Atomistic Simulations of Oxide-Water Interfaces using Machine Learning PotentialsOxide-water interfaces govern a wide range of physical and chemical processes fundamental to many fields like catalysis, geochemistry, corrosion, electrochemistry, and sensor technology. Near solid…Jan Elsner, K Nikolas Lausch, Jörg Behler·Oct 30, 2025SaveLearn
Quantum Tunnelling Across Hydrogen Bonds: Proton--Deuteron Isotope Effects from a Cornell-Type Potential ModelHydrogen bonds play a pivotal role in chemistry, biology, and condensed-matter physics, where quantum tunnelling can strongly influence structure and dynamics. Isotope substitution (H →…Krishna Kingkar Pathak·Oct 30, 2025SaveLearn
Tripeptide-Dynamics from Empirical and Machine-Learned Energy FunctionsMolecular dynamics simulations for tripeptides in the gas phase and in solution using empirical and machine-learned energy functions are presented. For cationic AAA a machine-learned potential energy…Sena Aydin, Valerii Andreichev, Pantelis Maragkoudakis et al.·Oct 30, 2025SaveLearn
Ultrafast Relaxation Dynamics of Inner-Shell Vacancies in Hydrated PyrroleWe employ real-space, real-time time-dependent density functional theory (TDDFT) combined with Ehrenfest dynamics to investigate ultrafast intermolecular relaxation following inner-valence ionization…Kedong Wang, Bohui Wan, Cody L. Covington et al.·Oct 29, 2025SaveLearn
On the Connection of High-Resolution NMR Spectrum Mirror Symmetry With Spin System PropertiesA correlation between the symmetry of NMR spectra, including higher-order spectra, and the properties of the spin system has been established. It is shown that for a spectrum to be symmetric about…Dmitry A. Cheshkov, Dmitry O. Sinitsyn·Oct 29, 2025SaveLearn
A Vector-Based Algorithm for Generating Complete Balanced Reaction Sets with Arbitrary Numbers of ReagentsWe present a vector-based method to balance chemical reactions. The algorithm builds candidates in a deterministic way, removes duplicates, and always prints coefficients in the lowest whole-number…Nataliia Yilmaz, Pavlo Kozub, Svitlana Kozub·Oct 29, 2025SaveLearn
Vector-Based Approach to the Stoichiometric Analysis of Multicomponent Chemical Reactions: The Case of Black PowderThe study demonstrates the capabilities of a vector-based approach for calculating stoichiometric coefficients in chemical equations, using black powder as an illustrative example. A method is…Pavlo Kozub, Nataliia Yilmaz, Svitlana Kozub·Oct 29, 2025SaveLearn
Cross Learning between Electronic Structure Theories for Unifying Molecular, Surface, and Inorganic Crystal Foundation Force FieldsCreating a single unified interatomic potential capable of attaining ab initio accuracy across all chemistry remains a long-standing challenge in computational chemistry and materials science. This…Ilyes Batatia, Chen Lin, Joseph Hart et al.·Oct 29, 2025SaveLearn
Reactive capacitance of flat patches of arbitrary shapeWe investigate the capacity of a flat partially reactive patch of arbitrary shape to trap independent particles that undergo steady-state diffusion in the three-dimensional space. We focus on the…Denis S. Grebenkov, Raphael Maurette·Oct 29, 2025SaveLearn
FSIM: A Pedagogical and Extensible HPC Framework for the Hartree-Fock MethodEfficient computation of molecular integrals and Hartree-Fock energy remains a central topic in quantum-chemistry algorithm development. Although many sophisticated open-source packages are…Mario Hernández Vera·Oct 28, 2025SaveLearn
Amide Hydrogen Deuterium Exchange in Isotopically Mixed WatersHydrogen-deuterium exchange (HDX) of protein backbone amides provides a powerful probe of conformational dynamics. However, when experiments are performed in H2O/D2O mixtures, quantitative…Antonio Grimaldi, Michele Stofella, Billy Hobbs et al.·Oct 28, 2025SaveLearn
Electrochemical Electron Transfer: Key Concepts, Theories, and Parameterization via Atomistic SimulationsElectron transfer (ET) at electrochemical interfaces is central to energy conversion and storage, yet its theoretical and computational modeling remain active research areas. This review elucidates…Mengke Zhang, Yanxia Chen, Marko M. Melander et al.·Oct 28, 2025SaveLearn
Regularised density-potential inversion for periodic systems: application to exact exchange in one dimensionA detailed convex analysis-based formulation of density-functional theory for periodic systems in arbitrary dimensions is presented. The electron-electron interaction is taken to be of Yukawa type,…Oliver M. Bohle, Maryam Lotfigolian, Andre Laestadius et al.·Oct 28, 2025SaveLearn
From Nucleobases to DNA: Clustering-Triggered Emission and Pressure-Induced Emission EnhancementThe photophysical properties of deoxyribonucleic acid (DNA) are fundamental to life sciences and biophotonics. While previous studies have generally been restricted to fluorescence, attributing it to…Yijing Cui, Yu Song Cai, Xuchen Wang et al.·Oct 28, 2025SaveLearn
Effects of Hydrogen Transport on the Kinetic Regimes of 4-Nitrophenol Reduction by Sodium BorohydrideThe reduction of 4-nitrophenol (4-NiP) with sodium borohydride is widely used to benchmark heterogeneous catalysts, yet its kinetics are commonly oversimplified as pseudo-first-order. In reality,…Tatiana Nizkaia, Philipp Groppe, Valentin Müller et al.·Oct 28, 2025SaveLearn
eT 2.0: An efficient open-source molecular electronic structure programThe eT program is an open-source electronic structure program with emphasis on performance and modularity. As its name suggests, the program features extensive coupled cluster capabilities,…Sarai Dery Folkestad, Eirik F. Kjønstad, Alexander C. Paul et al.·Oct 28, 2025SaveLearn
Atomic and electronic structure of poly-[Ni(Salen)]: combined study by XPS, UV PES, NEXAFS and DFT methodsA detailed study of poly-[Ni(Salen)] polymer in its oxidized (Ox) and reduced (Red) states was conducted using X-ray photoelectron (XPS) and ultraviolet photoemission (UV PES) spectroscopy, near-edge…Petr M. Korusenko, Olga V. Petrova, Anatoliy A. Vereshchagin et al.·Oct 28, 2025SaveLearn
Prospects towards Paired Electrolysis at Industrial CurrentsPaired electrolysis at industrial current densities offers an energy-efficient and sustainable alternative to thermocatalytic chemical synthesis by leveraging anodic and cathodic valorization.…Lu Xia, Kaiqi Zhao, Sunil Kadam et al.·Oct 27, 2025SaveLearn
Over four minutes relaxation of pyruvate using chemically and physically induced deceleration of relaxation[1-13C]pyruvate is the most widely used tracer for hyperpolarized metabolic magnetic resonance imaging, with profound applications in tumor and inflammation diagnosis as well as treatment monitoring.…Josh P. Peters, Florin Teleanu, Huijing Zou et al.·Oct 27, 2025SaveLearn
PyTIE: A Python Program for the Evaluation of Degree-Based Topological Descriptors and Molecular EntropyWe have developed PyTIE (Python Topological Indices Expressions) which is defined as the collections of Python packages such as PyTIE D, PyTIE DS, PyTIE SMS DE, and PyTIE SMS DSE, which are…Sahaya Vijay Jeyaraj, Roy S, Govardhan S et al.·Oct 27, 2025SaveLearn
QC Lab: A Python Package for Quantum-Classical DynamicsQC Lab is an open-source Python package for QC dynamics simulations aimed to promote the development of QC algorithms, and their application to a wide variety of relevant model problems. It follows a…Alex Krotz, Ethan Byrd, Ken Miyazaki et al.·Oct 27, 2025SaveLearn
Analytic G0W0 gradients based on a double-similarity transformation equation-of-motion coupled-cluster treatmentThe accurate prediction of ionization potentials (IPs) is central to understanding molecular reactivity, redox behavior, and spectroscopic properties. While vertical IPs can be accessed directly from…Marios-Petros Kitsaras, Johannes Tölle, Pierre-François Loos·Oct 27, 2025SaveLearn
Computing Solvation Shell Dynamics and Energetics in Electron Transfer Reactions via Molecular Dynamics SimulationsMarcus theory is fundamental to describing electron transfer reactions and quantifying their rates, effectively representing the energy surface associated with an electron transfer from the reactant…Zhenyu Wang, Mira Todorova, Christoph Freysoldt et al.·Oct 25, 2025SaveLearn
Unraveling vibronic interactions in molecules functionalized with optical cycling centersWe report detailed characterization of the vibronic interactions between the first two electronically excited states, A and B, in SrOPh (Ph = phenyl, -C6H5) and its deuterated counterpart, SrOPh-d5…Pawel Wojcik, Haowen Zhou, Taras Khvorost et al.·Oct 25, 2025SaveLearn
Modeling formation and transport of clusters at high temperature and pressure gradients by implying partial chemical equilibriumA theoretical approach to describing transport of an entire ensemble of clusters with different sizes as a single species in gas has been developed. The major assumption is an existence of local…Eugene V. Stepanov, Alexander F. Gutsol·Oct 24, 2025SaveLearn