6.9k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Centre National de la Recherche ScientifiqueFR336 papers
- ETH ZurichCH215 papers
- Petersburg Nuclear Physics InstituteRU204 papers
- Massachusetts Institute of TechnologyUS182 papers
- European Organization for Nuclear ResearchCH168 papers
- Institut National de Physique Nucléaire et de Physique des ParticulesFR167 papers
- University of GenevaCH163 papers
- Hungarian Academy of SciencesHU159 papers
- California Institute of TechnologyUS145 papers
- Paul Scherrer InstituteCH143 papers
- University of BolognaIT143 papers
- University of MichiganUS143 papers
111 papers · 1 filter
Noise Tolerant Force Calculations in Density Functional Theory: A Surface Integral Approach for Wavelet-Based Methods
Moritz Gubler, Jonas A. Finkler, Stig Rune Jensen +2
We introduce a method for computing quantum mechanical forces through surface integrals over the stress tensor within the framework of density functional theory. This approach avoi…
Accuracy of Charge Densities in Electronic Structure Calculations
Moritz Gubler, Moritz R. Schäfer, Jörg Behler +1
Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particula…
Energy Relaxation of NO in Gaseous, Supercritical and Liquid Xenon and SF
Kai Töpfer, Shyamsunder Erramilli, Lawrence D. Ziegler +1
Rotational and vibrational energy relaxation (RER and VER) of NO embedded in xenon and SF environments ranging from the gas phase to the liquid, including the supercritical…
Feshbach Resonances in Cold Collisions: Benchmarking State of the Art ab initio Potential Energy Surfaces
Karl P. Horn, Meenu Upadhyay, Baruch Margulis +4
High-quality potential energy surfaces (PES) are a prerequisite for quantitative atomistic simulations, with both quantum and classical dynamics approaches. The ultimate test for t…
Force Fields for Deep Eutectic Mixtures: Application to Structure and 2D-Infrared Spectroscopy
Kai Töpfer, Eric Boittier, Michael Devereux +3
Parametrizing energy functions for ionic systems can be challenging. Here, the total energy function for an eutectic system consisting of water, SCN, K and acetamide is imp…
Rotational-state-selected Carbon Astrochemistry
Jutta Toscano
The addition of individual quanta of rotational excitation to a molecule has been shown to markedly change its reactivity by significantly modifying the intermolecular interactions…
Improving Potential Energy Surfaces Using Experimental Feshbach Resonance Tomography
Karl P. Horn, Luis Itza Vazquez-Salazar, Christiane P. Koch +1
The structure and dynamics of a molecular system is governed by its potential energy surface (PES), representing the total energy as a function of the nuclear coordinates. Obtainin…
PhysNet Meets CHARMM: A Framework for Routine Machine Learning / Molecular Mechanics Simulations
Kaisheng Song, Silvan Käser, Kai Töpfer +2
Full dimensional potential energy surfaces (PESs) based on machine learning (ML) techniques provide means for accurate and efficient molecular simulations in the gas- and condensed…
Conformational and state-specific effects in reactions of 2,3-dibromobutadiene with Coulomb-crystallized calcium ions
Ardita Kilaj, Silvan Käser, Jia Wang +7
Recent advances in experimental methodology enabled studies of the quantum-state and conformational dependence of chemical reactions under precisely controlled conditions in the ga…
Transfer-Learned Potential Energy Surfaces: Towards Microsecond-Scale Molecular Dynamics Simulations in the Gas Phase at CCSD(T) Quality
Silvan Käser, Markus Meuwly
The rise of machine learning has greatly influenced the field of computational chemistry, and that of atomistic molecular dynamics simulations in particular. One of its most exciti…
Molecular-Level Understanding of the Ro-vibrational Spectra of NO in Gaseous, Supercritical and Liquid SF and Xe
Kai Töpfer, Debasish Koner, Shyamsunder Erramilli +2
The transition between the gas-, supercritical-, and liquid-phase behaviour is a fascinating topic which still lacks molecular-level understanding. Recent ultrafast two-dimensional…
Interaction at a Distance: Xenon Migration in Mb
Haydar Taylan Turan, Eric Boittier, Markus Meuwly
The transport of ligands, such as NO or O, through internal cavities is essential for the function of globular proteins, including hemoglobin, myoglobin (Mb), neuroglobin, trun…
Neural Network Potentials for Chemistry: Concepts, Applications and Prospects
Silvan Käser, Luis Itza Vazquez-Salazar, Markus Meuwly +1
Artificial Neural Networks (ANN) are already heavily involved in methods and applications for frequent tasks in the field of computational chemistry such as representation of poten…
Ion loss events in a cold Rb-Ca hybrid trap: photodissociation, black-body radiation and non-radiative charge exchange
Xiaodong Xing, Humberto da Silva, Romain Vexiau +3
We theoretically investigate the collisional dynamics of laser-cooled Rb ground-state atoms and Ca ground-state ions in the context of the hybrid trap experiment…
Combining Machine Learning and Spectroscopy to Model Reactive Atom + Diatom Collisions
Juan Carlos San Vicente Veliz, Julian Arnold, Raymond J. Bemish +1
The prediction of product translational, vibrational, and rotational energy distributions for arbitrary initial conditions for reactive atom+diatom collisions is of considerable pr…
Structure, Organization and Heterogeneity of Water-Containing Deep Eutectic Solvents
Kai Töpfer, Andrea Pasti, Anuradha Das +6
The spectroscopy and structural dynamics of a deep eutectic mixture (KSCN/acetamide) with varying water content is investigated from 2D IR (with the C-N stretch vibration of the SC…
Quantum and Quasi-classical Dynamics of the C(P) + O() CO()+ O(D) Reaction on Its Electronic Ground State
Sugata Goswami, Juan Carlos San Vicente Veliz, Meenu Upadhyay +2
The dynamics of the C(P) + O() CO()+ O(D) reaction on its electronic ground state is investigated by using time-dependent wa…
GPU-Accelerated Approximate Kernel Method for Quantum Machine Learning
Nicholas J. Browning, Felix A. Faber, O. Anatole von Lilienfeld
Conventional kernel-based machine learning models for ab initio potential energy surfaces, while accurate and convenient in small data regimes, suffer immense computational cost as…
Quantitative Molecular Simulations
K. Töpfer, M. Upadhyay, M. Meuwly
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realist…
Ab initio machine learning of phase space averages
Jan Weinreich, Dominik Lemm, Guido Falk von Rudorff +1
Equilibrium structures determine material properties and biochemical functions. We propose to machine learn phase-space averages, conventionally obtained by {\em ab initio} or forc…
Alchemical geometry relaxation
Giorgio Domenichini, O. Anatole von Lilienfeld
We propose to relax geometries throughout chemical compound space (CCS) using alchemical perturbation density functional theory (APDFT). APDFT refers to perturbation theory involvi…
Photodissociation dynamics of N
Sarbani Patra, Juan Carlos San Vicente Veliz, Debasish Koner +2
The photodissociation dynamics of N excited from its ground to the first excited singlet and triplet states is investigated. Three dimensional potential en…
An orbital-based representation for accurate Quantum Machine Learning
Konstantin Karandashev, O. Anatole von Lilienfeld
We introduce an electronic structure based representation for quantum machine learning (QML) of electronic properties throughout chemical compound space. The representation is cons…
Machine Learning Product State Distributions from Initial Reactant States for a Reactive Atom-Diatom Collision System
Julian Arnold, Juan Carlos San Vicente Veliz, Debasish Koner +3
A machine learned (ML) model for predicting product state distributions from specific initial states (state-to-distribution or STD) for reactive atom-diatom collisions is presented…