Vertical Excitation Energies of Embedded Systems: The Vertical Excitation Model (VEM) within Polarizable QM/MMPolarizable Quantum Mechanics/Molecular Mechanics (QM/MM) approaches based on fluctuating charges and dipoles (QM/FQ(Fμ)) are formulated within the state-specific Vertical Excitation Model (VEM)…Chiara Sepali, Piero Lafiosca, Linda Goletto et al.·Nov 4, 2025SaveLearn
Signal attenuation and phase evolution evaluation under the influence of nonlinear gradientAccurately analyzing NMR and MRI diffusion experimental data relies on the theoretical expression used for signal attenuation or phase evolution. In a complex system, the encountered magnetic field…Chenghao Xua, Guoxing Lin·Nov 4, 2025SaveLearn
Atom-centered electric multipole moments dynamically generated from QM/MM MD simulationsAtom-centered electric multipole moments can be extremely useful in chemistry as they enable the systematic mapping of a complex electrostatic problem to a simpler model. However, since they do not…Andrea Levy, Andrej Antalík, Jógvan Magnus Haugaard Olsen et al.·Nov 4, 2025SaveLearn
Non-adiabatic perturbation theory of the exact factorisationWe present a novel nonadiabatic perturbation theory (NAPT) for correlated systems of electrons and nuclei beyond the Born-Oppenheimer (BO) approximation. The essence of the method is to exploit the…Matisse Wei-Yuan Tu, E. K. U. Gross·Nov 3, 2025SaveLearn
Size-Consistent Adiabatic Connection Functionals via Orbital-Based Matrix InterpolationWe introduce a size-consistent and orbital-invariant formalism for constructing correlation functionals based on the adiabatic connection for density functional theory (DFT). By constructing…Kyle Bystrom, Timothy C. Berkelbach·Nov 3, 2025SaveLearn
Volumetric and viscosity data of 1-iodonaphthalene + n-alkanes mixture at (288.15-308.15) KDensity and viscosity measurements have been performed for the systems 1-iodonaphthalene + heptane, or + decane, or + dodecane, or + tetradecane over the temperature range (288.15-308.15) K and…Luis Felipe Sanz Juan Antonio González, Fernando Hevia, Daniel Lozano-Martín et al.·Nov 3, 2025SaveLearn
Spin-Adapted Neural Network Wavefunctions in Real SpaceSpin plays a fundamental role in understanding electronic structure, yet many real-space wavefunction methods fail to adequately consider it. We introduce the Spin-Adapted Antisymmetrization Method…Ruichen Li, Yuzhi Liu, Du Jiang et al.·Nov 3, 2025SaveLearn
Dynamic Modeling of Precipitation in Electrolyte SystemsThis study presents a dynamic modeling approach for precipitation in electrolyte systems, focusing on the crystallization of an aromatic amine through continuous processes. A novel model, integrating…Niklas Kemmerling, Sergio Lucia·Nov 3, 2025SaveLearn
Split-Flows: Measure Transport and Information Loss Across Molecular ResolutionsBy reducing resolution, coarse-grained models greatly accelerate molecular simulations, unlocking access to long-timescale phenomena, though at the expense of microscopic information. Recovering this…Sander Hummerich, Tristan Bereau, Ullrich Köthe·Nov 3, 2025SaveLearn
Edge Irregularity Strength: A Complementary Descriptor to Topological Indices in QSPR and QSAR StudiesIn chemical graph theory, topological indices are widely used as numerical descriptors for establishing quantitative structure-property relationships (QSPR) and quantitative structure-activity…U. Vijaya Chandra Kumar, H. M. Nagesh, Narahari N·Nov 3, 2025SaveLearn
Screening in the Heitler-London Model: Revisiting the Bonding and Antibonding States of the Hydrogen MoleculeThe present manuscript revisits one of the earliest approaches to treating molecular systems within the Schr\"odinger formalism of quantum mechanics: the Heitler-London (HL) model. Originally…Washington P. da Silva, Daniel Vieira, Jonas Maziero et al.·Nov 3, 2025SaveLearn
Multistate iterative qubit coupled cluster (MS-iQCC): a quantum-inspired, state-averaged approach to ground- and excited-state energiesWe introduce the multistate iterative qubit coupled cluster (MS-iQCC) method, a quantum-inspired algorithm that runs efficiently on classical hardware and is designed to predict both ground and…Robert A. Lang, Shashank G. Mehendale, Ilya G. Ryabinkin et al.·Nov 3, 2025SaveLearn
Design, Assessment, and Application of Machine Learning Potential Energy SurfacesPotential Energy Surfaces (PESs) are an indispensable tool to investigate, characterise and understand chemical and biological systems in the gas and condensed phases. Advances in Machine Learning…Valerii Andreichev, Sena Aydin, Kai Töpfer et al.·Nov 2, 2025SaveLearn
Delta-learned force fields for nonbonded interactions: Addressing the strength mismatch between covalent-nonbonded interaction for global modelsNoncovalent interactions--vdW dispersion, hydrogen/halogen bonding, ion-π, and π-stacking--govern structure, dynamics, and emergent phenomena in materials and molecular systems, yet…Leonardo Cázares-Trejo, Marco Loreto-Silva, Huziel E. Sauceda·Nov 1, 2025SaveLearn
Generative Modeling Enables Molecular Structure Retrieval from Coulomb Explosion ImagingCapturing the structural changes that molecules undergo during chemical reactions in real space and time is a long-standing dream and an essential prerequisite for understanding and ultimately…Xiang Li, Till Jahnke, Rebecca Boll et al.·Oct 31, 2025SaveLearn
Natural-Orbital-Based Neural Network Configuration InteractionSelective configuration interaction methods approximate correlated molecular ground- and excited states by considering only the most relevant Slater determinants in the expansion. While a recently…Louis Thirion, Yorick L. A. Schmerwitz, Max Kroesbergen et al.·Oct 31, 2025SaveLearn
Resolving the Marcus-Rehm-Weller Paradox in Electron TransferMarcus theory famously predicts that electron-transfer rates decrease once the thermodynamic driving force exceeds the reorganization energy. Yet many systems instead exhibit Rehm-Weller kinetics, in…Ethan Abraham·Oct 31, 2025SaveLearn
Evaluation of Reference Equations of State for Density Prediction in Regasified LNG Mixtures Using High-Precision Experimental DataThis study evaluates the performance of three reference equations of state (EoS), AGA8-DC92, GERG-2008, and SGERG-88, in predicting the density of regasified liquefied natural gas (RLNG) mixtures. A…Daniel Lozano-Martín, Dirk Tuma, César R. Chamorro·Oct 31, 2025SaveLearn
Magnetically Assisted Separation of Weakly Magnetic Metal Ions in Porous Media. Part 2: Numerical SimulationsWe present a numerical investigation of the magnetophoresis of metal ions in porous media under static, nonuniform magnetic fields. The multiphysics simulations couple momentum transport, mass…Muhammad Garba, Alwell Nwachukwu, Jamel Ali et al.·Oct 31, 2025SaveLearn
Benchmarking Proton Tunneling Splittings with a Wavefunction-Based Double-Well Model: Application to the Formic Acid DimerProton tunneling across hydrogen bonds is a fundamental quantum effect with implications for spectroscopy, catalysis, and biomolecular stability. While state-of-the-art instanton and path-integral…Krishna Kingkar Pathak·Oct 31, 2025SaveLearn
Analytic Computation of Vibrational Circular Dichroism Spectra Using Configuration Interaction MethodsIn this work, we present the first derivation and implementation of analytic gradient methods for the computation of the atomic axial tensors (AATs) required for simulations of vibrational circular…Brendan M. Shumberger, T. Daniel Crawford·Oct 30, 2025SaveLearn
Benchmarking Simulacra AI's Quantum Accurate Synthetic Data Generation for Chemical SciencesIn this work, we benchmark 's synthetic data generation pipeline against a state-of-the-art Microsoft pipeline on a dataset of small to large systems. By analyzing the energy quality,…Fabio Falcioni, Elena Orlova, Timothy Heightman et al.·Oct 30, 2025SaveLearn
Orbital Optimization and Neural-Network-Assisted Configuration Interaction Calculations of Rydberg StatesRydberg excited states of molecules pose a challenge for electronic structure calculations because of their highly diffuse electron distribution. Even large and elaborate atomic basis sets tend to…Gianluca Levi, Max Kroesbergen, Louis Thirion et al.·Oct 30, 2025SaveLearn
Knowledge Distillation of Noisy Force Labels for Improved Coarse-Grained Force FieldsMolecular dynamics simulations are an integral tool for studying the atomistic behavior of materials under diverse conditions. However, they can be computationally demanding in wall-clock time,…Feranmi V. Olowookere, Sakib Matin, Aleksandra Pachalieva et al.·Oct 30, 2025SaveLearn
Ring-polymer instanton theory for tunneling between asymmetric wellsInstanton theory has arisen as a practical tool for calculating tunneling splittings in molecular systems. Unfortunately, the original formulation of instanton theory fundamentally breaks down when…Marit R. Fiechter, Gabriel Laude, Jeremy O. Richardson·Oct 30, 2025SaveLearn