Numerically Exact Configuration Interaction at Quadrillion-Determinant ScaleThe combinatorial scaling of configuration interaction (CI) has long restricted its applicability to only the simplest molecular systems. Here, we report the first numerically exact CI calculation…Agam Shayit, Can Liao, Shiv Upadhyay et al.·May 26, 2025SaveLearn
Theoretical study on charge transfer properties of triphenylamino-ethynyl Polycyclic Aromatic Hydrocarbon derivativesThis study systematically investigates the regulation mechanisms of backbone topology (tri-/tetracyclic arenes), substitution positions, and functional groups on charge transport properties through…Zhipeng Tong, Xiaoqi Sun, Guiya Qin et al.·May 26, 2025SaveLearn
FlashMD: long-stride, universal prediction of molecular dynamicsMolecular dynamics (MD) provides insights into atomic-scale processes by integrating over time the equations that describe the motion of atoms under the action of interatomic forces. Machine learning…Filippo Bigi, Sanggyu Chong, Agustinus Kristiadi et al.·May 25, 2025SaveLearn
Nonadiabatic reactive scattering of hydrogen on different surface facets of copperDissociative chemisorption is a key process in hydrogen-metal surface chemistry, where nonadiabatic effects due to low-lying electron-hole-pair excitations may affect reaction outcomes. Molecular…Wojciech G. Stark, Connor L. Box, Matthias Sachs et al.·May 23, 2025SaveLearn
Noncollinear Spin-Flip TDDFT for Potential Energy Surface Crossings: Conical Intersections and Spin CrossingsWe recently proposed a scheme to generalize collinear functionals to the noncollinear regime, termed the multicollinear approach. The resulting noncollinear functionals preserve spin symmetry while…Xiaoyu Zhang, Tai Wang, Yi Qin Gao et al.·May 23, 2025SaveLearn
Quantum propagation scheme using Hagedorn wave packets : generalized schemeIn this study, we provide a novel wave packet propagation method that generalizes the Hagedorn approach by introducing alternative primitive basis sets that are better suited to describe different…Rabiou Issa, Kokou Mawulonmi Robert Afansounoudji, Komi Sodoga et al.·May 23, 2025SaveLearn
Fast and Accurate Charge Transfer Excitations via Nested Aufbau Suppressed Coupled ClusterModeling charge transfer well can require treating post-excitation orbital relaxations and handling medium to large molecules in realistic environments. By combining a state-specific correlation…Harrison Tuckman, Eric Neuscamman·May 22, 2025SaveLearn
Spin adaptation of the cumulant expansions of reduced density matricesWe develop a systematic framework for the spin adaptation of the cumulants of p-particle reduced density matrices (RDMs), with explicit constructions for p = 1 to 3. These spin-adapted cumulants…Julia Liebert, Christian Schilling, David A. Mazziotti·May 22, 2025SaveLearn
Accurate crystal field Hamiltonians of single-ion magnets at mean-field costThe effective crystal field Hamiltonian provides the key description of the electronic properties of single-ion magnets, but obtaining its parameters from ab initio computation is challenging. We…Linqing Peng, Shuanglong Liu, Xing Zhang et al.·May 22, 2025SaveLearn
Degradation of methylparaben by anodic oxidation, electro-Fenton, and photoelectro-Fenton using carbon felt-BDD cellIn this study, the comparative efficiency of different electrochemical advanced oxidation processes, such as anodic oxidation with electrogenerated H2O2 (AO- H2O2), electro-Fenton (EF), and its…Aline B. Trench, Nihal Oturan, Aydeniz Demir et al.·May 22, 2025SaveLearn
Spin-polarized alkali-metal trimers revisitedHomonuclear spin-polarized alkali-metal trimers in their lowest-lying electronic state are investigated theoretically. Their equilibrium geometries and binding energies are determined with the…Jiří Klimeš, Pavel Soldán·May 22, 2025SaveLearn
NeuralTSNE: A Python Package for the Dimensionality Reduction of Molecular Dynamics Data Using Neural NetworksUnsupervised machine learning has recently gained much attention in the field of molecular dynamics (MD). Particularly, dimensionality reduction techniques have been regularly employed to analyze…Patryk Tajs, Mateusz Skarupski, Jakub Rydzewski·May 22, 2025SaveLearn
Lineshapes in Pump-Probe Spectroscopy of PolaritonsForming new hybrid quasiparticles by strong light-matter coupling is a promising tool for tailoring photophysics and photochemistry of molecules. Thus, the ultrafast dynamics of polaritons formed…Luca Nils Philipp, Eva Münzel, Julian Lüttig et al.·May 22, 2025SaveLearn
Artificial Intelligence for Direct Prediction of Molecular Dynamics Across Chemical SpaceMolecular dynamics (MD) is a powerful tool for exploring the behavior of atomistic systems, but its reliance on sequential numerical integration limits simulation efficiency. We present a novel…Fuchun Ge, Yuxinxin Chen, Pavlo O. Dral·May 22, 2025SaveLearn
Symmetries and selection rules in photoelectron chiral dichroism from tailored lightPhotoelectron circular dichroism (PECD) is a method whereby randomly oriented chiral molecules are irradiated by circularly-polarized light, photoionizing electrons, which are measured in a…Ofer Neufeld·May 22, 2025SaveLearn
Exact quantum dynamics of methanol: full-dimensional ab initio potential energy surface of spectroscopic quality and variational vibrational statesThe methanol molecule is a sensitive probe of astrochemistry, astrophysics, and fundamental physics. The first-principles elucidation and prediction of its rotation-torsional-vibrational motions are…Ayaki Sunaga, Tibor Győri, Gábor Czakó et al.·May 22, 2025SaveLearn
Electro-Fenton treatment of benzophenone-4 solutions: A sustainable approach for its removal using an air-diffusion cathodeThis work reports the efficient degradation and mineralization of benzophenone-4 (BP-4), a widely used UV filter associated with endocrine-disrupting effects, via the electro-Fenton process. Key…Caio Machado Fernandes, Enric Brillas, Mauro C. Santos et al.·May 21, 2025SaveLearn
Optimization of fipronil removal via electro-Fenton using a carbon cloth air-diffusion electrodeThe electro-Fenton (EF) process using a boron-doped diamond (BDD) anode and a carbon cloth air-diffusion cathode was optimized for efficient fipronil degradation. The system achieved high H2O2…Caio Machado Fernandes, Gabriel A. Cerron-Calle, Enric Brillas et al.·May 21, 2025SaveLearn
Influences of Uncertainties in Thermodynamic Models on Pareto-optimized Dividing Wall Columns for Ideal MixturesThis article examines the effect of individual and combined uncertainties in thermodynamic models on the performance of simulated, steady-state Pareto-optimized Dividing Wall Columns. It is a…Lea Trescher, David Mogalle, Patrick Otto Ludl et al.·May 21, 2025SaveLearn
Time-dependent density-functional study of intermolecular Coulombic decay for 2a1 ionized water dimerA real-space, real-time time-dependent density functional theory (RT-TDDFT) with Ehrenfest dynamics is used to simulate intermolecular Coulombic decay (ICD) processes following the ionization of an…Kedong Wang, Cody L. Covington, Kalman Varga·May 20, 2025SaveLearn
Extending orbital-optimized density functional theory to L-edge XPS and beyond: Spin-orbit coupling via non-orthogonal quasi-degenerate perturbation theoryQuantum mechanical calculations of core electron binding energies (CEBEs) leading to 2p hole states are relevant to interpreting L-edge x-ray photo-electron spectroscopy (XPS), as well as higher…Richard Kang, Leonardo A. Cunha, Diptarka Hait et al.·May 20, 2025SaveLearn
Enhanced 133cs Triple-Quantum Excitation in Solid-State NMR of Cs-Bearing ZeolitesGeopolymers are aluminosilicate materials that exhibit effective immobilization properties for low-level radioactive nuclear waste, and more specifically for the immobilization of radioactive cesium.…Noy Vaisleib, Michal Arbel-Haddad, Amir Goldbourt·May 20, 2025SaveLearn
Nanoconfined superionic water is a molecular superionicSuperionic ice, where water molecules dissociate into a lattice of oxygen ions and a rapidly diffusing 'gas' of protons, represents an exotic state of matter with broad implications for planetary…Samuel W. Coles, Amir Hajibabaei, Venkat Kapil et al.·May 20, 2025SaveLearn
A novel approach to process TRISO nuclear fuel using plasma-aided chemistryThis paper provides a unique and to the best of our knowledge first-of-a-kind attempt to develop chemical processes that may contribute to the volume reduction of SMR TRISO-based fuels and aims at…Tobias Chemnitz, Christian Reiter, Florian Kraus et al.·May 20, 2025SaveLearn
Ionic environment-modulated nucleation and stability of multiscale nanodomains in surfactant-free microemulsionsNano-clustering occurs in the monophasic "pre-Ouzo" region of ternary liquid mixtures without the use of surfactants. This study is proposed to elucidate the nucleation and stability of multiscale…Yawen Gao, Changsheng Chen, Mingbo Li et al.·May 20, 2025SaveLearn