Experimental proof of strong - mixing in the Renner-Teller and Pseudo-Jahn-Teller affected CCH+ (3) ionThe ethynyl radical cation, CCH+ (3), offers a unique system for fundamental spectroscopic studies of non-adiabatic effects due to its open-shell linear structure and the presence of a…Kim Steenbakkers, P. Bryan Changala, Weslley G. D. P. Silva et al.·Apr 10, 2026SaveLearn
Cryogenic hydrogen embrittlement of 316plus (EN 1.4420) stainless steel at 77 K and 20 KThis paper presents the first experimental characterisation of combined hydrogen-temperature effects in 316plus (EN 1.4420), a new austenitic stainless steel for liquid hydrogen (LH2) storage.…W. Li, A. Zafra, L. Armendariz et al.·Apr 9, 2026SaveLearn
Active Learning for Generalizable Detonation Performance Prediction of Energetic MaterialsThe discovery of new energetic materials is critical for advancing technologies from defense to private industry. However, experimental approaches remain slow and expensive while computational…R. Seaton Ullberg, Megan C. Davis, Jeremy N. Schroeder et al.·Apr 9, 2026SaveLearn
Crossing Seam BlockadeElectronic degeneracies and near-degeneracies including conical intersections and avoided crossings, typically accompanied by strong vibronic couplings and nonadiabatic transitions, play fundamental…Ruoxi Liu, Xiaotong Zhu, Bing Gu·Apr 9, 2026SaveLearn
The BOS-TMC Dataset: DFT Properties of 159k Experimentally Characterized Transition Metal Complexes Spanning Multiple Charge and Spin StatesWe present the Boston Open-Shell Transition Metal Complex (BOS-TMC) dataset, a set of density functional theory (DFT) properties for 159k experimentally characterized mononuclear transition metal…Aaron G. Garrison, Jacob W. Toney, Tatiana Nikolaeva et al.·Apr 8, 2026SaveLearn
Explicit Electric Potential-Embedded Machine Learning Framework: A Unified Description from Atomic to Electronic ScalesTo further develop accurate and large-scale simulations of electrochemical interfaces, we propose a unified explicit electric potential framework to simultaneously predict atomic forces and electron…Jingwen Zhou, Yawen Yu, Xuwei Liu et al.·Apr 8, 2026SaveLearn
Self-consistent Hessian-level meta-generalized gradient approximationThe -MGGA class of density functionals is formally reformulated as Hessian-level meta-generalized gradient approximations (HL-MGGAs). In contrast to standard meta-GGAs that rely on the…Pooria Dabbaghi, Juan Maria García Lastra, Piotr de Silva·Apr 8, 2026SaveLearn
Coupled-Cluster Imaginary-Time Evolution and the Coupled-Cluster Energy VarianceWe discuss a coupled-cluster formalism for carrying out imaginary-time evolution from an arbitrary reference, and study the properties of the resulting evolution trajectories. The evolution converges…Yuhang Ai, Huanchen Zhai, Garnet Kin-Lic Chan·Apr 7, 2026SaveLearn
Probing of Core Excitons in Solid NaF with Polarization-Selective Attosecond Time-Resolved Four-Wave Mixing SpectroscopyNonlinear Four-wave mixing processes are a powerful technique to unravel ultrafast dynamics in solid-state systems. Here, we employ attosecond four-wave mixing spectroscopy with one extreme…Kevin Gulu Xiong, Rafael Quintero-Bermudez, Vincent Eggers et al.·Apr 7, 2026SaveLearn
The BOS-Lig Dataset: Accurate Ligand Charges from a Consensus Approach for 66,810 Experimentally Synthesized LigandsUnderstanding ligand properties is essential for computational high-throughput screening of transition metal complexes. However, ligand properties such as net charge and other information such as…Roland G. St. Michel, Ryan J. Jang, Aaron G. Garrison et al.·Apr 7, 2026SaveLearn
Dissociative Single and Double Ionization of PyridineDissociative ionization processes of simple heterocyclic molecules like pyridine are relevant for an understanding of radiation damage processes in biological material that occur naturally in complex…Sitanath Mondal, Brendan Wouterlood, Gustavo A. Garcia et al.·Apr 7, 2026SaveLearn
Valence and Rydberg excited state bond dissociation curves of CO2 from orbital-optimized density functional calculationsCalculations of the lowest valence π* as well as the 3s and higher energy 3pσ Rydberg excited states of the CO2 molecule are carried out using density functionals with variational…Darío Barreiro-Lage, Gianluca Levi, Hannes Jonssón et al.·Apr 7, 2026SaveLearn
ORION: Unifying Top-Down and Bottom-Up Chemical Space Sampling for a Universal Organic Force FieldEmpirical force fields remain the primary tool for large-scale molecular simulation, yet their limited flexibility and transferability often hinder predictive modeling in chemically complex…Zherui Chen, Jiayu Zhang, Yuxuan Tian et al.·Apr 7, 2026SaveLearn
Does the total energy difference method for modelling core level photoemission fail for bigger molecules?The -Self-Consistent-Field () method permits calculations of core electron binding energies in materials and molecules at a modest computational cost. However, it has been reported…Marta Berholts, Tanel Käämbre, Arvo Tõnisoo et al.·Apr 7, 2026SaveLearn
Accessing the performance of CC2 for excited state dynamics: a benchmark study with pyrazineIn this work, we access the performance of RI-CC2 for ultrafast internal conversion using pyrazine as a benchmark system. We implement analytical gradients and nonadiabatic coupling vectors for…Rui-Hao Bi, Chongxiao Zhao, Ruixin Sun et al.·Apr 7, 2026SaveLearn
Two-colour coherent control of nuclear and electron dynamics in photoionization of molecular hydrogen with FEL pulsesThe extension of coherent ω-2ω control schemes, recently implemented in free-electron lasers (FELs), to molecular systems offers new opportunities to control chemical dynamics on the…Fabian Holzmeier, Alberto Gonzalez-Castrillo, Thomas M. Baumann et al.·Apr 7, 2026SaveLearn
Nonlinear signal enhancement of strongly-coupled molecules in pump-probe experimentsNonlinear spectroscopy is widely used to study the transient dynamics of molecules under strong light-matter coupling, though it remains unclear to what extent uncoupled intracavity molecules obscure…Alexander M. McKillop, Marissa L. Weichman·Apr 6, 2026SaveLearn
Information Entropy is a General-Purpose Collective Variable for Enhanced SamplingEnhanced sampling methods typically require predefined collective variables (CVs) that presuppose knowledge of reaction coordinates, restricting the discovery of unanticipated transition mechanisms…Xiangrui Li, Daniel Schwalbe-Koda·Apr 6, 2026SaveLearn
Assessing the impact of nodal surface optimization in fixed-node diffusion Monte Carlo on non-covalent interactionsDiffusion quantum Monte Carlo (DMC) and coupled cluster theory [CCSD(T)] are widely-employed benchmark methods for noncovalent interactions (NCIs). However, recent studies have reported notable…Kousuke Nakano, Benjamin X. Shi, Dario Alfè et al.·Apr 6, 2026SaveLearn
How Symmetry Governs the Dihedral Angle Dependence of Intermolecular Spin-Orbit CouplingSpin-orbit, charge-transfer intersystem crossing (SOCT-ISC) allows for the efficient production of triplet excited states in donor-acceptor (DA) dyads without the involvement of heavy atoms, for use…Antonio J. Garzon-Ramirez, Connor K. Terry Weatherly, Kyle T. Kairys et al.·Apr 6, 2026SaveLearn
PyGSC: A Python tool for correcting Kohn-Sham orbital energies by mitigating the delocalization error of density functional approximationsDensity functional approximations (DFAs) suffer from delocalization error, which limits their accuracy in predicting electron affinities (EAs), ionization potentials (IPs), and quasiparticle…Zipeng An, Xiaolong Yang, Xiao Zheng et al.·Apr 5, 2026SaveLearn
Non-Negative Least Squares Reweighting and Pruning of Quadrature Grids for Tensor HypercontractionTensor hypercontraction provides an attractive four-center two-electron repulsion integral format that can lower the scaling of many electronic structure methods while only requiring O(N2) memory.…Andreas Erbs Hillers-Bendtsen, Lixin Lu, Todd J. Martínez·Apr 4, 2026SaveLearn
Electron dynamics mediate the water-carbon π bondThe intermolecular interaction between a water molecule and the electrons in aromatic π systems--the water-π bond--lies at the heart of many chemical processes, yet its properties remain…N. LeMessurier, E. Katz, R. Pant et al.·Apr 3, 2026SaveLearn
FermiLink: A Unified Agent Framework for Multidomain Autonomous Scientific SimulationsArtificial-intelligence (AI) agent frameworks have been developed for autonomous scientific simulations, but most current agent frameworks are tailored to a single or a small set of software…Gang Meng, Andres Felipe Bocanegra Vargas, Xinwei Ji et al.·Apr 3, 2026SaveLearn
Universal Scaling and Many-Body Resurrection of Polaritonic Double-Quantum CoherencesThe ultrafast nonlinear optical response of molecular ensembles is fundamentally altered under strong light-matter coupling. To rigorously isolate the genuine many-body contributions, an exact…Maxim Sukharev·Apr 3, 2026SaveLearn