893 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- ETH ZurichCH213 papers
- Centre National de la Recherche ScientifiqueFR11 papers
- University of OxfordGB7 papers
- IBM Research - ZurichCH6 papers
- Center for Free-Electron Laser ScienceDE5 papers
- Deutsches Elektronen-Synchrotron DESYDE5 papers
- Eötvös Loránd UniversityHU5 papers
- Microsoft (United States)US5 papers
- Vrije Universiteit AmsterdamNL5 papers
- École Polytechnique Fédérale de LausanneCH4 papers
- HUN-REN Wigner Research Centre for PhysicsHU4 papers
- Max Planck Institute for the Science of LightDE4 papers
213 papers
Relation Between Photoionisation Cross Sections and Attosecond Time Delays
Jia-Bao Ji, Anatoli S. Kheifets, Meng Han +2
Determination and interpretation of Wigner-like photoionisation delays is one of the most active fields of attosecond science. Previous results have suggested that large photoionis…
A mapping approach to surface hopping
Jonathan R. Mannouch, Jeremy O. Richardson
We present a nonadiabatic classical-trajectory approach that offers the best of both worlds between fewest-switches surface hopping (FSSH) and quasiclassical mapping dynamics. This…
On detailed balance in nonadiabatic dynamics: From spin spheres to equilibrium ellipsoids
Graziano Amati, Johan E. Runeson, Jeremy O. Richardson
Trajectory-based methods that propagate classical nuclei on multiple quantum electronic states are often used to simulate nonadiabatic processes in the condensed phase. A long-stan…
Concentration-Flux-Steered Mechanism Exploration with an Organocatalysis Application
Moritz Bensberg, Markus Reiher
Investigating a reactive chemical system with automated reaction network exploration algorithms provides a more detailed picture of its chemical mechanism than what would be access…
Corresponding Active Orbital Spaces along Chemical Reaction Paths
Moritz Bensberg, Markus Reiher
The accuracy of reaction energy profiles calculated with multi-configurational electronic structure methods and corrected by multi-reference perturbation theory depends crucially o…
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
Jan P. Unsleber, Hongbin Liu, Leopold Talirz +10
Quantum chemical calculations on atomistic systems have evolved into a standard approach to study molecular matter. These calculations often involve a significant amount of manual…
Ultra-Fast Semi-Empirical Quantum Chemistry for High-Throughput Computational Campaigns with Sparrow
Francesco Bosia, Peikun Zheng, Alain Vaucher +3
Semi-empirical quantum chemical approaches are known to compromise accuracy for feasibility of calculations on huge molecules. However, the need for ultrafast calculations in inter…
Universal QM/MM Approaches for General Nanoscale Applications
Katja-Sophia Csizi, Markus Reiher
Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address chemical phenomena in complex molecular environments. Whereas this modeling approach can cope with…
High-harmonic generation in liquids with few-cycle pulses: effect of laser-pulse duration on the cut-off energy
Angana Mondal, Benedikt Waser, Tadas Balciunas +5
High-harmonic generation (HHG) in liquids is opening new opportunities for attosecond light sources and attosecond time-resolved studies of dynamics in the liquid phase. In gas-pha…
Second-order self-consistent field algorithms: from classical to quantum nuclei
Robin Feldmann, Alberto Baiardi, Markus Reiher
This work presents a general framework for deriving exact and approximate Newton self-consistent field (SCF) orbital optimization algorithms by leveraging concepts borrowed from di…
Pathfinder -- Navigating and Analyzing Chemical Reaction Networks with an Efficient Graph-based Approach
Paul L. Türtscher, Markus Reiher
While the field of first-principles explorations into chemical reaction space has been continuously growing, the development of strategies for analyzing resulting chemical reaction…
Quasiclassical approaches to the generalized quantum master equation
Graziano Amati, Maximilian A. C. Saller, Aaron Kelly +1
The formalism of the generalized quantum master equation (GQME) is an effective tool to simultaneously increase the accuracy and the efficiency of quasiclassical trajectory methods…
Femtosecond photoelectron circular dichroism of chemical reactions
Vít Svoboda, Niraghatam Bhargava Ram, Denitsa Baykusheva +7
Understanding the chirality of molecular reaction pathways is essential for a broad range of fundamental and applied sciences. However, the current ability to probe chirality on th…
Graph Convolutional Neural Networks for (QM)ML/MM Molecular Dynamics Simulations
Albert Hofstetter, Lennard Böselt, Sereina Riniker
To accurately study chemical reactions in the condensed phase or within enzymes, both a quantum-mechanical description and sufficient configurational sampling is required to reach…
Ultra-fast Spectroscopy for High-Throughput and Interactive Quantum Chemistry
Francesco Bosia, Thomas Weymuth, Markus Reiher
We present ultra-fast quantum chemical methods for the calculation of infrared and ultraviolet-visible spectra designed to provide fingerprint information during autonomous and int…
The Transferability Limits of Static Benchmarks
Thomas Weymuth, Markus Reiher
Every practical method to solve the Schrödinger equation for interacting many-particle systems introduces approximations. Such methods are therefore plagued by systematic errors. F…
RE-EDS Using GAFF Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules
Salome R. Rieder, Benjamin Ries, Kay Schaller +4
Free-energy differences between pairs of end-states can be estimated based on molecular dynamics (MD) simulations using standard pathway-dependent methods such as thermodynamic int…
Heuristics and Uncertainty Quantification in Rational and Inverse Compound and Catalyst Design
Thomas Weymuth, Markus Reiher
The goal of inverse (quantum) approaches is to devise methods and approaches capable of efficiently searching chemical space in such a way that the design of novel materials and co…
Designing broadband pulsed dynamic nuclear polarization sequences in static solids
Nino Wili, Anders Bodholt Nielsen, Laura Alicia Voelker +4
Dynamic nuclear polarization (DNP) is an NMR hyperpolarization technique that mediates polarization transfer from highly polarized unpaired electrons to NMR-active nuclei via micro…
Probing the low-energy electron-scattering dynamics in liquids with high-harmonic spectroscopy
Angana Mondal, Ofer Neufeld, Zhong Yin +5
High-harmonic spectroscopy (HHS) is a nonlinear all-optical technique with inherent attosecond temporal resolution, which has been applied successfully to a broad variety of system…
Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks
Jan P. Unsleber, Stephanie A. Grimmel, Markus Reiher
Fueled by advances in hardware and algorithm design, large-scale automated explorations of chemical reaction space have become possible. Here, we present our approach to an open-so…
Structure and dynamics of HD in the vicinity of the H + D and D + H dissociation thresholds: Feshbach resonances and the role of g/u-symmetry breaking
Maximilian Beyer, Frédéric Merkt
We report on the measurement and analysis of photoionisation, mass-analysed-threshold-ionisation and pulsed-field-ionisation zero-kinetic-energy photoelectron spectra of HD in the…
Explicitly correlated electronic structure calculations with transcorrelated matrix product operators
Alberto Baiardi, Michał Lesiuk, Markus Reiher
In this work, we present the first implementation of the transcorrelated electronic Hamiltonian in an optimization procedure for matrix product states by the density matrix renorma…
Rapid protein assignments and structures from raw NMR spectra with the deep learning technique ARTINA
Piotr Klukowski, Roland Riek, Peter Güntert
Nuclear Magnetic Resonance (NMR) spectroscopy is one of the major techniques in structural biology with over 11,800 protein structures deposited in the Protein Data Bank. NMR can e…