Chemical Reaction Dynamics under Vibrational Strong CouplingIn this thesis, we use classical, semi-classical and quantum-mechanical methods to simulate chemical reaction dynamics inside of an optical cavity. Within such a cavity, by selectively coupling…Andrew C. Hunt·Jan 3, 2024SaveLearn
Excitation-Energy Transfer and Vibronic Relaxation through Light-Harvesting Dendrimer Building Blocks: a Nonadiabatic PerspectiveThe light-harvesting excitonic properties of poly(phenylene ethynylene) (PPE) extended dendrimers (tree-like π-conjugated macromolecules) involve a directional cascade of local excitation-energy…Joachim Galiana, Benjamin Lasorne·Jan 3, 2024SaveLearn
Unraveling the mechanisms of triplet state formation in a heavy-atom free photosensitizerTriplet excited state generation plays a pivotal role in photosensitizers, however the reliance on transition metals and heavy atoms can limit the utility of these systems. In this study, we…Thomas P. Fay, David T. Limmer·Jan 2, 2024SaveLearn
Sub-sampling of NMR Correlation and Exchange ExperimentsSub-sampling is applied to simulated T1-D NMR signals and its influence on inversion performance is evaluated. For this different levels of sub-sampling were employed ranging from the fully…Julian B. B. Beckmann, Mick D. Mantle, Andrew J. Sederman et al.·Dec 31, 2023SaveLearn
Generating High-Precision Force Fields for Molecular Dynamics Simulations to Study Chemical Reaction Mechanisms using Molecular Configuration TransformerTheoretical studies on chemical reaction mechanisms have been crucial in organic chemistry. Traditionally, calculating the manually constructed molecular conformations of transition states for…Sihao Yuan, Xu Han, Jun Zhang et al.·Dec 31, 2023SaveLearn
Exploring Non-Steady-State Charge Transport Dynamics in Information Processing: Insights from Reservoir ComputingExploring nonlinear chemical dynamic systems for information processing has emerged as a frontier in chemical and computational research, seeking to replicate the brain's neuromorphic and dynamic…Zheyang Li, Xi Yu·Dec 31, 2023SaveLearn
A foundation model for atomistic materials chemistryAtomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our…Ilyes Batatia, Philipp Benner, Yuan Chiang et al.·Dec 29, 2023SaveLearn
QCT study of the vibrational and translational role in the CN(v) + C2H6(1, 2, 5 and 9) reactionsQuasi-classical trajectory (QCT) calculations were conducted on the newly developed full-dimensional potential energy surface, PES-2023, to analyse two critical aspects: the influence of vibrational…Joaquin Espinosa-Garcia, Cipriano Rangel, Jose C. Corchado·Dec 27, 2023SaveLearn
On Kinetic Constraints That Catalysis Imposes on Elementary ProcessesCatalysis, the acceleration of product formation by a substance that is left unchanged, typically results from multiple elementary processes, including diffusion of the reactants toward the catalyst,…Yann Sakref, Maitane Muñoz-Basagoiti, Zorana Zeravcic et al.·Dec 26, 2023SaveLearn
A new strategy to optimize complex absorbing potentials for the computation of resonance energies and widthsComplex absorbing potentials (CAPs) are artificial potentials added to electronic Hamiltonians to make the wave function of metastable electronic states square-integrable. This makes…Jerryman A. Gyamfi, Thomas-C. Jagau·Dec 25, 2023SaveLearn
DPA-2: a large atomic model as a multi-task learnerThe rapid advancements in artificial intelligence (AI) are catalyzing transformative changes in atomic modeling, simulation, and design. AI-driven potential energy models have demonstrated the…Duo Zhang, Xinzijian Liu, Xiangyu Zhang et al.·Dec 24, 2023SaveLearn
Uncertainty-aware First-principles Exploration of Chemical Reaction NetworksExploring large chemical reaction networks with automated exploration approaches and accurate quantum chemical methods can require prohibitively large computational resources. Here, we present an…Moritz Bensberg, Markus Reiher·Dec 24, 2023SaveLearn
MACE-OFF: Transferable Short Range Machine Learning Force Fields for Organic MoleculesClassical empirical force fields have dominated biomolecular simulation for over 50 years. Although widely used in drug discovery, crystal structure prediction, and biomolecular dynamics, they…Dávid Péter Kovács, J. Harry Moore, Nicholas J. Browning et al.·Dec 23, 2023SaveLearn
Density functional theory beyond the Born-Oppenheimer approximation: Exact mapping onto an electronically non-interacting Kohn-Sham moleculeThis work presents an alternative, general, and in-principle exact extension of electronic Kohn-Sham density functional theory (KS-DFT) to the fully quantum-mechanical molecular problem. Unlike in…Emmanuel Fromager, Benjamin Lasorne·Dec 22, 2023SaveLearn
X-ray Circular Dichroism measured by cross-polarization X-ray Transient GratingMeasuring natural circular dichroism in the X-ray regime to extract stereochemical information from chiral molecules in solution remains a challenge. This is primarily due to technical limitations of…Jeremy R. Rouxel, Riccardo Mincigrucci, Danny Fainozzi et al.·Dec 22, 2023SaveLearn
Equivariant neural network for Green's functions of molecules and materialsThe many-body Green's function provides access to electronic properties beyond density functional theory level in ab inito calculations. In this manuscript, we propose a deep learning framework for…Xinyang Dong, Emanuel Gull, Lei Wang·Dec 22, 2023SaveLearn
Methane dimer rovibrational states and Raman transition momentsBenchmark-quality rovibrational data are reported for the methane dimer from variational nuclear motion computations using an ab initio intermolecular potential energy surface reported by [M. P. Metz…Alberto Martín Santa Daría, Gustavo Avila, Edit Mátyus·Dec 21, 2023SaveLearn
Formation Pathways of the Spin-Correlated, Spatially Separated 1(T...T) State in the Singlet Fission Process of Perylene Diimide StacksFor the theoretical screening of Singlet Fission (SF) rates in molecular aggregates, commonly dimer model systems are employed. However, there is experimental evidence, that the SF process proceeds…Anurag Singh, Merle I. S. Röhr·Dec 21, 2023SaveLearn
The Numerical Equivalence of Diabatic and Adiabatic Representations in Diatomic MoleculesThe (stationary) Schr\"odinger equation for atomistic systems is solved using the adiabatic potential energy curves (PECs) and the associated adiabatic approximation. Despite being very simplistic,…Ryan P. Brady, Charlie Drury, Sergei N. Yurchenko et al.·Dec 21, 2023SaveLearn
QED corrections to the correlated relativistic energy: one-photon processesThis work is a collection of initial calculations and formal considerations within the Salpeter-Sucher exact equal-time relativistic quantum electrodynamics framework. The calculations are carried…Adám Margócsy, Edit Mátyus·Dec 21, 2023SaveLearn
Data-driven path collective variablesIdentifying optimal collective variables to model transformations, using atomic-scale simulations, is a long-standing challenge. We propose a new method for the generation, optimization, and…Arthur France-Lanord, Hadrien Vroylandt, Mathieu Salanne et al.·Dec 21, 2023SaveLearn
Hyperfine and Zeeman interactions in ultracold collisions of molecular hydrogen with atomic lithiumWe present a rigorous quantum scattering study of the effects of hyperfine and Zeeman interactions on cold Li - H2 collisions in the presence of an external magnetic field using a recent ab…Hubert Jóźwiak, Timur V. Tscherbul, Piotr Wcisło·Dec 21, 2023SaveLearn
Estimating Trotter Approximation Errors to Optimize Hamiltonian Partitioning for Lower Eigenvalue ErrorsTrotter approximation in conjunction with Quantum Phase Estimation can be used to extract eigen-energies of a many-body Hamiltonian on a quantum computer. There were several ways proposed to assess…Shashank G. Mehendale, Luis A. Martínez-Martínez, Prathami Divakar Kamath et al.·Dec 20, 2023SaveLearn
Investigating Cathode Electrolyte Interphase Formation in NMC 811 Primary Particles Through Advanced 4D-STEM ACOM AnalysisThe study focuses on NMC811, a promising material for high-capacity batteries, and investigates the challenges associated with its use, specifically the formation of the Cathode Electrolyte…Kevyn Gallegos-Moncayo, Justine Jean, Nicolas Folastre et al.·Dec 20, 2023SaveLearn
Molecular Hypergraph Neural NetworksGraph neural networks (GNNs) have demonstrated promising performance across various chemistry-related tasks. However, conventional graphs only model the pairwise connectivity in molecules, failing to…Junwu Chen, Philippe Schwaller·Dec 20, 2023SaveLearn