The cycling mechanism of manganese-oxide cathodes in zinc batteries: A theory-based approachZinc-based batteries offer good volumetric energy densities and are compatible with environmentally friendly aqueous electrolytes. Zinc-ion batteries (ZIBs) rely on a lithium-ion-like…Niklas J. Herrmann, Holger Euchner, Axel Groß et al.·Aug 7, 2023SaveLearn
Generalized Gradient Approximation Made ThermalUsing the methodology of conditional-probability density functional theory, and several mild assumptions, we calculate the temperature-dependence of the Perdew-Burke-Ernzerhof (PBE) generalized…John Kozlowski, Dennis Perchak, Kieron Burke·Aug 7, 2023SaveLearn
libMBD: A general-purpose package for scalable quantum many-body dispersion calculationsMany-body dispersion (MBD) is a powerful framework to treat van der Waals (vdW) dispersion interactions in density-functional theory and related atomistic modeling methods. Several independent…Jan Hermann, Martin Stöhr, Szabolcs Góger et al.·Aug 6, 2023SaveLearn
Quantum Dynamical Approach to Predicting the Optical Pumping Threshold for Lasing in Organic MaterialsWe present a quantum dynamic study on organic lasing phenomena, which is a challenging issue in organic optoelectronics. Previously, phenomenological method has achieved success in describing…Bin Zhang, Zhigang Shuai·Aug 4, 2023SaveLearn
Bond dissociation dynamics of single molecules on Ag(111)The breaking of a chemical bond is fundamental in most chemical reactions. To understand chemical processes in heterogeneous catalysis or on-surface polymerization the study of bond dissociation in…Donato Civita, Jutta Schwarz, Stefan Hecht et al.·Aug 4, 2023SaveLearn
Molecular dynamics simulations of metal-electrolyte interfaces under potential controlThe interfaces between metal electrodes and liquid electrolytes are prototypical in electrochemistry. That is why it is crucial to have a molecular and dynamical understating of such interfaces for…Linnéa Andersson, Chao Zhang·Aug 3, 2023SaveLearn
Reduced Scaling Real-Time Coupled Cluster TheoryReal-time coupled cluster (CC) methods have several advantages over their frequency-domain counterparts, namely, response and equation of motion CC theories. Broadband spectra, strong fields, and…Benjamin G. Peyton, Zhe Wang, T. Daniel Crawford·Aug 3, 2023SaveLearn
Data Driven Classification of Ligand Unbinding PathwaysStudying the pathways of ligand-receptor binding is essential to understand the mechanism of target recognition by small molecules. The binding free energy and kinetics of protein-ligand complexes…Dhiman Ray, Michele Parrinello·Aug 2, 2023SaveLearn
Autonomous data extraction from peer reviewed literature for training machine learning models of oxidation potentialsWe present an automated data-collection pipeline involving a convolutional neural network and a large language model to extract user-specified tabular data from peer-reviewed literature. The pipeline…Siwoo Lee, Stefan Heinen, Danish Khan et al.·Aug 1, 2023SaveLearn
Confidence Interval and Uncertainty Propagation Analysis of SAFT-type Equations of StateThermodynamic models and, in particular, SAFT-type equations are vital in characterizing complex systems. This paper presents a framework for sampling parameter distributions in PC-SAFT and SAFT-VR…Pierre J. Walker, Simon Mueller, Irina Smirnova·Jul 31, 2023SaveLearn
Understanding Dynamics in Coarse-Grained Models: III. Roles of Rotational Motion and Translation-Rotation Coupling in Coarse-Grained DynamicsThis paper series aims to establish a complete correspondence between fine-grained (FG) and coarse-grained (CG) dynamics by way of excess entropy scaling (introduced in Paper I). While Paper II…Jaehyeok Jin, Eok Kyun Lee, Gregory A. Voth·Jul 31, 2023SaveLearn
Molecular Hessian matrices from a machine learning random forest regression algorithmIn this article we present a machine learning model to obtain fast and accurate estimates of the molecular Hessian matrix. In this model, based on a random forest, the second derivatives of the…Giorgio Domenichini, Christoph Dellago·Jul 31, 2023SaveLearn
Pulse Sequences to Observe NMR Coupled Relaxation in AXn Spin SystemsNMR pulse sequences that are modifications of the HSQC experiment are proposed to observe 13C-coupled relaxation in AX, AX2, and AX3 spin systems. 13CH and…Russell A. Brown·Jul 31, 2023SaveLearn
Automated Preparation of Nanoscopic Structures: Graph-Based Sequence Analysis, Mismatch Detection, and pH-Consistent Protonation with Uncertainty EstimatesStructure and function in nanoscale atomistic assemblies are tightly coupled, and every atom with its specific position and even every electron will have a decisive effect on the electronic…Katja-Sophia Csizi, Markus Reiher·Jul 30, 2023SaveLearn
Theory of expansion and compression of polymeric materialsWe extend classical Flory-Rehner theory for the expansion and compression of porous materials such as cross-linked polymer networks. The theory includes volume exclusion, affinity with the solvent,…P. M. Biesheuvel, H. Fan, M. Elimelech·Jul 30, 2023SaveLearn
Electron thermalization length in solid para-hydrogen at low-temperatureWe report the first ever measurements of the thermalization length of low-energy electrons injected into solid para-hydrogen at a temperature \(T≈ 2.8\,\)K. The use of the pulsed Townsend…A. F. Borghesani, G. Carugno, G. Messineo et al.·Jul 29, 2023SaveLearn
Lessons in Reproducibility: Insights from NLP Studies in Materials ScienceNatural Language Processing (NLP), a cornerstone field within artificial intelligence, has been increasingly utilized in the field of materials science literature. Our study conducts a…Xiangyun Lei, Edward Kim, Viktoriia Baibakova et al.·Jul 28, 2023SaveLearn
First-Principles Approach for Coupled Quantum Dynamics of Electrons and Protons in Heterogeneous SystemsThe coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical systems and…Jianhang Xu, Ruiyi Zhou, Tao E. Li et al.·Jul 28, 2023SaveLearn
Understanding the Anomalous Diffusion of Water in Aqueous Electrolytes Using Machine Learned PotentialsThe diffusivity of water in aqueous cesium iodide solutions is larger than that in neat liquid water, and vice versa for sodium chloride solutions. Such peculiar ion-specific behavior, called…Nikhil V. S. Avula, Michael L. Klein, Sundaram Balasubramanian·Jul 28, 2023SaveLearn
Evolutionary Monte Carlo of QM properties in chemical space: Electrolyte designOptimizing a target function over the space of organic molecules is an important problem appearing in many fields of applied science, but also a very difficult one due to the vast number of possible…Konstantin Karandashev, Jan Weinreich, Stefan Heinen et al.·Jul 28, 2023SaveLearn
On the importance and challenges of modelling extraterrestrial photopigments via density-functional theoryThe emergence of oxygenic photosynthesis was a major event in Earth's evolutionary history and was facilitated by chlorophylls (a major category of photopigments). The accurate modelling of…Dorothea Illner, Manasvi Lingam, Roberto Peverati·Jul 28, 2023SaveLearn
Molecular modeling of interfacial properties of the hydrogen+water+decane mixture in three-phase equilibriumThe understanding of geochemical interactions between H2 and geofluids is of great importance for underground H2 storage but requires further study. We report the first investigation on the…Yafan Yang, Jingyu Wan, Jingfa Li et al.·Jul 28, 2023SaveLearn
Spin Coupling Effect on Geometry-Dependent X-ray Absorption of DiradicalsWe theoretically investigate the influence of diradical electron spin coupling on the time-resolved X-ray absorption spectra of the photochemical ring opening of furanone. We predict geometry…Scott M. Garner, Eric A. Haugen, Stephen R. Leone et al.·Jul 27, 2023SaveLearn
A comprehensive guide for measuring total vanadium concentration and state of charge of vanadium electrolytes using UV-Visible spectroscopyThis paper presents an exhaustive how-to guide on measuring the total vanadium concentration and state of charge of vanadium electrolytes using UV-Visible spectroscopy. The study is provided with an…Ange A. Maurice, Alberto E. Quintero, Marcos Vera·Jul 27, 2023SaveLearn
Understanding the polaritonic ground state in cavity quantum electrodynamicsMolecular polaritons arise when molecules interact so strongly with light that they become entangled with each other. This light-matter hybridization alters the chemical and physical properties of…Tor S. Haugland, John P. Philbin, Tushar K. Ghosh et al.·Jul 27, 2023SaveLearn