Discovery of magnetic field line dependent anisotropic chemiresistive response in Magnetite: A new piece to the puzzle of magnetoreceptionChemiresistive materials, which alter their electrical resistance in response to interactions with surrounding chemicals, are valued for their robustness, rapid detection ability and high…Pratyasha Rudra, Swastik Mondal·Oct 23, 2024SaveLearn
Accuracy of Charge Densities in Electronic Structure CalculationsAccurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the…Moritz Gubler, Moritz R. Schäfer, Jörg Behler et al.·Oct 23, 2024SaveLearn
Why does the GW approximation give accurate quasiparticle energies? The cancellation of vertex corrections quantifiedHedin's GW approximation to the electronic self-energy has been impressively successful to calculate quasiparticle energies, such as ionization potentials, electron affinities, or electronic band…Arno Förster, Fabien Bruneval·Oct 23, 2024SaveLearn
Nuclear Quantum Effects in Liquid Water Are Negligible for Structure but Significant for DynamicsIsotopic substitution, which can be realized both in experiment and computer simulations, is a direct approach to assess the role of nuclear quantum effects on the structure and dynamics of matter.…Nore Stolte, János Daru, Harald Forbert et al.·Oct 23, 2024SaveLearn
Chiral polaritonics: cavity-mediated enantioselective excitation condensationSeparation of the two mirror images of a chiral molecule, the enantiomers, is a historically complicated problem of major relevance for biological systems. Since chiral molecules are optically…Rosario R. Riso, Matteo Castagnola, Enrico Ronca et al.·Oct 22, 2024SaveLearn
Directing the Electrode-Electrolyte Interface Towards Active Nickel-Based Electrocatalysts for Oxygen Evolution ReactionA comprehensive understanding of the electrode-electrolyte interface in energy conversion systems remains challenging due to the complex and multifaceted nature of interfacial processes. This…Ben Wang, Tomohiro Fukushima, Hiro Minamimoto et al.·Oct 22, 2024SaveLearn
Generative Design of Functional Metal Complexes Utilizing the Internal Knowledge of Large Language ModelsDesigning functional transition metal complexes (TMCs) faces challenges due to the vast search space of metals and ligands, requiring efficient optimization strategies. Traditional genetic algorithms…Jieyu Lu, Zhangde Song, Qiyuan Zhao et al.·Oct 21, 2024SaveLearn
Semiclassical Nonadiabatic Molecular Dynamics for Molecular Exciton-PolaritonsWhen the interaction between a molecular system and confined light modes in an optical or plasmonic cavity is strong enough to overcome the dissipative process, hybrid light-matter states…Xinyang Li, Sergei Tretiak, Yu Zhang·Oct 21, 2024SaveLearn
Neural network distillation of orbital dependent density functional theoryDensity functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the…Matija Medvidović, Jaylyn C. Umana, Iman Ahmadabadi et al.·Oct 21, 2024SaveLearn
Random Spin Committee Approach For Smooth Interatomic PotentialsTraining interatomic potentials for spin-polarized systems continues to be a difficult task for the molecular modeling community. In this note, a proof-of-concept, random initial spin committee…Vlad Cărare, Volker L. Deringer, Gábor Csányi·Oct 21, 2024SaveLearn
Integer linear programming for unsupervised training set selection in molecular machine learningInteger linear programming (ILP) is an elegant approach to solve linear optimization problems, naturally described using integer decision variables. Within the context of physics-inspired machine…Matthieu Haeberle, Puck van Gerwen, Ruben Laplaza et al.·Oct 21, 2024SaveLearn
Partial Orientation Retrieval of Proteins From Coulomb ExplosionsSingle Particle Imaging techniques at X-ray lasers have made significant strides, yet the challenge of determining the orientation of freely rotating molecules during delivery remains. In this study,…Tomas André, Emiliano De Santis, Nicusor Timneanu et al.·Oct 21, 2024SaveLearn
Protein structure classification based on X-ray laser induced Coulomb explosionWe simulated the Coulomb explosion dynamics due to the fast ionization induced by high-intensity X-rays in six proteins that share similar atomic content and shape. We followed and projected the…Tomas André, Ibrahim Dawod, Sebastian Cardoch et al.·Oct 21, 2024SaveLearn
Large Deviation Theory Approach to Fluctuation Theorems and Landauer's Principle through Heat RedefinitionLarge deviation theory (LDT) provides a mathematical framework to quantify the probabilities of rare events in stochastic systems. In this study, we applied LDT to model a chemical reaction system…Tatsuaki Tsuruyama·Oct 21, 2024SaveLearn
Simulation-based inference of single-molecule experimentsSingle-molecule experiments are a unique tool to characterize the structural dynamics of biomolecules. However, reconstructing molecular details from noisy single-molecule data is challenging.…Lars Dingeldein, Pilar Cossio, Roberto Covino·Oct 21, 2024SaveLearn
The Association of Zn2+-SO42- and Mg2+-SO42- in Aqueous MgSO4/ZnSO4 Hybrid Electrolytes: Insights from All-Atom Molecular Dynamics Simulations Molecular Dynamics SimulationsMagnesium sulfate ( MgSO4 ) is used as an additive to reduce capacity fading in rechargeable zinc-ion batteries. This study investigates the ion pairing and solvation structure of $ …Mayank Dixit, Timir Hajari, Bhalachandra Laxmanrao Tembe·Oct 20, 2024SaveLearn
Cryogenic W-band Electron Spin Resonance Probehead with an Integral Cryogenic Low Noise AmplifierThe quest to enhance the sensitivity of electron spin resonance (ESR) is an ongoing challenge. One potential strategy involves increasing the frequency, for instance, moving from Q-band…Moamen Jbara, Oleg Zgadzai, Wolfgang Harneit et al.·Oct 19, 2024SaveLearn
State Selective Preparation and Nondestructive Detection of Trapped O2+The ability to prepare molecular ions in selected quantum states enables studies in areas such as chemistry, metrology, spectroscopy, quantum information, and precision measurements. Here, we…Ambesh Pratik Singh, Michael Mitchell, Will Henshon et al.·Oct 18, 2024SaveLearn
A Bond-Based Machine Learning Model for Molecular Polarizabilities and A Priori Raman SpectraThe use of machine learning (ML) algorithms in molecular simulations has become commonplace in recent years. There now exists, for instance, a multitude of ML force field algorithms that have enabled…Jakub K. Sowa, Peter J. Rossky·Oct 18, 2024SaveLearn
Ultrafast Processes in 1,2-Dichloroethene measured with a Universal XUV probeThe presence of two chlorine atoms in 1,2-dichloroethene allows for isomerisation around the double bond. This isomerisation can lead to rich photochemistry. We present a time-resolved pump-probe…Henry G. McGhee, Henry J. Thompson, James Thompson et al.·Oct 18, 2024SaveLearn
Force switching and potential shifting lead to significant cutoff dependence in alchemical free energiesThe accurate treatment of long-range energy terms such as van der Waals interactions is crucial for reliable free energy calculations in molecular simulations. Methods like force switching, potential…Lindsey M. Whitmore, Yalda Ramezani, Sumit Sharma et al.·Oct 18, 2024SaveLearn
Analyzing Atomic Interactions in Molecules as Learned by Neural NetworksWhile machine learning (ML) models have been able to achieve unprecedented accuracies across various prediction tasks in quantum chemistry, it is now apparent that accuracy on a test set alone is not…Malte Esders, Thomas Schnake, Jonas Lederer et al.·Oct 17, 2024SaveLearn
A foundation machine learning potential with polarizable long-range interactions for materials modellingLong-range interactions are essential determinants of chemical system behaviour across diverse environments. We present a foundation framework that integrates explicit polarizable long-range physics…Rongzhi Gao, ChiYung Yam, Jianjun Mao et al.·Oct 17, 2024SaveLearn
Path integral Monte Carlo in a discrete variable representation with Gibbs sampling: dipolar planar rotor chainIn this work, we propose a Path Integral Monte Carlo (PIMC) approach based on discretized continuous degrees of freedom and rejection-free Gibbs sampling. The ground state properties of a chain of…Wenxue Zhang, Muhammad Shaeer Moeed, Andrew Bright et al.·Oct 17, 2024SaveLearn
Many-Body Basis Set Amelioration Method for Incremental Full Configuration InteractionIncremental full configuration interaction (iFCI) is polynomial-cost approach to the FCI limit of electronic structure. This article introduces the many-body basis set amelioration (MBBSA) method,…Jeffrey P Hatch, Alan E Rask, Duy-Khoi Dang et al.·Oct 16, 2024SaveLearn