Area of research
Atomic and Molecular Physics, and Optics · Molecular Biology
Research interest
Research interests include Excited state, Spectroscopy, Computer science, Electronic structure, Computational science, and Software.
The OpenMolcas <i>Web</i> : A Community-Driven Approach to Advancing Computational Chemistry
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Modern quantum chemistry with [Open]Molcas
First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases
Modeling multidimensional spectral lineshapes from first principles: application to water-solvated adenine
UV-Light-Induced Vibrational Coherences: The Key to Understand Kasha Rule Violation in <i>trans</i>-Azobenzene
COBRAMM 2.0 — A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations
UV-induced long-lived decays in solvated pyrimidine nucleosides resolved at the MS-CASPT2/MM level
Towards Accurate Simulation of Two-Dimensional Electronic Spectroscopy
Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy
Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides
Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models
Multiple Decay Mechanisms and 2D‐UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine‐Uracil Monophosphate
Spectroscopic fingerprints of DNA/RNA pyrimidine nucleobases in third-order nonlinear electronic spectra
Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2
<scp>Molcas</scp> 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
Multiconfigurational Second-Order Perturbation Theory with Frozen Natural Orbitals Extended to the Treatment of Photochemical Problems
Modeling the high-energy electronic state manifold of adenine: Calibration for nonlinear electronic spectroscopy