Time-reversible implementation of MASH for efficient nonadiabatic molecular dynamicsIn this work, we describe various improved implementations of the mapping approach to surface hopping (MASH) for simulating nonadiabatic dynamics. These include time-reversible and…J. Amira Geuther, Kasra Asnaashari, Jeremy O. Richardson·Dec 20, 2024SaveLearn
Chemical potential of the warm dense electron gas from ab initio path integral Monte Carlo simulationsWe present extensive new ab initio path integral Monte Carlo (PIMC) simulation results for the chemical potential of the warm dense uniform electron gas (UEG), spanning a broad range of…Tobias Dornheim, Michael Bonitz, Zhandos Moldabekov et al.·Dec 20, 2024SaveLearn
Selective tracking of charge carrier dynamics in CuInS2 quantum dotsCuInS2 quantum dots have been studied in a broad range of applications, but despite this, the fine details of their charge carrier dynamics remain a subject of intense debate. Two of the most…Andrés Burgos-Caminal, Brener R. C. Vale, André F. V. Fonseca et al.·Dec 19, 2024SaveLearn
Excited-State-Specific Kohn-Sham Formalism for the Asymmetric Hubbard DimerBuilding on our recent study [https://doi.org/10.1021/acs.jpclett.3c02052, J. Phys. Chem. Lett. 14, 8780 (2023)], we explore the generalization of the ground-state Kohn-Sham (KS) formalism of…Pierre-François Loos, Sara Giarrusso·Dec 19, 2024SaveLearn
Solving Crystal Structures by Carrying Out the Calculation of the Single-Atom R1 Method in a Lottery ModeAs originally designed [Zhang & Donahue (2024), Acta Cryst. A80, 2370248.], after one cycle of calculation, the single-atom R1 (sR1) method required a user to intelligently determine a partial…Xiaodong Zhang·Dec 19, 2024SaveLearn
Non-perturbative exciton transfer rate analysis of the Fenna-Matthews-Olson photosynthetic complex under reduced and oxidised conditionsTwo-dimensional optical spectroscopy experiments have shown that exciton transfer pathways in the Fenna-Matthews-Olson (FMO) photosynthetic complex differ drastically under reduced and oxidised…Hallmann Ó. Gestsson, Charlie Nation, Jacob S. Higgins et al.·Dec 18, 2024SaveLearn
Machine Learning Accelerated Descriptor Design for Catalyst Discovery in CO2 to Methanol ConversionTransforming CO2 into methanol represents a crucial step towards closing the carbon cycle, with thermoreduction technology nearing industrial application. However, obtaining high methanol yields…Prajwal Pisal, Ondrej Krejci, Patrick Rinke·Dec 18, 2024SaveLearn
η-ensemble path integral Monte Carlo approach to the free energy of the warm dense electron gas and the uniform electron liquidWe explore the recently introduced η-ensemble approach to compute the free energy directly from ab initio path integral Monte Carlo (PIMC) simulations [T.~Dornheim et al.,…Tobias Dornheim, Panagiotis Tolias, Zhandos Moldabekov et al.·Dec 18, 2024SaveLearn
Taming Multi-Domain, -Fidelity Data: Towards Foundation Models for Atomistic Scale SimulationsMachine learning interatomic potentials (MLIPs) are changing atomistic simulations in the field of chemistry and materials science. However, constructing a single universal MLIP that can accurately…Tomoya Shiota, Kenji Ishihara, Tuan Minh Do et al.·Dec 17, 2024SaveLearn
Modified UNIFAC 2.0 -- A Group-Contribution Method Completed with Machine LearningPredicting thermodynamic properties of mixtures is a cornerstone of chemical engineering, yet conventional group-contribution (GC) methods like modified UNIFAC (Dortmund) remain limited by incomplete…Nicolas Hayer, Hans Hasse, Fabian Jirasek·Dec 17, 2024SaveLearn
Ab Initio Conformational Analysis of α/β-D-Xylopyranose at Pyrolysis ConditionsXylopyranose is the principal monosaccharide unit of hemicellulose, one of the three major biopolymers of lignocellulosic biomass. Understanding its decomposition mechanism is increasingly relevant…Bernardo Ballotta, Jacopo Lupi, Leandro Ayarde-Henríquez et al.·Dec 17, 2024SaveLearn
Entropy as a Design Principle in the Photosystem II SupercomplexPhotosystem II (PSII) can achieve near-unity quantum efficiency of light harvesting in ideal conditions and can dissipate excess light energy as heat to prevent formation of reactive oxygen species…Johanna L. Hall, Shiun-Jr Yang, David T. Limmer et al.·Dec 16, 2024SaveLearn
The dark side of the forces: assessing non-conservative force models for atomistic machine learningThe use of machine learning to estimate the energy of a group of atoms, and the forces that drive them to more stable configurations, has revolutionized the fields of computational chemistry and…Filippo Bigi, Marcel Langer, Michele Ceriotti·Dec 16, 2024SaveLearn
Leveraging Machine Learning to Overcome Limitations in Quantum AlgorithmsQuantum Computing (QC) offers outstanding potential for molecular characterization and drug discovery, particularly in solving complex properties like the Ground State Energy (GSE) of biomolecules.…Laia Coronas Sala, Parfait Atchade-Adelemou·Dec 16, 2024SaveLearn
Electrostatic forces from reactive molecular orbitals driving chemical reactionsThis study offers a physics-based framework for understanding chemical reactions, unveiling the pivotal role of the occupied reactive orbital (ORO), the most stabilized occupied molecular orbital…Takao Tsuneda, Tetsuya Taketsugu·Dec 16, 2024SaveLearn
Deep Learning Aided Multi-Objective Optimization and Multi-Criteria Decision Making in Thermal Cracking Process for Olefines ProductionBackground: Multilayer perceptron (MLP) aided multi-objective particle swarm optimization algorithm (MOPSO) is employed in the present article to optimize the liquefied petroleum gas (LPG) thermal…Seyed Reza Nabavi, Mohammad Javad Jafari, Zhiyuan Wang·Dec 15, 2024SaveLearn
General-order open-shell coupled-cluster method with partial-spin adaptation II: further formulations, simplifications, implementations, and numerical resultsThis is a continuation of the previous work (arXiv:2403.10128). Additional aspects such as linear combinations of projections and hash-table canonicalizations are described. Implementations of the…Cong Wang·Dec 15, 2024SaveLearn
Double Ionization Potential Equation-of-Motion Coupled-Cluster Approach with Full Inclusion of 4-Hole-2-Particle Excitations and Three-Body ClustersThe double ionization potential (DIP) equation-of-motion (EOM) coupled-cluster (CC) method with a full treatment of 4-hole-2-particle (4h-2p) correlations and triply excited clusters, abbreviated…Karthik Gururangan, Achintya Kumar Dutta, Piotr Piecuch·Dec 14, 2024SaveLearn
Dynamic Nuclear Polarization Mechanisms using TEMPOL and trityl OX063 radicals at 1 T and 77 KA sensitivity increase of two orders of magnitude in proton (1H) and carbon (13C) spins via dynamic nuclear polarization (DNP) has been accomplished recently using a compact benchtop DNP polarizer…Ewoud Vaneeckhaute, Charlotte Bocquelet, Nathan Rougier et al.·Dec 13, 2024SaveLearn
Learning Radical Excited States from Sparse DataEmissive organic radicals are currently of great interest for their potential use in the next generation of highly efficient organic light emitting diode (OLED) devices and as molecular qubits.…Jingkun Shen, Lucy E. Walker, Kevin Ma et al.·Dec 13, 2024SaveLearn
Enhanced photoisomerization with hybrid metallodielectric cavities based on mode interferenceThe ability to control chemical reactions by coupling organic molecules to confined light in a cavity has recently attracted much attention. While most previous studies have focused on single-mode…Anael Ben-Asher, Thomas Schnappinger, Markus Kowalewski et al.·Dec 13, 2024SaveLearn
Relevant, hidden, and frustrated information in high-dimensional analyses of complex dynamical systems with internal noiseExtracting from trajectory data meaningful information to understand complex molecular systems might be non-trivial. High-dimensional analyses are typically assumed to be desirable, if not required,…Chiara Lionello, Matteo Becchi, Simone Martino et al.·Dec 12, 2024SaveLearn
Enhancing Hydrovoltaic Power Generation through Coupled Heat and Light-Driven Surface Charge DynamicsHarnessing natural evaporation offers a sustainable and untapped pathway for next-generation energy technologies. Here, we present a unified physical and experimental framework for evaporation-driven…Tarique Anwar, Giulia Tagliabue·Dec 12, 2024SaveLearn
Photoelectron Circular Dichroism of Aqueous-Phase AlanineAmino acids and other small chiral molecules play key roles in biochemistry. However, in order to understand how these molecules behave in vivo, it is necessary to study them under aqueous-phase…Dominik Stemer, Stephan Thürmer, Florian Trinter et al.·Dec 11, 2024SaveLearn
Relativistic Embedded Equation-of-Motion Coupled-Cluster Approach to the Core-Ionized States of Actinides: A Case Study of Uranyl(VI) in Cs2UO2Cl4We investigate the core-level ionization energies of the bare uranyl ion (UO22+) and its interaction with X-rays when it is hosted in the Cs2UO2Cl4 crystalline environment using a…Wilken Aldair Misael, Andre Severo Pereira Gomes·Dec 11, 2024SaveLearn