Fine-Tuning Unifies Foundational Machine-learned Interatomic Potential Architectures at ab initio AccuracyThis work demonstrates that fine-tuning transforms foundational machine-learned interatomic potentials (MLIPs) to achieve consistent, near-ab initio accuracy across diverse architectures.…Jonas Hänseroth, Aaron Flötotto, Muhammad Nawaz Qaisrani et al.·Nov 7, 2025SaveLearn
Spin covalent chemistry of carbonThis review presents the covalent chemistry of carbon within the spin-radical concept of electron interaction. Using the language of valence bond trimodality, the regions of classical spinless…E. F. Sheka·Nov 7, 2025SaveLearn
Fuzzy Neural Network Performance and Interpretability of Quantum Wavefunction Probability PredictionsPredicting quantum wavefunction probability distributions is crucial for computational chemistry and materials science, yet machine learning (ML) models often face a trade-off between accuracy and…Pedro H. M. Zanineli, Matheus Zaia Monteiro, Vinicius Francisco Wasques et al.·Nov 7, 2025SaveLearn
Fast Evaluation of Unbiased Atomic Forces in ab initio Variational Monte Carlo via the Lagrangian TechniqueAb initio quantum Monte Carlo (QMC) methods are state-of-the-art electronic structure calculations based on highly parallelizable stochastic frameworks for accurate solutions of the many-body…Kousuke Nakano, Stefano Battaglia, Jürg Hutter·Nov 7, 2025SaveLearn
Complex-Energy Second-Order Approximate Coupled-Cluster Methods for Electronic ResonancesElectronic resonances are metastable states with finite lifetimes, encountered in processes such as photodetachment, electron transmission, and Auger decay. Resonances appear in Hermitian quantum…Cansu Utku, Garrette Pauley Paran, Thomas-C. Jagau·Nov 7, 2025SaveLearn
Omics-scale polymer computational database transferable to real-world artificial intelligence applicationsDeveloping large-scale foundational datasets is a critical milestone in advancing artificial intelligence (AI)-driven scientific innovation. However, unlike AI-mature fields such as natural language…Ryo Yoshida, Yoshihiro Hayashi, Hidemine Furuya et al.·Nov 7, 2025SaveLearn
Wetting Transparency of Graphene: A macroscopic Window but Nanoscopic MirrorGraphene supported on a substrate in contact with water underpins a wide range of processes and technologies, yet its wettability remains controversial. Understanding how substrate charges and…Yongkang Wang, Yair Litman, Minhaeng Cho et al.·Nov 7, 2025SaveLearn
Non-resonant SABRE provides a new and versatile hyperpolarization approach for magnetic resonanceHyperpolarization approaches in magnetic resonance overcome the sensitivity limitations imposed by thermal magnetization and play an important role in a very wide range of modern applications. One of…Loren L. Smith, Warren S. Warren·Nov 6, 2025SaveLearn
Nonlocal van der Waals density functional made fasterA simplification of the VV10 van der Waals density functional [J. Chem. Phys. 133, 244103 (2010)] is made by an approximation of the integrand of the six-dimentional integral in terms of a few…Dimitri N. Laikov·Nov 6, 2025SaveLearn
5- and 6-membered rings: A natural orbital functional studyThe Global Natural Orbital Functional (GNOF) provides a straightforward approach to capture most electron correlation effects without needing perturbative corrections or limited active spaces…Ion Mitxelena, Juan Felipe Huan Lew-Yee, Mario Piris·Nov 6, 2025SaveLearn
Gas Mixture Diffusion and Distribution in the Porous ZIF-90 FrameworkUnderstanding how gas mixtures diffuse and distribute within porous frameworks is central to designing advanced separation and storage materials. Here, we investigate the transport and spatial…Ashok Yacham, Tarak K. Patra, Jithin John Varghese·Nov 6, 2025SaveLearn
Electron transfer in confined electromagnetic fields: a unified Fermi's golden rule rate theory and extension to lossy cavitiesWith the rapid development of nanophotonics and cavity quantum electrodynamics, there has been growing interest in how confined electromagnetic fields modify fundamental molecular processes such as…Wenxiang Ying, Abraham Nitzan·Nov 6, 2025SaveLearn
N-Mode Quantized Anharmonic Vibronic Hamiltonians for Matrix Product State DynamicsTheoretical predictions of photochemical processes are essential for interpreting and understanding spectral features. Reliable quantum dynamics calculations of vibronic systems require precise…Valentin Barandun, Nina Glaser, Markus Reiher·Nov 6, 2025SaveLearn
Encoding electronic ground-state information with variational even-tempered basis setsWe propose a system-oriented basis-set design based on even-tempered basis functions to variationally encode electronic ground-state information into molecular orbitals. First, we introduce a reduced…Weishi Wang, Casey Dowdle, James D. Whitfield·Nov 5, 2025SaveLearn
Efficient Implementation of the Spin-Free Renormalized Internally-Contracted Multireference Coupled Cluster TheoryIn this paper, an efficient implementation of the renormalized internally-contracted multreference coupled cluster with singles and doubles (RIC-MRCCSD) into the ORCA quantum chemistry program suite…Kalman Szenes, Riya Kayal, Kantharuban Sivalingam et al.·Nov 5, 2025SaveLearn
QMeCha: quantum Monte Carlo package for fermions in embedding environmentsWe present the first open access version of the QMeCha (Quantum MeCha) code, a quantum Monte Carlo (QMC) package developed to study many-body interactions between different types of quantum…Matteo Barborini, Jorge Charry, Matej Ditte et al.·Nov 5, 2025SaveLearn
Exploring the mechanisms of transverse relaxation of copper(II)-phthalocyanine spin qubitsMolecular spin qubits are promising candidates for quantum technologies, but their performance is limited by decoherence arising from diverse mechanisms. The complexity of the environment makes it…Boning Li, Yifan Quan, Xufan Li et al.·Nov 5, 2025SaveLearn
Accelerating inverse materials design using generative diffusion models with reinforcement learningDiffusion models promise to accelerate material design by directly generating novel structures with desired properties, but existing approaches typically require expensive and substantial labeled…Junwu Chen, Jeff Guo, Edvin Fako et al.·Nov 5, 2025SaveLearn
Group 13 Metals as L-Type Ligands for Transition MetalsLow-valent Group 13 fragments can serve as neutral two-electron L-type metalloligands to transition-metal (TM) centers, enabling heterometallic M-TM platforms with bonding and reactivity patterns…Hellen Videa, M. Angeles Fuentes, Antonio J. Martinez-Martinez·Nov 5, 2025SaveLearn
Parquet theory for molecular systems: Formalism and static kernel parquet approximationThe GW approximation has become a method of choice for predicting quasiparticle properties in solids and large molecular systems, owing to its favorable accuracy-cost balance. However, its accuracy…Antoine Marie, Pierre-François Loos·Nov 5, 2025SaveLearn
Modal Backflow Neural Quantum States for Anharmonic Vibrational CalculationsNeural quantum states (NQS) are a promising ansatz for solving many-body quantum problems due to their inherent expressiveness. Yet, this expressiveness can only be harnessed efficiently for treating…Lexin Ding, Markus Reiher·Nov 4, 2025SaveLearn
From Densities to Potentials: Benchmarking Local Exchange-Correlation ApproximationsUsing the Kohn-Sham (KS) inversion method of Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert densities from variational and diffusion quantum Monte Carlo (QMC) calculations to…Visagan Ravindran, Clio Johnson, Neil D. Drummond et al.·Nov 4, 2025SaveLearn
Atomistic QM/Classical Modeling of Surface-Enhanced Infrared AbsorptionWe present a multiscale quantum mechanics/classical (QM/MM) approach for modeling surface-enhanced infrared absorption (SEIRA) spectra of molecules adsorbed on plasmonic nanostructures. The molecular…Sveva Sodomaco, Piero Lafiosca, Tommaso Giovannini et al.·Nov 4, 2025SaveLearn
Single-particle detection of a semiconductor-to-metal transition by scanning dielectric microscopyHybrid nanostructures that combine semiconducting and metallic components offer great potential for photothermal therapy, optoelectronics, and sensing, by integrating tunable optical properties with…Ruben Millan-Solsona, José A. Ruiz-Torres, Carlos Moya et al.·Nov 4, 2025SaveLearn
Unlocking n-alk-1-ynes Conformers: Quantum "Trigger Finger" versus "Stiff Joint" ConformationsMolecular conformation in n-alk-1-ynes (CnA) is conventionally simplified to an all-planar structure. We report a comprehensive quantum chemical analysis revealing two near-isoenergetic rotamers at…Ioan Bâldea·Nov 4, 2025SaveLearn