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Symmetry-Adapted High Dimensional Neural Network Representation of Electronic Friction Tensor of Adsorbates on Metals

Journal of physical chemistry. C, 2020-01, Vol.124 (1), p.186-195

2020

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Physically inspired deep learning of molecular excitations and photoemission spectra

Chemical science (Cambridge), 2021-08, Vol.12 (32), p.1755-1764

2021

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Perspective on integrating machine learning into computational chemistry and materials science

The Journal of chemical physics, 2021-06, Vol.154 (23), p.230903-230903

2021

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Assessing Mixed Quantum-Classical Molecular Dynamics Methods for Nonadiabatic Dynamics of Molecules on Metal Surfaces

Journal of physical chemistry. C, 2023-08, Vol.127 (31), p.15257-15270

2023

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Advances in Density-Functional Calculations for Materials Modeling

Annual review of materials research, 2019-07, Vol.49 (1), p.1-30

2019

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Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces

Physical review letters, 2016-05, Vol.116 (21), p.217601-217601, Article 217601

2016

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First-principles calculations of hybrid inorganic-organic interfaces: from state-of-the-art to best practice

Physical chemistry chemical physics : PCCP, 2021-04, Vol.23 (14), p.8132-818

2021

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The nuts and bolts of core-hole constrained ab initio simulation for K -shell x-ray photoemission and absorption spectra

Journal of physics. Condensed matter, 2021-04, Vol.33 (15), p.154005

2021

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Tracking Metal Electrodeposition Dynamics from Nucleation and Growth of a Single Atom to a Crystalline Nanoparticle

ACS nano, 2018-07, Vol.12 (7), p.7388-7396

2018

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First-Principles Nonadiabatic Dynamics of Molecules at Metal Surfaces with Vibrationally Coupled Electron Transfer

Physical review letters, 2024-07, Vol.133 (3), p.036203, Article 036203

2024

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Many-body dispersion effects in the binding of adsorbates on metal surfaces

The Journal of chemical physics, 2015-09, Vol.143 (10), p.102808-102808

2015

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Stability of Single Gold Atoms on Defective and Doped Diamond Surfaces

Journal of physical chemistry. C, 2023-08, Vol.127 (32), p.16187-16203

2023

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Predicting Long-Time-Scale Kinetics under Variable Experimental Conditions with Kinetica.jl

Journal of chemical theory and computation, 2024-06, Vol.20 (12), p.5196-5214

2024

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Computational design of metal-supported molecular switches: transient ion formation during light- and electron-induced isomerisation of azobenzene

Journal of physics. Condensed matter, 2019-01, Vol.31 (4), p.44003-044003

2019

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Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding

The journal of physical chemistry letters, 2018-01, Vol.9 (2), p.399-405

2018

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Hot-electron effects during reactive scattering of H 2 from Ag(111): the interplay between mode-specific electronic friction and the potential energy landscape

Chemical science (Cambridge), 2019-01, Vol.10 (4), p.1089-1097

2019

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Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory

Progress in surface science, 2016-05, Vol.91 (2), p.72-100

2016

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Hot-electron effects during reactive scattering of H2 from Ag(111): the interplay between mode-specific electronic friction and the potential energy landscape

Chemical science (Cambridge), 2019, Vol.10 (4), p.1089-1097

2019

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Confusing a Pollen Grain with a Parasite Egg: an Appraisal of “Paleoparasitological Evidence of Pinworm (Enterobius Vermicularis) Infection in a Female Adolescent Residing in Ancient Tehran”

Korean journal of parasitology, 2019-12, Vol.57 (6), p.621-625

2019

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High-throughput property-driven generative design of functional organic molecules

Nature Computational Science, 2023-02, Vol.3 (2), p.139-148

2023

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Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces

The Journal of chemical physics, 2023-02, Vol.158 (6), p.064101-064101

2023

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Characterizing Molecule–Metal Surface Chemistry with Ab Initio Simulation of X‑ray Absorption and Photoemission Spectra

Journal of physical chemistry. C, 2023-02, Vol.127 (4), p.1870-1880

2023

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Global environmental consequences of increased biodiesel consumption in Switzerland: consequential life cycle assessment

Journal of cleaner production, 2009-01, Vol.17, p.S46-S56

2009

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Adiabatic versus non-adiabatic electron transfer at 2D electrode materials

Nature communications, 2021-12, Vol.12 (1), p.7110-7110, Article 7110

2021

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Functional Relevance of the Anaphylatoxin Receptor C3aR for Platelet Function and Arterial Thrombus Formation Marks an Intersection Point Between Innate Immunity and Thrombosis

Circulation (New York, N.Y.), 2018-10, Vol.138 (16), p.1720-1735

2018

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Symmetry-Adapted High Dimensional Neural Network Representation of Electronic Friction Tensor of Adsorbates on Metals

Physically inspired deep learning of molecular excitations and photoemission spectra

Perspective on integrating machine learning into computational chemistry and materials science

Assessing Mixed Quantum-Classical Molecular Dynamics Methods for Nonadiabatic Dynamics of Molecules on Metal Surfaces

Advances in Density-Functional Calculations for Materials Modeling

Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces

First-principles calculations of hybrid inorganic-organic interfaces: from state-of-the-art to best practice

The nuts and bolts of core-hole constrained ab initio simulation for K -shell x-ray photoemission and absorption spectra

Tracking Metal Electrodeposition Dynamics from Nucleation and Growth of a Single Atom to a Crystalline Nanoparticle

First-Principles Nonadiabatic Dynamics of Molecules at Metal Surfaces with Vibrationally Coupled Electron Transfer

Many-body dispersion effects in the binding of adsorbates on metal surfaces

Stability of Single Gold Atoms on Defective and Doped Diamond Surfaces

Predicting Long-Time-Scale Kinetics under Variable Experimental Conditions with Kinetica.jl

Computational design of metal-supported molecular switches: transient ion formation during light- and electron-induced isomerisation of azobenzene

Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding

Hot-electron effects during reactive scattering of H 2 from Ag(111): the interplay between mode-specific electronic friction and the potential energy landscape

Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory

Hot-electron effects during reactive scattering of H2 from Ag(111): the interplay between mode-specific electronic friction and the potential energy landscape

Confusing a Pollen Grain with a Parasite Egg: an Appraisal of “Paleoparasitological Evidence of Pinworm (Enterobius Vermicularis) Infection in a Female Adolescent Residing in Ancient Tehran”

High-throughput property-driven generative design of functional organic molecules

Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces

Characterizing Molecule–Metal Surface Chemistry with Ab Initio Simulation of X‑ray Absorption and Photoemission Spectra

Global environmental consequences of increased biodiesel consumption in Switzerland: consequential life cycle assessment

Adiabatic versus non-adiabatic electron transfer at 2D electrode materials

Functional Relevance of the Anaphylatoxin Receptor C3aR for Platelet Function and Arterial Thrombus Formation Marks an Intersection Point Between Innate Immunity and Thrombosis

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