Thermodynamics Reconstructed from Information Theory:An Axiomatic Framework via Information-Volume Constraints and Path-Space KL DivergenceWe develop an axiomatic reconstruction of thermodynamics based entirely on two primitive components: a description of what aspects of a system are observed and a reference measure that encodes the…Tatsuaki Tsuruyama·Dec 31, 2025SaveLearn
Bridging Visual Intuition and Chemical Expertise: An Autonomous Analysis Framework for Nonadiabatic Dynamics Simulations via Mentor-Engineer-Student CollaborationAnalyzing nonadiabatic molecular dynamics trajectories traditionally heavily relies on expert intuition and visual pattern recognition, a process that is difficult to formalize. We present VisU, a…Yifei Zhu, Jiahui Zhang, Binni Huang et al.·Dec 30, 2025SaveLearn
Assessment of First-Principles Methods in Modeling the Melting Properties of WaterFirst-principles simulations have played a crucial role in deepening our understanding of the thermodynamic properties of water, and machine learning potentials (MLPs) trained on these…Yifan Li, Bingjia Yang, Chunyi Zhang et al.·Dec 30, 2025SaveLearn
Ab Initio Melting Properties of Water and Ice from Machine Learning PotentialsLiquid water exhibits several important anomalous properties in the vicinity of the melting temperature (Tm) of ice Ih, including a higher density than ice and a density maximum at…Yifan Li, Bingjia Yang, Chunyi Zhang et al.·Dec 30, 2025SaveLearn
Surface adsorption at the thermodynamic limit using periodic DLPNO-MP2 theory: A study of CO on MgO at dilute and dense coveragesWe apply periodic domain-based local pair natural orbital second-order Mller--Plesset perturbation theory (DLPNO-MP2) to probe the adsorption energy of CO on MgO(001), the consensus toy model…Andrew Zhu, Poramas Komonvasee, Arman Nejad et al.·Dec 29, 2025SaveLearn
Scale-Dependent Velocity Fluctuations Generated by Molecular CollisionsA discrete binomial random-walk description of molecular collisions is used to quantify the variance of coarse-grained velocity fields arising solely from collision-induced momentum exchange.…Tristan Barkman·Dec 29, 2025SaveLearn
Isotope Effects and the Negative Thermal Expansion Phenomena in Ice and WaterH2O is a unique substance with exceptional thermal properties arising from the subtle interplay between its electronic, phononic, and structural degrees of freedom. Of particular interest in H2O are…B. I. Min, J. -S. Kang·Dec 29, 2025SaveLearn
The Open Polymers 2026 (OPoly26) Dataset and EvaluationsPolymers-macromolecular systems composed of repeating chemical units-constitute the molecular foundation of living organisms, while their synthetic counterparts drive transformative advances across…Daniel S. Levine, Nicholas Liesen, Lauren Chua et al.·Dec 28, 2025SaveLearn
QSAR-Guided Generative Framework for the Discovery of Synthetically Viable OdorantsThe discovery of novel odorant molecules is key for the fragrance and flavor industries, yet efficiently navigating the vast chemical space to identify structures with desirable olfactory properties…Tim C. Pearce, Ahmed Ibrahim·Dec 28, 2025SaveLearn
MO-HEOM: Extending Hierarchical Equations of Motion to Molecular Orbital SpaceStudies of quantum thermal effects on molecular excitation dynamics have often relied on oversimplified models, such as energy eigenstates or low-dimensional potentials, which fail to capture the…Yankai Zhang, Yoshitaka Tanimura, So Hirata·Dec 28, 2025SaveLearn
Quantum attomicroscopy: imaging quantum chemistry in actionHow quantum electron and nuclei motions affect biomolecular chemical reactions remains a central challengeable question at the interface of quantum chemistry and biology. Ultrafast charge migration…Nikolay V. Golubev, Mohammed Th. Hassan·Dec 27, 2025SaveLearn
A novel implementation of CCSD analytic gradients using Cholesky decomposition of the two-electron integrals and Abelian point-group symmetryWe present a novel and efficient implementation of coupled-cluster with singles and doubles (CCSD) analytic gradients that combines the Cholesky decomposition (CD) of electron-repulsion integrals…Luca Melega, Tommaso Nottoli, Jürgen Gauss et al.·Dec 26, 2025SaveLearn
Thermal conductivities of monolayer graphene oxide from machine learning molecular dynamics simulationsGraphene oxide (GO) exhibits rich chemical heterogeneity that strongly influences its structural, thermal, and mechanical properties, yet quantitatively linking reduction chemistry to heat transport…Bohan Zhang, Biyuan Liu, Penghua Ying et al.·Dec 25, 2025SaveLearn
Hamiltonian-Informed Point Group Symmetry-Respecting Ansatz for Variational Quantum EigensolverSolving molecular energy levels via the Variational Quantum Eigensolver (VQE) algorithm represents one of the most promising applications for demonstrating practically meaningful quantum advantage in…Runhong He, Arapat Ablimit, Xin Hong et al.·Dec 24, 2025SaveLearn
Formal O(N3) scaling GW calculations by block tensor decomposition for large molecule systemsWithin the framework of many-body perturbation theory based on Green's functions, the GW approximation has emerged as a pivotal method for computing quasiparticle energies and excitation spectra.…Yueyang Zhang, Wei Wu, Peifeng Su·Dec 24, 2025SaveLearn
Ultraslow optical centrifuge with arbitrarily low rotational accelerationWe outline the design and characterization of a laser pulse shaper, which creates an ``ultraslow optical centrifuge'' - a linearly polarized field whose polarization vector rotates with arbitrarily…Kevin Wang, Ian MacPhail-Bartley, Cameron E. Peters et al.·Dec 23, 2025SaveLearn
Topological resolution of conical intersection seams and the coupled cluster bifurcation via mixed Hodge modulesThe rigorous description of Conical Intersections (CIs) remains the central challenge of non-adiabatic quantum chemistry. While the ``Yarkony Seam'' -- the (3N-8)-dimensional manifold of degeneracy…Prasoon Saurabh·Dec 23, 2025SaveLearn
Before We Inject: Assessing the Impact of Silica-Based Aerosols on Stratospheric Chemistry via a Kinetic Model Informed by Molecular DynamicsStratospheric aerosol injection (SAI) has been proposed as a geoengineering strategy to mitigate global warming by increasing Earth's albedo. Silica-based materials, such as diamond-doped silica…Dennis Lima, Saif Al-Kuwari, Ivan Gladich·Dec 23, 2025SaveLearn
Finite-Temperature Thermally-Assisted-Occupation Density Functional Theory, Ab Initio Molecular Dynamics, and Quantum Mechanics/Molecular Mechanics MethodsRecently, thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] has been demonstrated to be an efficient and accurate electronic structure…Shaozhi Li, Jeng-Da Chai·Dec 23, 2025SaveLearn
Validation of Quantum Computing for Transition Metal Oxide-based Automotive CatalysisQuantum computing presents a promising alternative to classical computational methods for modeling strongly correlated materials with partially filled d orbitals. In this study, we perform a…Yuntao Gu, Louis Hector, Paolo Giusto et al.·Dec 22, 2025SaveLearn
Finding the best density functionals for water: benchmarking the forcesA DFT benchmark on water including more than 50 functionals from GGA to double-hybrid levels is reported. The main metric is the accuracy of forces, allowing better structural coverage, higher…Shifan Cui·Dec 22, 2025SaveLearn
Rapid reduction of nitrophenols using reusable magnetic h-BN/Ni--NiO nanocompositesThe efficient and cost-effective conversion of nitro compounds to amines is crucial for industrial processes and environmental remediation, highlighting the growing demand for earth-abundant…Anjali Varshney, Ritesh Dubey, Sushil Kumar et al.·Dec 22, 2025SaveLearn
Phantom LAM and LLI: Resistance and Hysteresis Bias in Voltage-Curve Degradation Mode AnalysisDegradation mode analysis (DMA) is widely used to decompose capacity fade into loss of lithium inventory (LLI) and loss of active material (LAM) from low-rate voltage-capacity data. Yet the measured…Mohammed Asheruddin N, Matheus Leal De Souza, Thomas Holland et al.·Dec 22, 2025SaveLearn
Flexible Framework for Surface Hopping: From Hybrid Schemes for Machine Learning to Benchmarkable Nonadiabatic DynamicsNonadiabatic molecular dynamics is a key technique for investigating a broad range of photochemical and photophysical processes. Among the established approaches, surface hopping schemes are widely…Jakub Martinka, Mikołaj Martyka, Biman Medhi et al.·Dec 22, 2025SaveLearn
Non-Dichroic Enantio-Sensitive Chiroptical SpectroscopyChiroptical effects using circularly polarized light produce signals that change sign when switching either molecular handedness (enantiosensitivity) or the light helicity (circular dichroism). Here,…Letizia Fede, Debobrata Rajak, Chris Sparling et al.·Dec 22, 2025SaveLearn