Publication List

Enabling Direct Photoelectrochemical H₂ Production using Alternative Oxidation Reactions on WO₃
Chimia 2023, 77, 110

Solution phase treatments of Sb₂Se₃ heterojunction photocathodes for improved water splitting performance
J. Mater. Chem. A, 2023, Advanced Article

BODIPY-Based Photothermal Agents with Excellent Phototoxic Indices for Cancer Treatment
J. Am. Chem. Soc. 2023, XXX, XXX-XXX

Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory
Nat. Commun. 2023, 14, 106

Calix[4]crowns with perfluoroalkylsulfonylcarboxamide functions: a complexation approach for heavy group 2 metal ions
Inorg. Chem. Front. 2023, Advanced Article

DeepCV: A Deep Learning Framework for Blind Search of Collective Variables in Expanded Configurational Space
J. Chem. Inf. Model. 2022, 62, 24, 6352-6364

On the vibrations of formic acid predicted from first principles
Phys. Chem. Chem. Phys., 2022, 24, 28109-28120

Closer Look at Inverse Electron Demand Diels–Alder and Nucleophilic Addition Reactions on s-Tetrazines Using Enhanced Sampling Methods
Top Catal, 2022, 65, 366–382

Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of Absorption and Electric Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory
J. Chem. Theory Comput. 2022 , 18, 9, 5513-5526

Spin-Orbit Couplings for Nonadiabatic Molecular Dynamics at the ΔSCF Level
J. Chem. Theory Comput. 2022, 18, 7, 4082-4094

Two Novel Dinuclear Cobalt Polypyridyl Complexes in Electro- and Photocatalysis for Hydrogen Production: Cooperativity increases Performance
ChemSusChem 2022, e202201049

Synthesis of Mesodiphenylhelianthrene from 1-Aminoanthraquinone and the Structural Elucidation of Its Endoperoxide Species after Irradiation
Org. Lett. 2022 , 24, 29, 5266-5270

Effects of surface wettability on (001)-WO and (100)-WSe: A spin-polarized DFT-MD study
Appl. Surf. Sci. 2022 , 601, 154203

Robust ΔSCF calculations with direct energy functional minimization methods and STEP for molecules and materials
J. Chem. Phys. 2022 , 156, 154104

The ΔSCF method for non-adiabatic dynamics of systems in the liquid phase
J. Chem. Phys. 2022 , 156, 130901

Implementation of Nuclear Velocity Perturbation and Magnetic Field Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism
J. Chem. Theory Comput.  2022, https://doi.org/10.1021/acs.jctc.2c00006

Vibrational spectroscopy by means of first-principles molecular dynamics simulations
WIREs Comput Mol Sci.  2022, https://doi.org/10.1002/wcms.1605

A Concise Review on Recent Developments of Machine Learning for the Prediction of Vibrational Spectra
J. Phys. Chem. A  2022, 126(8), 801-812

Machine Learning-Assisted Discovery of Hidden States in Expanded Free Energy Space
J. Phys. Chem. Lett. 2022, 24(7), 1797-1805

The photodissociation of solvated cyclopropanone and its hydrate explored via non-adiabatic molecular dynamics using ΔSCF
Phys. Chem. Chem. Phys. 2022, 24(8)

Synthesis of Ionizable Calix[4]arenes for Chelation of Selected Divalent Cations
Molecules 2022, 27(5), 1478

Recent Progress in the Simulation of Chiral Systems with Real Time Propagation Methods
Helv. Chim. Acta 2021, 104, e2100154

Local approaches for electric dipole moments in periodic systems and their application to real-time time-dependent density functional theory
J. Chem. Phys. 2021, 155, 134116

Closer Look at Inverse Electron Demand Diels–Alder and Nucleophilic Addition Reactions on s-Tetrazines Using Enhanced Sampling Methods
Top Catal. 2021,  https://doi.org/10.1007/s11244-021-01516-y

Water-Assisted Chemical Route Towards the Oxygen Evolution Reaction at the Hydrated (110) Ruthenium Oxide Surface: heterogeneous catalysis via DFT-MD & metadynamics simulations
Chem. Eur. J., 2021, 27,17024-17037

Explicit solvent effects on (1 1 0) ruthenium oxide surface wettability: Structural, electronic and mechanical properties of rutile RuO₂ by means of spin-polarized DFT-MD
Applied Surface Science. 2021, 570, Article 150993

Fast Estimation of Møller–Plesset Correlation Energies Based on Atomic Contributions
J. Phys. Chem. Lett. 2021, 12, 22, 5324–5331

How ab initio Molecular Dynamics Can Change the Understanding on Transition Metal Catalysed Water Oxidation
Chimia, 2021, 75, 03, 195-201

Analytic calculation and analysis of atomic polar tensors for molecules and materials using the Gaussian and plane waves approach
J. Chem. Phys., 2021, 154, 104121

Nucleophilic Attack on Nitrogen in Tetrazines by Silyl-Enol Ethers
Org.Lett., 2021, doi.org/10.1021/acs.orglett.0c04113

ΔSCF with Subsystem Density Embedding for Efficient Nonadiabatic Molecular Dynamics in Condensed-Phase Systems
J. Chem. Theory Comput., 2021, 17, 3, 1653-1661

Time Domain Simulation of (Resonance) Raman Spectra of Liquids in the Short Time Approximation
J. Chem. Theory Comput., 2021, 17, 1, 344-356

A Machine Learning Approach for MP2 Correlation Energies and Its Application to Organic Compounds
J. Chem. Theory Comput., 2021,  17, 2, 777-790

Trajectory-based machine learning method and its application to molecular dynamics
Molecular Physics., 2020, 118:19-20

Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn–Sham ΔSCF for Condensed-Phase Systems
J. Chem. Theory Comput., 2020, 16, 7, 4071-4086

Enhanced Ab Initio Molecular Dynamics Exploration Unveils the Complex Role of Different Intramolecular Bases on the Water Nucleophilic Attack Mechanism
ACS Catal., 2020, 10, 14, 7657-7667

Complete active space analysis of a reaction pathway: Investigation of the oxygen–oxygen bond formation
J. Comput. Chem., 2020, 41, 1586-1597

Zooming in on the O–O Bond Formation—An Ab Initio Molecular Dynamics Study Applying Enhanced Sampling Techniques
J. Chem. Theory Comput., 2020, 16, 4

Electrochemically and Photochemically Induced Hydrogen Evolution Catalysis with Cobalt Tetraazamacrocycles Occurs Through Different Pathways
ChemSusChem., 2020, 13, 1-9

Vibrational (resonance) Raman optical activity with real time time dependent density functional theory
J. Chem. Phys., 2019, 151, 234110,
(This paper is part of the JCP Emerging Investigators Special Collection.)

Trendbericht Theoretische Chemie: Schwingungsspektroskopie mit Ab‐initio‐Molekulardynamik
Nachrichten aus der Chemie , 2019, 67 (11), 61-64,  (invited, non-referred report)