecular dynamics simulation considering multiple protonation states

Journal of colloid and interface science, 2021-05, Vol.589, p.424-437

2021

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Tuning molecular fluctuation to boost the conductance in DNA based molecular wires

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (42), p.23514-2352

2019

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Multiscale modelling reveals higher charge transport efficiencies of DNA relative to RNA independent of mechanism

Nanoscale, 2020-09, Vol.12 (36), p.1875-1876

2020

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Buffer Influence on the Amino Acid Silica Interaction

Chemphyschem, 2020-10, Vol.21 (20), p.2347-2356

2020

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Synthetic Force-Field Database for Training Machine Learning Models to Predict Mobility-Preserving Coarse-Grained Molecular-Simulation Potentials

Journal of chemical theory and computation, 2024-04, Vol.20 (8), p.3046-3060

2024

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Anisotropic Charge Transport in Nanoscale DNA Wire

Journal of physical chemistry. C, 2020-08, Vol.124 (31), p.16763-16772

2020

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Fast Generation of Machine Learning-Based Force Fields for Adsorption Energies

Journal of chemical theory and computation, 2021-11, Vol.17 (11), p.7195-7202

2021

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Toward a Mobility-Preserving Coarse-Grained Model: A Data-Driven Approach

Journal of chemical theory and computation, 2022-12, Vol.18 (12), p.7108-7120

2022

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Machine-Learning-Assisted Investigation of the Diffusion of Hydrogen in Brine by Performing Molecular Dynamics Simulation

Industrial & engineering chemistry research, 2023-12, Vol.62 (49), p.21385-21396

2023

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Modelling peptide adsorption energies on gold surfaces with an effective implicit solvent and surface model

Journal of colloid and interface science, 2022-01, Vol.605, p.493-499

2022

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Charge Transport in Dendrimer Melts Using Multiscale Modeling Simulation

The journal of physical chemistry. B, 2016-09, Vol.120 (34), p.9142-9151

2016

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Peptide adsorption on silica surfaces: Simulation and experimental insights

Colloids and surfaces, B, Biointerfaces, 2022-10, Vol.218, p.112759-112759, Article 112759

2022

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Insights on Alanine and Arginine Binding to Silica with Atomic Resolution

The journal of physical chemistry letters, 2021-09, Vol.12 (38), p.9384-9390

2021

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Concentration dependent energy levels shifts in donor-acceptor mixtures due to intermolecular electrostatic interaction

Predicting the DNA Conductance Using a Deep Feedforward Neural Network Model

Interaction from structure using machine learning: in and out of equilibrium

Molecular structure of the discotic liquid crystalline phase of hexa-peri-hexabenzocoronene/oligothiophene hybrid and their charge transport properties

SimStack: An Intuitive Workflow Framework

Ultrahigh charge carrier mobility in nanotube encapsulated coronene stack

MOF Synthesis Prediction Enabled by Automatic Data Mining and Machine Learning

Machine Learning Prediction of Electronic Coupling between the Guanine Bases of DNA

DNA Binding to the Silica: Cooperative Adsorption in Action

Remarkable similarity of force induced dsRNA conformational changes to stretched dsDNA and their detection using electrical measurements

Vorhersage der MOF‐Synthese durch automatisches Data‐Mining und maschinelles Lernen

Adsorption of organic molecules on carbon surfaces: Experimental data and molecular dynamics simulation considering multiple protonation states

Tuning molecular fluctuation to boost the conductance in DNA based molecular wires

Multiscale modelling reveals higher charge transport efficiencies of DNA relative to RNA independent of mechanism

Buffer Influence on the Amino Acid Silica Interaction

Synthetic Force-Field Database for Training Machine Learning Models to Predict Mobility-Preserving Coarse-Grained Molecular-Simulation Potentials

Anisotropic Charge Transport in Nanoscale DNA Wire

Fast Generation of Machine Learning-Based Force Fields for Adsorption Energies

Toward a Mobility-Preserving Coarse-Grained Model: A Data-Driven Approach

Machine-Learning-Assisted Investigation of the Diffusion of Hydrogen in Brine by Performing Molecular Dynamics Simulation

Modelling peptide adsorption energies on gold surfaces with an effective implicit solvent and surface model

Charge Transport in Dendrimer Melts Using Multiscale Modeling Simulation

Peptide adsorption on silica surfaces: Simulation and experimental insights

Insights on Alanine and Arginine Binding to Silica with Atomic Resolution

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