Fractional Statistics and Electron Transfer at Topological DefectsWe develop a theoretical framework for electron transfer (ET) at graphene defects, treating the surface as a Dirac cone with a localized defect state coupled to a vibrational environment. Using a…Eric R. Bittner·May 8, 2025SaveLearn
Representing spherical tensors with scalar-based machine-learning modelsRotational symmetry plays a central role in physics, providing an elegant framework to describe how the properties of 3D objects -- from atoms to the macroscopic scale -- transform under the action…Michelangelo Domina, Filippo Bigi, Paolo Pegolo et al.·May 8, 2025SaveLearn
Simulating electronic coherences induced by conical intersections using MASH: Application to attosecond X-ray spectroscopyIn this work, we employ trajectory-based simulations to predict the electronic coherences created by nonadiabatic dynamics near conical intersections. The mapping approach to surface hopping (MASH)…Daniele Furlanetto, Jeremy O. Richardson·May 8, 2025SaveLearn
Electron attachment to nitric oxide (NO) controversyWe report novel total electron scattering cross sections (TCS) from nitric oxide (NO) in the impact energy range from 1 to 15 eV by using a magnetically confined electron transmission apparatus. The…Ana I. Lozano, Juan C. Oller, Paulo Limão-Vieira et al.·May 8, 2025SaveLearn
Nonadiabatic ring-polymer instanton rate theory: a generalised dividing-surface approachConstructing an accurate approximation to nonadiabatic rate theory which is valid for arbitrary values of the electronic coupling has been a long-standing challenge in theoretical chemistry.…Rhiannon A. Zarotiadis, Joseph E. Lawrence, Jeremy O. Richardson·May 7, 2025SaveLearn
Time-Dependent Coupled-Cluster Theory of Multireference SystemsIn this work we present a coupled-cluster theory for the propagation of multireference electronic systems initiating at general quantum mechanical states. Our formalism is based on the infinitesimal…Martín A. Mosquera·May 7, 2025SaveLearn
MuAPBEK: An Improved Analytical Kinetic Energy Density Functional for Quantum ChemistryOrbital-free density functional theory (OFDFT) offers a true realization of the Hohenberg-Kohn theorems, enabling full quantum-mechanical studies of electronic systems based solely on electron…Siwoo Lee, Adji Bousso Dieng·May 7, 2025SaveLearn
Depth profiling the elemental composition with negative muons: Monte Carlo based tools for improved data analysisGildings, patinas and alteration crusts are common features of many heritage artefacts, especially for metals. Their size depends on many factors, like the manufacturing method for gildings or the…M. Cataldo, A. D Hillier, O. Cremonesi et al.·May 7, 2025SaveLearn
Effect of Rod Asymmetry on Field Distortions and Transmission Characteristics in Linear Quadrupole Mass FiltersThis article reports the appearance of the octupole and hexadecapole components in the radial potential, which are otherwise absent in a linear quadrupole mass filter of symmetric round-rod…Sukanya Jana, Santu Nath, Pintu Mandal et al.·May 7, 2025SaveLearn
Navigating Chemical Space: Multi-Level Bayesian Optimization with Hierarchical Coarse-GrainingMolecular discovery within the vast chemical space remains a significant challenge due to the immense number of possible molecules and limited scalability of conventional screening methods. To…Luis J. Walter, Tristan Bereau·May 7, 2025SaveLearn
Rapid, Broadband, Optical Spectroscopy of Cold RadicalsOptical spectroscopy of molecular radicals is an important tool in physical chemistry, and is a prerequisite for many experiments which use molecules for quantum science and precision measurement.…Ashay N. Patel, Madison I. Howard, Timothy C. Steimle et al.·May 6, 2025SaveLearn
Simulation of Pump-Push Molecular Dynamics in the Heptazine-H2O ComplexPump-push-probe spectroscopy was employed for the exploration of charge-separation processes in organic photovoltaic blends as well as for proton-coupled electron-transfer (PCET) reactions in…Sebastian V. Pios, Maxim F. Gelin, Wolfgang Domcke et al.·May 6, 2025SaveLearn
Towards Improved Quantum Machine Learning for Molecular Force FieldsThis study explores the use of equivariant quantum neural networks (QNN) for generating molecular force fields, focusing on the rMD17 dataset. We consider a QNN architecture based on previous…Yannick Couzinié, Shunsuke Daimon, Hirofumi Nishi et al.·May 6, 2025SaveLearn
Broadband Dielectric Spectroscopy on dry Poly(vinyl alcohol)/Poly(vinylidene fluoride) blends reinforced with Nano-Graphene Platelets at combined pressure and temperaturePoly(vinyl alcohol)/Poly(vinylidene fluoride) blends at mass ratio 3:1 with Nano - Graphene Platelet fillers constitute mechanically and thermally stable systems, which are used for developing…Eirini Kolonelou, Anthony N. Papathanassiou·May 6, 2025SaveLearn
A Molecular Beam Study of the (0,0) A2 <- X2+ Band of CaF IsotopologuesThis study presents an experimental determination of spectroscopic parameters for the less-abundant isotopologues 42CaF and 44CaF, alongside 40CaF, using high-resolution laser-induced…Termeh Bashiri, Phelan Yu, Nicholas R. Hutzler et al.·May 5, 2025SaveLearn
Elucidating Ion Capture and Transport Mechanisms of Preyssler Anions in Aqueous Solutions Using Biased MACE-Accelerated MD SimulationsEquilibrium and biased MACE accelerated MD simulations in aqueous solutions are performed to investigate the ion capture and transport mechanisms of the P5W30 Preyssler anion (PA) as the smallest…Quadri O. Adewuyi, Suchona Akter, Md Omar Faruque et al.·May 5, 2025SaveLearn
Complex-variable MP2 theory applied to core-vacant states for the computation of Auger spectraWe model Auger spectra using second-order M ller-Plesset perturbation (MP2) theory combined with complex-scaled basis functions. For this purpose, we decompose the complex MP2 energy of the…Florian Matz, Jan Philipp Drennhaus, Anthuan Ferino-Pérez et al.·May 5, 2025SaveLearn
A Computational Study of the Vibrational and Rotational g-Factors of the Diatomic Molecules LiH, LiF, CO, CS, SiO and SiSThe purpose of this article is to present theoretical values for the vibrational and rotational g-factors of several diatomic molecules. The calculations have been carried out at the…Anna Thorn Ekstrøm, Stephan P. A. Sauer·May 5, 2025SaveLearn
How individual vs shared coordination governs the degree of correlation in rotational vs residence times in a high-viscosity lithium electrolyteCommercially used carbonate-based electrolytes in lithium-ion batteries are susceptible to many challenges, including flammability, volatility, and lower thermal stability. Solvated ionic liquids of…Vinay Thakur, Prabhat Prakash, Raghavan Ranganathan·May 5, 2025SaveLearn
Characterizing the Role of Peierls Vibrations in Singlet Fission with the Adaptive Hierarchy of Pure StatesSinglet fission, a phenomenon in which a singlet exciton is converted to two triplet excitons, is sensitive to vibrations that perturb couplings between electronic states (i.e., Peierls vibrations).…Jacob K. Lynd, Doran I. G. B. Raccah·May 4, 2025SaveLearn
Chemical hydrodynamics of nuclear spin statesQuantum mechanical equations of motion are strictly linear in state descriptors, such as wavefunctions and density matrices, but equations describing chemical kinetics and hydrodynamics may be…Anupama Acharya, Madhukar Said, Sylwia J. Barker et al.·May 4, 2025SaveLearn
Development of machine-learned interatomic potentials to predict structure, transport, and reactivity in platinum-based fuel cellsMachine-learned interatomic potentials (MLIPs) have rapidly progressed in accuracy, speed, and data efficiency in recent years. However, training robust MLIPs in multicomponent systems still remains…Kamron Fazel, Sam Brown, Jacob Clary et al.·May 4, 2025SaveLearn
Performing all-atom molecular dynamics simulations of intrinsically disordered proteins with replica exchange solute temperingAll-atom molecular dynamics (MD) computer simulations are a valuable tool for characterizing the conformational ensembles of intrinsically disordered proteins (IDPs). IDP conformational ensembles are…Jaya Krishna Koneru, Korey M. Reid, Paul Robustelli·May 3, 2025SaveLearn
SEAMM: A Simulation Environment for Atomistic and Molecular ModelingThe Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and…Paul Saxe, Jessica Nash, Mohammad Mostafanejad et al.·May 2, 2025SaveLearn
Toward a Unified Theory of CatalysisCatalysis lies at the heart of chemical reactivity, yet its foundational principles remain fragmented across the distinct domains of homogeneous, heterogeneous, and enzymatic systems Here, we propose…Frank Nelson Crespilho·May 2, 2025SaveLearn