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Near-Optimal Distributed Degree+1 Coloring
Magnús M. Halldórsson, Fabian Kuhn, Alexandre Nolin +1
We present a new approach to randomized distributed graph coloring that is simpler and more efficient than previous ones. In particular, it allows us to tackle the $(\operatorname{…
Energy Redistribution following CO Formation on Cold Amorphous Solid Water
Meenu Upadhyay, Markus Meuwly
The formation of molecules in and on amorphous solid water (ASW) as it occurs in interstellar space releases appreciable amounts of energy that need to be dissipated to the environ…
Solvent Effects on the Menshutkin Reaction
Haydar Taylan Turan, Sebastian Brickel, Markus Meuwly
The Menshutkin reaction is a methyl transfer reaction relevant in fields ranging from biochemistry to chemical synthesis. In the present work, energetics and solvent distributions…
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…
The Functional Role of the Hemoglobin-Water Interface
Markus Meuwly, Martin Karplus
The interface between hemoglobin (Hb) and its environment, in particular water, is of great physiological relevance. Here, results from {\it in vitro}, {\it in vivo}, and computati…
Double Proton Transfer in Hydrated Formic Acid Dimer: Interplay of Spatial Symmetry and Solvent-Generated Force on Reactivity
Kai Töpfer, Silvan Käser, Markus Meuwly
The double proton transfer (DPT) reaction in hydrated formic acid dimer (FAD) is investigated at molecular-level detail. For this, a global and reactive machine learned (ML) potent…
Transfer Learned Potential Energy Surfaces: Accurate Anharmonic Vibrational Dynamics and Dissociation Energies for the Formic Acid Monomer and Dimer
Silvan Käser, Markus Meuwly
The vibrational dynamics of formic acid monomer (FAM) and dimer (FAD) is investigated from machine-learned potential energy surfaces at the MP2 (PES) and transfer-learn…
Site-Selective Dynamics of Ligand-Free and Ligand-Bound Azidolysozyme
Seyedeh Maryam Salehi, Markus Meuwly
Azido-modified alanine residues (AlaN) are environment-sensitive, minimally invasive infrared probes for the site-specific investigation of protein structure and dynamics. Here…
Thermal and Vibrationally Activated Decomposition of the syn-CHCHOO Criegee Intermediate
Meenu Upadhyay, Markus Meuwly
The full reaction pathway between the syn-CHCHOO Criegee Intermediate via vinyl hydroxyperoxide to OH+CHCOH is followed for vibrationally excited and thermally prepared rea…
Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine-Trimer
Padmabati Mondal, Pierre-André Cazade, Akshaya K. Das +2
The dynamics and spectroscopy of N-methyl-acetamide (NMA) and trialanine in solution is characterized from molecular dynamics (MD) simulations using different energy functions, inc…
Impact of the characteristics of quantum chemical databases on machine learning predictions of tautomerization energies
Luis Itza Vazquez-Salazar, Eric Boittier, Oliver T. Unke +1
An essential aspect for adequate predictions of chemical properties by machine learning models is the database used for training them. However, studies that analyze how the content…
Genesis of Polyatomic Molecules in Dark Clouds: CO Formation on Cold Amorphous Solid Water
Meenu Upadhyay, Marco Pezzella, Markus Meuwly
Understanding the formation of molecules under conditions relevant to interstellar chemistry is fundamental to characterize the chemical evolution of the universe. Using reactive m…
MP2 Is Not Good Enough: Transfer Learning ML Models for Accurate VPT2 Frequencies
Silvan Käser, Eric Boittier, Meenu Upadhyay +1
The calculation of the anharmonic modes of small to medium sized molecules for assigning experimentally measured frequencies to the corresponding type of molecular motions is compu…
The C(P) + O() CO CO()+ O(D)/O(P) Reaction: Thermal and Vibrational Relaxation Rates from 15 K to 20000 K
Juan Carlos San Vicente Veliz, Debasish Koner, Max Schwilk +2
Thermal rates for the C(P) + O() CO()+ O(D)/O(P) reaction are investigated over a wide temperature range based on quasi classica…
Site-Selective Dynamics of Azidolysozyme
Seyedeh Maryam Salehi, Markus Meuwly
The spectroscopic response of and structural dynamics around all azido-modified alanine residues (AlaN) in Lysozyme is characterized. It is found that AlaN is a positionall…
Transformative Applications of Machine Learning for Chemical Reactions
M. Meuwly
Machine learning techniques applied to chemical reactions has a long history. The present contribution discusses applications ranging from small molecule reaction dynamics to platf…