Socrates-Mol: Self-Oriented Cognitive Reasoning through Autonomous Trial-and-Error with Empirical-Bayesian Screening for MoleculesMolecular property prediction is fundamental to chemical engineering applications such as solvent screening. We present Socrates-Mol, a framework that transforms language models into empirical…Xiangru Wang, Zekun Jiang, Heng Yang et al.·Nov 14, 2025SaveLearn
Enhanced sensitivity to variations of fundamental constants in highly charged molecules from analytic perturbation theoryQuasi-forbidden electronic transitions in atoms and vibronic transitions between quasi-degenerate states in molecules serve as powerful probes of hypothetical temporal variations of fundamental…Carsten Zülch, Konstantin Gaul, Robert Berger·Nov 13, 2025SaveLearn
Analytical Nuclear Gradients for the Multiconfigurational Self-Consistent Field Method Coupled with the Polarizable Fluctuating Charges ModelThe multiscale model combining the multiconfigurational self-consistent field (MCSCF) method with the fully atomistic polarizable Fluctuating Charges (FQ) force field (J. Chem. Theory Comput. 2024,…Francesco Mazza, Marco Trinari, Chiara Sepali et al.·Nov 13, 2025SaveLearn
Beyond Born-Oppenheimer Time-Dependent Density Functional TheoryWe formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent…Chen Li, Ryan Requist, E. K. U. Gross·Nov 13, 2025SaveLearn
Solvaformer: an SE(3)-equivariant graph transformer for small molecule solubility predictionAccurate prediction of small molecule solubility using material-sparing approaches is critical for accelerating synthesis and process optimization, yet experimental measurement is costly and many…Jonathan Broadbent, Michael Bailey, Mingxuan Li et al.·Nov 12, 2025SaveLearn
Orbital-Optimized Unitary Coupled Cluster for Indirect Nuclear Spin-Spin Coupling Constants within a Quantum Linear Response FrameworkWe present a quantum linear response (qLR) approach within an active-space framework for computing indirect nuclear spin-spin coupling constants, a key ingredient in NMR spectra predictions. The…Juliane H. Fuglsbjerg, Peter Reinholdt, Erik Kjellgren et al.·Nov 12, 2025SaveLearn
A Molecular Density Functional Theory of aqueous electrolytic solutionWe propose a generalisation of molecular density functional theory to describe inhomogeneous solvent mixture, with the objective of modelling electrolytic solutions. Two electrolytic models are…Guillaume Jeanmairet, Luc Belloni, Daniel Borgis·Nov 12, 2025SaveLearn
Field theoretic atomistics: Learning thermodynamic and variational surrogate to density functional theoryThe Hohenberg-Kohn (HK) theorem -- the bedrock of density functional theory (DFT) -- establishes a universal map from the external potential to the energy. It also relates the electron density and…Sambit Das, Bikash Kanungo, Arghadwip Paul et al.·Nov 11, 2025SaveLearn
Nuclear spin relaxation in zero- to ultralow-field magnetic resonance spectroscopyNuclear-magnetic-resonance experiments can interrogate a broad spectrum of molecular-tumbling regimes and can accurately measure interatomic distances in solution with sub-nanometer resolution. In…Florin Teleanu, Anne M. Fabricant, Chengtong Zhang et al.·Nov 11, 2025SaveLearn
Insights into Symmetry and Substitution Patterns Governing Singlet-Triplet Energy Gap in the Chemical Space of AzaphenalenesMolecules that violate Hund's rule by exhibiting an inverted singlet-triplet gap (STG), where the first excited singlet (S1) lies below the triplet (T1), are rare but hold great promise as…Atreyee Majumdar, Raghunathan Ramakrishnan·Nov 11, 2025SaveLearn
Nanobubble size controls gas hydrate nucleation in supercooled waterGas hydrates are crystalline compounds formed when water molecules encapsulate guest gas molecules under high pressure and low temperatures. They have gained significant interest due to their…Ramkhelavan Kanaujiya, Atanu K. Metya, Rajnish Kumar et al.·Nov 11, 2025SaveLearn
Quantum-centric machine learning for molecular dynamicsAccurate and efficient prediction of electronic wavefunctions is central to ab initio molecular dynamics (AIMD) and electronic structure theory. However, conventional ab initio methods require…Yanxian Tao, Lingyun Wan, Xiongzhi Zeng et al.·Nov 11, 2025SaveLearn
Genetically encoding stimulated Raman-scattering probes for cell imaging using infrared fluorescent proteinsStimulated Raman scattering (SRS) microscopy offers great potential to surpass fluorescent-based approaches, owing to the sharp linewidth of Raman vibrations amenable to super-multiplex cell imaging,…David Regan, Ozan Aksakal, Athena Zitti et al.·Nov 11, 2025SaveLearn
Optimized tandem catalyst patterning for CO2 reduction flow reactorsTandem catalysis involves two or more catalysts arranged in proximity within a single reaction vessel, with the aim of synergistically aligning the catalysts' reaction pathways to maximize overall…Jack Guo, Thomas Roy, Nitish Govindarajan et al.·Nov 10, 2025SaveLearn
Seniority-Zero Canonical Transformation Theory: Reducing Truncation Error with Late TruncationWe show how to add the effects of residual electron correlation to a reference seniority-zero wavefunction by making a unitary transformation of the true electronic Hamiltonian into seniority-zero…Daniel F. Calero-Osorio, Paul W. Ayers·Nov 10, 2025SaveLearn
Offset-Free Robust Nonlinear Control Using Data-Driven Model: A Nonlinear Multi-Model Computationally Efficient ApproachRobust model predictive control (MPC) aims to preserve performance under model-plant mismatch, yet robust formulations for nonlinear MPC (NMPC) with data-driven surrogates remain limited. This work…Carine Menezes Rebello, Erbet Almeida Costa, Idelfonso B. R. Nogueira·Nov 10, 2025SaveLearn
Electron-nucleus Araki-Sucher correction in the hydrogen molecule isotopologuesThe quantum electrodynamic Araki-Sucher correction arising from the interaction between electrons and nuclei is calculated for rovibrational energy levels of the hydrogen molecule and its…Jacek Komasa·Nov 10, 2025SaveLearn
Mamba-driven multi-perspective structural understanding for molecular ground-state conformation predictionA comprehensive understanding of molecular structures is important for the prediction of molecular ground-state conformation involving property information. Meanwhile, state space model (e.g., Mamba)…Yuxin Gou, Aming Wu, Richang Hong et al.·Nov 10, 2025SaveLearn
Modeling the precipitation distribution by radius and pore size during drying of an impregnated sphereThe process of preparing heterogeneous catalysts on porous supports includes a drying stage, in which the porous material, impregnated with an aqueous solution of the catalyst precursor, is dried,…N. V. Peskov·Nov 9, 2025SaveLearn
A reduced-cost third-order algebraic diagrammatic construction based on state-specific frozen natural orbitals: Application to the electron-attachment problemWe have developed a reduced-cost non-Dyson third-order algebraic diagrammatic construction theory for the electron-attachment problem based on state-specific frozen natural orbitals. Density fitting…Tamoghna Mukhopadhyay, Kamal Majee, Achintya Kumar Dutta·Nov 8, 2025SaveLearn
Unifying Decoherence and Phase Evolution in Mixed Quantum-Classical Dynamics through Exact FactorizationWe propose mixed quantum-classical equations of motion that unify electronic coherence and phase evolution simultaneously within the exact factorization framework. Our derivation shows that…Jong-Kwon Ha, Seong Ho Kim, Seung Kyu Min·Nov 8, 2025SaveLearn
Performance of Automatic Active Space Selection for Electronic Excitation EnergiesComputation of electronic spectra is one of the most important applications of methods capturing static electron correlation, including complete-active-space self-consistent field (CASSCF) and…Reza G. Shirazi, Alexander Zech, Peter Pinski et al.·Nov 7, 2025SaveLearn
Baker-Campbell-Hausdorff expansion in creation-only coupled clusterWe study the properties of the exponential ansatz formed by strings of creation operators. We discuss the conditions under which we can recover a structure similar to traditional coupled cluster…Ramón Alain Miranda-Quintana·Nov 7, 2025SaveLearn
Differentiable Electrochemistry: A paradigm for uncovering hidden physical phenomena in electrochemical systemsDespite the long history of electrochemistry, there is a lack of quantitative algorithms that rigorously correlate experiment with theory. Electrochemical modeling has had advanced across empirical,…Haotian Chen, Chenyang Huang, Alexander Rodríguez et al.·Nov 7, 2025SaveLearn
Bayesian learning for accurate and robust biomolecular force fieldsMolecular dynamics is a valuable tool to probe biological processes at the atomistic level - a resolution often elusive to experiments. However, the credibility of molecular models is limited by the…Vojtech Kostal, Brennon L. Shanks, Pavel Jungwirth et al.·Nov 7, 2025SaveLearn