Bogoliubov self-consistent GW and second-order Green's function methods for attractive fermionic interactionsDescribing fermionic systems with attractive interactions, such as superconductors and atomic nuclei, beyond the mean-field level remains a central challenge. In this work, we investigate the…Mauricio Rodr{í}guez-Mayorga, Johannes Tölle, Pierre-François Loos·Oct 2, 2026SaveLearn
Explainable Molecular Structure Inference from GC--MS with Diffusion Models and LLM RerankingGC--EI--MS is an important technique for analyzing volatile and semivolatile compounds in complex samples. However, conventional methods rely heavily on reference spectral library matching, limiting…Changlin Liu, Tianyu Yi, Chengchun Liu et al.·Oct 2, 2026SaveLearn
Preparation sequence controls oxygen partitioning between boron and lithium on tungstenClassical reactive molecular dynamics of boron- and lithium-conditioned tungsten surfaces show that the order in which boron and oxygen are introduced - not the boron inventory - controls surface…Predrag S Krstic, Meral Sharkass, Swarit Dwivedi et al.·Oct 2, 2026SaveLearn
Equivariant Flow Matching for Electron Density PredictionMachine learning surrogates for density functional theory (DFT) have been increasingly used to reduce the cost of first-principles calculations. In this arena, predicting real-space electron…Chenxing Liang, Chengdong Wang, Yuchao Lin et al.·Oct 2, 2026SaveLearn
libterachem.py: Modular development of electronic structure methods with graphical processing unitsWe present libterachem.py, a Python interface and method framework that facilitates development and prototyping of electronic structure methods while leveraging TeraChem's optimized graphical…Juncheng Harry Zhang, Ruiyan Wang, Andreas Erbs Hillers-Bendtsen et al.·Oct 1, 2026SaveLearn
Nonadiabatic Quantum Dynamics of Hexatriene via the Extended Hubbard-Peierls Model and Time-Dependent DMRGPropagating the electronic and nuclear degrees of freedom of a molecule simultaneously is a challenging task, because the number of vibronic states grows exponentially with system size. We use the…Timothy N. Georges, Darren J. Valentine, William Barford·Oct 1, 2026SaveLearn
PyCDFT: A Python-scriptable library for analytical evaluation of orbital conceptual density (matrix) functional theoryConceptual density functional theory (CDFT) defines chemical reactivity descriptors as derivatives of the electronic energy with respect to the number of electrons and the external potential, or…Bin Wang, Paul Geerlings, Paul W. Ayers et al.·Oct 1, 2026SaveLearn
State-selective molecular orientation by vibrational Autler-Townes adiabatic passageControl of molecular angular momentum orientation enables state-resolved studies of molecular interactions and provides a basis for quantum information processing. Here we propose all-optical…Meng-Yi Yu, Ya-Nan Lv, Cun-Feng Cheng et al.·Oct 1, 2026SaveLearn
Relativistic Hirshfeld atoms in a molecule: An information-theoretic view, with application to Drude oscillator dispersion modelsSeveral ad hoc dispersion models for density-functional theory are based on the use of Hirshfeld (or "stockholder") partition of a molecular charge density, which provides an in situ…Keegan Paice, John M. Herbert·Oct 1, 2026SaveLearn
Numerical integration of intracule pair densities with optimized multicenter gridsIntracule pair densities provide insight into electron correlation, but their routine analysis in extended systems is limited by the cost of numerical integration and the restriction of analytical…Markel Ylla, Jesus M. Ugalde, Eduard Matito et al.·Oct 1, 2026SaveLearn
Deciphering the internal conversion and triplet formation in thymine via time-resolved multi-center X-ray photoelectron spectroscopyThe photostability of DNA nucleobases relies on ultrafast nonradiative relaxation following ultraviolet excitation. In thymine, the competition between internal conversion (IC) and intersystem…Xiaojun Wang, Woojin Park, Dennis Mayer et al.·Oct 1, 2026SaveLearn
SupraTITO: Transferable Generative Molecular Dynamics for Supramolecular SystemsPeptide sequence governs both the structures formed through supramolecular assembly and the dynamics by which they emerge, but predicting either requires resolving slow collective processes among…Weilong Chen, Nuno Costa, Julija Zavadlav·Oct 1, 2026SaveLearn
Toward Long-Range Correlation Energies from Charge Fluctuations: Incorporating Exact Exchange into ACKS2ωLong-range electronic correlation can be represented in terms of coupled fluctuations of atomic charges and higher multipoles, motivating a density-response description beyond local dipolar…YingXing Cheng·Oct 1, 2026SaveLearn
Electronic Symmetry and Femtosecond Coherence Dynamics of Renner-Teller-Mixed Neutral Vibronic States in Carbon DioxideWhen non-adiabatic coupling mixes electronic states of a molecule, vibronic states of different electronic symmetry become interleaved across the same spectral region. The symmetry of these states…Eric Liu, Shashank Kumar, Siddhant Pandey et al.·Sep 30, 2026SaveLearn
Smite: A quasiclassical trajectory (QCT) program for bimolecular collisions and unimolecular dynamics on ab-initio, and machine-learned potential energy surfacesWe present Smite, a Python toolkit for quasiclassical trajectory (QCT) simulations of reactive and inelastic bimolecular collisions, unimolecular dynamics, and molecular collisions with finite…Péter Szabó, Jenne van Veerdeghem, Jérôme Loreau et al.·Sep 30, 2026SaveLearn
Smart Machine Learning for Solving the Full Electron-Nuclear Schrödinger Equation with a Quantum-Chemically Inspired Wavefunction AnsatzDirectly solving the full electron-nuclear Schrödinger equation remains one of the grand challenges in quantum mechanics. Here, we propose a quantum-chemically motivated orbital-based neural network…Yaolong Zhang, Bin Jiang, Hua Guo·Sep 30, 2026SaveLearn
Elasticity of polycrystalline davemaoite constrains its grain size in the lower mantleEarth's lower mantle hosts large low shear-velocity provinces (LLSVPs) beneath Africa and the Pacific, but their origin remains debated. Davemaoite, a major lower-mantle mineral, has been…Peiyu Zhang, Liang Yuan, Rong Huang et al.·Sep 30, 2026SaveLearn
Computing electron overlap integrals for Gausslet orbitals on cubic latticesGausslet orbitals on a cubic lattice, introduced in [Steven R. White, J. Chem. Phys. 147, 244102 (2017)], represent a localized, smooth, and systematically refineable basis set featuring a…Xianrui Yin, Fereshteh Ghasempour, Christian B. Mendl·Sep 30, 2026SaveLearn
A strategic roadmap for an atomistic machine-learning ecosystemData-driven machine learning (ML) techniques have become an essential tool in many domains of science. Their application to atomistic simulations of matter is particularly widespread and impactful.…Jörg Behler, Michele Ceriotti, Cecilia Clementi et al.·Sep 30, 2026SaveLearn
Autocata: Reaction-network-guided autonomous catalyst screening via capability-centric AIArtificial intelligence (AI) has expanded the accessible space for catalyst discovery, yet executing complex screening campaigns still requires constant human intervention to bridge high-level…Ruili Li, Rui Qi, Qingqing Mao et al.·Sep 30, 2026SaveLearn
An atom-based machine-learned dipole-moment model and application to conjugated systemsWe introduce a method for predicting the dipole moments of molecular systems by systematically decomposing the total dipole moment into the sum of atomic contributions using the wavefunction from…Yuansheng Zhao, Tamio Yamazaki, Ryohei Hosoya et al.·Sep 30, 2026SaveLearn
A Visual Understanding of Circular Dichroism Spectroscopy: The Case of Interacting ChromophoresExciton coupling shapes the photophysical and chiroptical properties of molecular aggregates, but a microscopic, real-space understanding of how intermolecular interactions generate circular…Braden M. Weight, Aaron Forde, Sergei Tretiak·Sep 30, 2026SaveLearn
Nuclear quantum effects enhance diffusion in supercooled ammonia through accelerated pyramidal inversionIn liquid ammonia, an imbalance between available hydrogen-bond donor and acceptor sites limits water-like tetrahedral connectivity, leaving sparse and short-lived associations within a densely…Minwoo Kim, Hido Woo, Taeyong Park et al.·Sep 30, 2026SaveLearn
Anomalous pressure-dependent viscosity of basaltic melts and its role in asthenosphere melt accumulationThe asthenosphere's mechanical weakness enables plate tectonics, but its origin is debated. Partial melt has been proposed to cause this softening, yet recent studies suggest that the measured…Hongkun Zeng, Peiyu Zhang, Liang Yuan et al.·Sep 30, 2026SaveLearn
RxnOptBench: Benchmarking LLMs for Reaction-Condition Optimization in Organic MethodologyChemical reaction-condition optimization -- choosing the catalyst, ligand, solvent, reagent, temperature, time, and atmosphere that jointly maximize yield and stereoselectivity -- is a central,…Lingli Ge, Yubin Wang, Junyuan Gao et al.·Sep 29, 2026SaveLearn