A Fixed-Volume Variant of Gibbs-Ensemble Monte Carlo Yields Significant Speedup in Binodal CalculationGibbs-ensemble Monte Carlo (GEMC) is a powerful method for calculating the gas-liquid binodals of simple models and small molecules, but is too demanding computationally for realistic models of…Sanbo Qin, Huan-Xiang Zhou·Dec 21, 2025SaveLearn
A Mathematical Primer on Water IceWater adopts many different crystal structures in its solid form. These provide insight into potential structures of water even in its liquid phase, and they can be used to calibrate pair potentials…L. Ridgway Scott·Dec 20, 2025SaveLearn
Super-Poissonian Squeezed Light in the Ground State of Strongly Coupled Light-matter SystemsStrong light-matter coupling enables hybrid states in which photonic and electronic degrees of freedom become correlated even in the ground state. While many-body effects in long-range dispersion…Cankut Tasci, Mohammad Hassan, Leon Orlov-Sullivan et al.·Dec 20, 2025SaveLearn
Benchmarking the Impact of Active Space Selection on the VQE Pipeline for Quantum Drug DiscoveryQuantum computers promise scalable treatments of electronic structure, yet applying variational quantum eigensolvers (VQE) on realistic drug-like molecules remains constrained by the performance…Zhi Yin, Xiaoran Li, Zhupeng Han et al.·Dec 20, 2025SaveLearn
Linear Surprisal Analysis of the H + HI -> H2 + I Abstraction Reaction: Further Demonstration of Kinematic Constraints on Product Energy DistributionsLinear surprisal analysis is applied to state-to-state experimental results for the H-atom abstraction reaction, H + HI -> H2 + I. Contrary to previously reported results that indicated that the…Benjamin Costantino, Teresa Picconatto, Mark Taczak et al.·Dec 19, 2025SaveLearn
Theory of Non-Dichroic Enantio-Sensitive Chiroptical SpectroscopyWe show that the photoelectron angular distributions produced by elliptical and cross-polarized two-color laser fields interacting with randomly oriented chiral molecules decompose into four…Andrés Ordóñez, David Ayuso, Piero Decleva et al.·Dec 19, 2025SaveLearn
Signatures of coherent energy transfer and exciton delocalization in time-resolved optical cross correlationsWe investigate how optical second-order cross correlations witness the quantum features of a prototype donor-acceptor light-harvesting unit. By considering a pair of detuned two-level emitters…Hallmann Óskar Gestsson, Alexandra Olaya-Castro·Dec 19, 2025SaveLearn
Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformationsRelative Binding Free Energy (RBFE) calculations are a cornerstone of rational hit-to-lead and lead optimization in modern drug discovery. However, the high computational cost and limited reliability…Narjes Ansari, Félix Aviat, Jérôme Hénin et al.·Dec 19, 2025SaveLearn
How back reaction, hydrogen transport, and capillarity control the performance of hydrogen release from liquid organic carriersWe derive a theoretical model to elucidate the inhibition of catalytic activity during the dehydrogenation of Liquid Organic Hydrogen Carriers (LOHC). Within our model, we account for the reversible…Tatiana Nizkaia, Thomas Solymosi, Paolo Malgaretti et al.·Dec 19, 2025SaveLearn
Direct Observation of Energy Transport Dynamics and High Thermal Conductance across Single Solid-Molecule JunctionsInterfaces play a crucial role in energy transport at the nanoscale. However, direct experimental observations of interfacial thermal conductance across molecular junctions have remained challenging…Md. Shahriar Hossain Shuvo, Xing He, Mithun Ghosh et al.·Dec 19, 2025SaveLearn
Multimer Embedding for Molecular Crystals Utilizing up to Tetramer InteractionsMolecular crystals possess a highly complex crystallographic landscape which in many cases results in the experimental observation of multiple crystal structures for the same compound. Accurate…Alexander List, A. Daniel Boese, Johannes Hoja·Dec 18, 2025SaveLearn
Ab initio Simulations of EMI-BF4 Neutral-Surface Interactions in Electrospray ThrustersElectrospray thrusters promise compact, high specific impulse propulsion for small spacecraft, yet ground characterization remains confounded by secondary species emission and incomplete diagnostics…Nicholas Laws, Elaine Petro·Dec 18, 2025SaveLearn
QMCkl: A Kernel Library for Quantum Monte Carlo ApplicationsQuantum Monte Carlo (QMC) methods deliver highly accurate electronic structure calculations but are computationally intensive. The quantum Monte Carlo kernel library (QMCkl) provides a modular,…Emiel Slootman, Vijay Gopal Chilkuri, Aurelien Delval et al.·Dec 18, 2025SaveLearn
Multi-messenger tracking of coherence loss during bond breakingCoupled electronic and nuclear motions govern chemical reactions, yet disentangling their interplay during bond rupture remains challenging. Here we follow the light-induced fragmentation of Br2…Tian Wang, Nida Haram, Zack Dube et al.·Dec 18, 2025SaveLearn
Exploring Overlapping Mechanisms of Dynamic Nuclear Polarization in Type 1b HPHT DiamondThe inhomogeneous distribution of P1 centers in type 1b HPHT diamond samples allows multiple DNP mechanisms to occur within the same crystal, resulting in complex DNP spectra. At some crystal…Brendan C. Sheehan, Margaret Hubble, Daphna Shimon et al.·Dec 17, 2025SaveLearn
Learning continuous state of charge dependent thermal decomposition kinetics for Li-ion cathodes using Kolmogorov-Arnold Chemical Reaction Neural Networks (KA-CRNNs)Thermal runaway in lithium-ion batteries is strongly influenced by the state of charge (SOC). Existing predictive models typically infer scalar kinetic parameters at a full SOC or a few discrete SOC…Benjamin C. Koenig, Sili Deng·Dec 17, 2025SaveLearn
Ab initio insights into plasmonic and strong-field contributions to H2 dissociation on silver nanoshellsModeling plasmonic catalysis by applying femtosecond laser pulses of high intensity (1013-1015 W cm-2), although justified by the time-dependent density functional theory (TDDFT)…Natalia E. Koval, J. Iñaki Juaristi, Maite Alducin·Dec 17, 2025SaveLearn
Sample-based quantum diagonalization as parallel fragment solver for the localized active space self-consistent field methodAccurately and efficiently describing strongly correlated electronic systems is a central challenge in quantum computational chemistry, with classical and quantum computers. The localized active…Qiaohong Wang, Mario Motta, Ruhee D'Cunha et al.·Dec 16, 2025SaveLearn
Multiply charged uranium monoxide as a versatile probe of fundamental physicsMultiply charged actinide molecules provide a unique platform to study fundamental physics and the chemical bond under extreme conditions. Beyond the inherently large relativistic effects associated…Jonas Stricker, Konstantin Gaul, Paul Fischer et al.·Dec 16, 2025SaveLearn
Electrodrying in nanopores: from fundamentals to iontronic and memristive applicationsIontronics is a burgeoning paradigm that employs ions in solution as information carriers for sensing and computing, e.g., in neuromorphic devices. The fundamentally different working principle as…Giovanni Di Muccio, Gonçalo Paulo, Lorenzo Iannetti et al.·Dec 16, 2025SaveLearn
Mapping the Optical Landscape of a Squaraine Molecule in the Visible and Ultraviolet Energy RangeAlthough squaraine dyes are commonly praised as candidates for light-based applications, little is known about their excited state landscape beyond the low-energy visible light region. Our work aims…Narges Taghizade, Robert Schwarzl, Frederik Leinenbach et al.·Dec 16, 2025SaveLearn
Towards Quantum Advantage in ChemistryMolecular simulations are widely regarded as leading candidates to demonstrate quantum advantage--defined as the point at which quantum methods surpass classical approaches in either accuracy or…Scott N. Genin, Ohyun Kwon, Seyyed Mehdi Hosseini Jenab et al.·Dec 15, 2025SaveLearn
Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy CalculationsFree energy calculations are widely used tools in computational chemistry, but their dependence on the assignment of partial charges during force field parametrization reduces their accuracy and…Mathias Hilfiker, Leonardo Medrano Sandonas, Alexandre Tkatchenko et al.·Dec 15, 2025SaveLearn
Chemically-Informed Machine Learning Approach for Prediction of Reactivity Ratios in Radical CopolymerizationPredicting monomer reactivity ratios is crucial for controlling monomer sequence distribution in copolymers and their properties. Traditional experimental methods of determining reactivity ratios are…Habibollah Safari, Mona Bavarian·Dec 15, 2025SaveLearn
DoNOF 2.0: A modern Open-Source Electronic Structure Program for Natural Orbital FunctionalsIn this work, we present the second version of the Donostia Natural Orbital Functional Software, an open-source program for natural orbital functional calculations. The new release incorporates…Juan Felipe Huan Lew-Yee, Ion Mitxelena, Jorge M. del Campo et al.·Dec 15, 2025SaveLearn