Intrinsic Matching Frustration in Fluctuating Finite SystemsWe show that matching between interacting constituents is intrinsically incomplete in finite systems due to equilibrium fluctuations. While fluctuations in finite populations are a well-established…Leonid Rubinovich, Micha Polak·Jul 3, 2026SaveLearn
AquaGen: Scaling generative models to molecular dynamics precision on thousands of atomsWe present AquaGen, the first all-atom, explicit solvent, periodic-boundary-condition-aware generative model that produces molecular configurations from the Boltzmann distribution at a fraction of…Emmanuel Bengio, Sanjeev Raja, Yui Tik Pang et al.·Jul 3, 2026SaveLearn
Photo-thermal 2D spectroscopy: a different type of actionAdvances in multidimensional spectroscopy have seen the rise of action detection, where coherent response is encoded into incoherent signals. These are typically proportional to the excited-state…Pavel Malý, Xiaoji G. Xu, Tomáš Mančal·Jul 3, 2026SaveLearn
Improving Jet A-1 Thermal-Oxidative Stability through Selective Removal of Unwanted Trace Species via 3.7 Å Chabazite FiltrationThe thermal stability of Jet A-1 fuel is strongly affected by trace heteroatomic species that promote thermal oxidative deposit formation, as well as antioxidant additives such as butylated…Morteza Roostaeinia, Ehsan Alborzi, Xue Yong et al.·Jul 3, 2026SaveLearn
Chemical applicability of π-Sombor indexThe Sombor index (SO) and the modified Sombor index (m SO) are two closely related vertex-degree-based graph invariants. Both were introduced in the early 2020s and have found diverse…Monika S, H. M. Nagesh·Jul 3, 2026SaveLearn
Nuclear-Electronic Quantum Dynamics in a Plasmonic NanocavityPlasmonic nanocavities are a promising platform for strong light-matter coupling and enhanced spectroscopies at the single-molecule level. These nanoscale environments are challenging to model due to…Jonathan H. Fetherolf, Tim Duong, Tao E. Li et al.·Jul 3, 2026SaveLearn
FastCSP: Accelerated Molecular Crystal Structure Prediction with Universal Model for AtomsMolecular crystal structure prediction (CSP) is essential for applications in pharmaceuticals and organic electronics. However, CSP remains challenging and computationally intensive due to the need…Vahe Gharakhanyan, Yi Yang, Luis Barroso-Luque et al.·Jul 3, 2026SaveLearn
Q-Score: A Quantum-Native Scoring Function for Molecular DockingMolecular docking predicts how a small molecule binds to a protein and is a key bottleneck in drug discovery. Classical scoring functions sum empirical pairwise contacts, blind to quantum-mechanical…Kangyu Zheng, Yidong Zhou, Ruihao Li et al.·Jul 2, 2026SaveLearn
Auditing Haldane Consistency in Reversible Enzyme Kinetics: A Curated Two-Sided Backbone and a Labeled Fold-Error BenchmarkReversible enzyme kinetic constants can be audited through the Haldane relation: the apparent equilibrium constant implied by the rate law should match biochemical thermodynamics under matched…Megan Simons, Jonathan Washburn·Jul 2, 2026SaveLearn
A self-adaptive tube restraint for free-energy calculations along path collective variablesPath collective variables (PCVs) reduce a high-dimensional transition to a progress coordinate, s, and an orthogonal distance, z. Computing the free energy along s often requires restraining z, so…Radu A. Talmazan, Cheng Giuseppe Chen, Chenyu Tang et al.·Jul 2, 2026SaveLearn
Molecular interpretability of the bulk electrochemical impedance of concentrated electrolytesElectrochemical impedance spectroscopy (EIS) is a widely used technique to understand time-dependent response and relaxation under applied voltage. While these spectra contain a wealth of…Connie J. Fairchild, Stephen J. Cox, Benjamin Rotenberg et al.·Jul 2, 2026SaveLearn
On the Symplectic Propagation of the Spin-MInt Algorithm for Non-Adiabatic Quantum DynamicsMapping methods are often used for the numerical simulation of nonadiabatic systems by propagating classical mapping variable trajectories. A recently popularised mapping method is spin-mapping,…James R. Rampton, Lauren E. Cook, Timothy J. H. Hele·Jul 2, 2026SaveLearn
Benchmarking SOPPA-based methods for the calculation of static and dynamic polarizabilitiesStatic and frequency-dependent polarizabilities were computed for 41 molecules using RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), and SOPPA(CCSD) with the aug-cc-pVTZ basis set and benchmarked…Joep van den Brink, Michael Hilding Estes, Stephan P. A. Sauer·Jul 2, 2026SaveLearn
On intermolecular interactions in the Hamiltonian used in polaritonic chemistryExperiments have shown that strong coupling between molecular excitations and a mode of a Fabry--Pérot cavity can significantly alter molecular properties, such as reaction rates and equilibrium…Marit R. Fiechter, Mark Kamper Svendsen·Jul 2, 2026SaveLearn
Symmetry and Topology in Wavepacket Dynamics near Conical IntersectionsWhether topology directly shapes chemical dynamics remains an open question in theoretical chemistry. The issue arises because degeneracies of adiabatic electronic states can generate nontrivial…Christopher Daggett, Jonathan Rawlinson, Lukas Muechler·Jul 1, 2026SaveLearn
Enerzyme: A Framework for Efficient Training of Reactive Neural Network Potentials for Enzyme Catalysis with Application to MethyltransferasesQuantum mechanical (QM) cluster models provide an effective framework for mechanistic studies of enzymatic reactions but remain computationally demanding. Neural network potentials (NNPs) offer a…Weiliang Luo, Heather J. Kulik·Jul 1, 2026SaveLearn
High-performance parallel implementation of high-order coupled-cluster theoriesHigh-order coupled-cluster theories with iterative triples (CCSDT), perturbative quadruples [CCSDT(Q)], and iterative quadruples (CCSDTQ) provide benchmark-quality correlation energies, but their…Yu Jin, Christopher Hillenbrand, Timothy C. Berkelbach et al.·Jul 1, 2026SaveLearn
Dynamics of charge fluctuations in nanocapacitors: effects of salt concentration and electrode metallicity from Brownian dynamicsElectric double-layer capacitors (EDLCs) rely on the dynamical response of confined electrolytes to store and release charge, yet the interplay between ion transport, electrostatic interactions, and…Paul Desmarchelier, Benjamin Rotenberg·Jul 1, 2026SaveLearn
Real-time simulation of charge migration within the time-dependent Kohn-Sham DFTAttosecond technologies provide unique opportunities to study electron dynamics and electron correlation on their intrinsic timescales. From a theoretical perspective, this places strong constraints…Rajarshi Sinha-Roy, Clément Guiot du Doignon, Evan Munaro-Langloÿs et al.·Jul 1, 2026SaveLearn
Inelastic electron scattering induced quantum coherence: isotope effectRecent discoveries of electron-induced coherence in both resonant and non-resonant interactions have introduced new perspectives in the field. In non-resonant processes, coherence has been observed…Akshay Kumar, Vaibhav S. Prabhudesai·Jul 1, 2026SaveLearn
TRIDS: AI-native molecular docking framework for accelerating high-throughput virtual screening with physically valid binding posesMolecular docking is a cornerstone of drug discovery for unveiling the mechanism of ligand-receptor interactions. With the recent advances of deep learning (DL), AI-powered molecular docking methods…Xuhan Liu, Baohua Zhang, Yue Xue et al.·Jul 1, 2026SaveLearn
Quantum Thermodynamics of Electron Transport along Chains of Redox CentersIntramolecular electron transport in biological systems is typically described as a diffusive hopping process, according to the semi-classical rate theories of Marcus and Hopfield combined with…Fabrizio Cleri, Ralf Blossey, Stefano Giordano·Jun 30, 2026SaveLearn
Irreducible Representations as Multireference Indicators for Diradicaloid SystemsMultireference behavior in molecules often arises when a small gap between frontier orbitals results in mixing of closed and open-shell configurations. Standard multireference diagnostics of this…Emmalyn A. Sarver, Lukas Muechler·Jun 30, 2026SaveLearn
A differential derivation of the Obara-Saika relation for Gaussian electron repulsion integralsThe Obara-Saika (OS) method is one of the most widely used techniques in quantum chemistry for evaluating electron repulsion integrals (ERIs) via a set of recurrence relations that build higher…Charles C. Forgy, David A. Mazziotti·Jun 30, 2026SaveLearn
Resonant and collective modification of London dispersion interactions under vibrational strong couplingExperiments have shown that, by tuning a microcavity to resonance with a vibrational mode of the molecules contained within it, one can modify chemical properties, such as reaction rates. This gives…Marit R. Fiechter, Jeremy O. Richardson·Jun 30, 2026SaveLearn