Phase Space Electronic Structure Theory: From Diatomic Lambda-Doubling to Macroscopic Einstein-de Haas-doubling of diatomic molecules is a subtle microscopic phenomenon that has long attracted the attention of experimental groups, insofar as rotation of molecular nuclei induces…Linqing Peng, Tian Qiu, Nadine Bradbury et al.·Dec 15, 2025SaveLearn
Combining Molecular Dynamics and Experimental Methods for the Parametrization of Binary Carbonate-Based ElectrolytesModelling the ionic transport in battery cells requires precise parametrization of the involved electrolytes. For carbonate-based electrolytes, however, the evaluation of their parameters suffers…Lukas Lehnert, Martin Lorenz, Maria Fernanda Juarez et al.·Dec 15, 2025SaveLearn
Unraveling real-time chemical shifts in the ultrafast regimeTraditional x-ray photoelectron spectroscopy (XPS) relies upon a direct mapping between the photoelectron binding energies and the local chemical environment, which is well-characterized by an…Daniel E. Rivas, Lorenzo Paoloni, Rebecca Boll et al.·Dec 15, 2025SaveLearn
Maximum Diminished Sombor Index of Molecular Trees with a Perfect MatchingThe diminished Sombor index (DSO) of a graph G, introduced by Rajathagiri, is defined as DSO(G)=Σuv∈ Edu2+dv2du+dv, where du and dv are the degrees of…Fei Guo, Fangxia Wang·Dec 15, 2025SaveLearn
Singlet Fission among two Single MoleculesSinglet fission (SF) is a photophysical process where a singlet excitation generates two triplet excited states, enhancing exciton multiplication potentially useful for solar energy conversion. Since…Sumanta Paul, Oleksandr Yampolskyy, Zehua Wu et al.·Dec 14, 2025SaveLearn
Extended dissipaton theory for higher-order bath couplings and application to non-Condon spectroscopy with anharmonicityIn this work, we develop an extended dissipaton theory that generalizes the environmental couplings beyond the conventional linear and quadratic forms, enabling the treatment of arbitrary order of…Zi-Fan Zhu, Yu Su, Yao Wang et al.·Dec 14, 2025SaveLearn
Mechanisms of inductively coupled BCl3-plasma interaction with the GaN surfaceMechanisms of inductively coupled BCl3-plasma interaction with the GaN surfaceConsideration is given to inductively coupled BCl3-plasma (ICP) treatment of the GaN surface, which is a promising technique to get the low resistance ohmic contacts in GaN-based transistors. In some…Anton Kobelev, Nikolay Andrianov, Yuri Barsukov et al.·Dec 14, 2025SaveLearn
LibppRPA: An Open-Source Library for Particle-Particle Random Phase ApproximationThe accurate description of electron correlation and excitation energies remains a fundamental challenge in quantum chemistry. The particle-particle random phase approximation (ppRPA) has emerged as…Jincheng Yu, Jiachen Li, Chaoqun Zhang et al.·Dec 14, 2025SaveLearn
A Software Package for Generating Robust and Accurate Potentials using the Moment Tensor Potential FrameworkWe present the Plan for Robust and Accurate Potentials (PRAPs), a software package for training and using moment tensor potentials (MTPs) in concert with the Machine Learned Interatomic Potentials…Josiah Roberts, Biswas Rijal, Simon Divilov et al.·Dec 13, 2025SaveLearn
A generalized rate law for inhomogeneous system and turbulence-chemistry decoupling of reaction rate calculation in combustionIn this work, the rate law for inhomogeneous concentration distributions has been formulated, by applying spatial integration over the products of species concentrations. Reaction rates for typical…Xiang-Yuan Li, Xin-Yu Zhang, ChuanFeng Yue·Dec 13, 2025SaveLearn
When Is Nanoconfined Water Different From Interfacial Water?Water behaves very differently at surfaces and under extreme confinement, but the boundary between these two regimes has remained unclear. Despite evidence that interfacial effects persist under…Xavier R. Advincula, Christoph Schran, Angelos Michaelides·Dec 12, 2025SaveLearn
Probing voltage-induced chemical reactions and anharmonicity with a confined vacuum light fieldIn this work, we present a proof-of-concept investigation of non-equilibrium chemical reaction dynamics at a molecule-electrode interface, driven out of equilibrium by an applied votage bias and…Yaling Ke·Dec 12, 2025SaveLearn
Transfer learning of GW-Bethe-Salpeter Equation excitation energiesA persistent challenge in machine learning for electronic-structure calculations is the sharp imbalance between abundant low-fidelity data like DFT or TDDFT results and the scarcity of high-fidelity…Dario Baum, Arno Förster, Lucas Visscher·Dec 12, 2025SaveLearn
Exceptional Alkaline Methanol Electrooxidation on Bi-modified Pt3M Intermetallics: Kinetic Origins and an OH Binding Energy DescriptorThe exploration of advanced CO-free catalysts and clarifying the ambiguous kinetic origins and governing factors would undoubtedly open up opportunities to overcome the sluggish kinetics of methanol…Lecheng Liang, Hengyu Li, Shao Ye et al.·Dec 12, 2025SaveLearn
Renormalization group approach to second-order Green's function theoryIn this work, we introduce a new approach for constructing a renormalized and regularized Fock matrix for self-consistent field calculations. The scheme relies on second-order perturbation theory and…Joshua Krieger, Johannes Tölle·Dec 12, 2025SaveLearn
Basic requirements for potential differences across solid--fluid interfacesAt model water--vapor and water--solid interfaces, molecular ordering leads to charge oscillations and, thereby, to a spatially varying electrostatic potential. Atomistic simulations indicate that…David Fertig, Adrian L. Usler, Mathijs Janssen·Dec 11, 2025SaveLearn
qsGW quasiparticle and GW-BSE excitation energies of 133,885 moleculesMachine learning applications in the chemical sciences, especially when based on neural networks, critically depend on the availability of large quantities of high quality data. As they provide…Dario Baum, Arno Förster, Lucas Visscher·Dec 11, 2025SaveLearn
Frequency-Dependent Polarization Propagator Calculation for Quantum Dots Using Optimized Inverse Krylov Subspace and Folded-Spectrum MethodAccurate prediction of the frequency response of quantum dots under electromagnetic radiation is essential for investigating absorption spectra, excitonic effects, and nonlinear optical behavior in…Chandler Martin, Nicole Spanedda, Anaira Jalan et al.·Dec 10, 2025SaveLearn
Time-dependent ab_initio molecular-orbital decomposition for high-harmonic generation spectroscopyWe propose a real-time time-dependent ab_initio approach within a configuration-interaction-singles ansatz to decompose the high-harmonic generation (HHG) signal of molecules in terms of individual…Marco Marchetta, Chiara Morassut, Julien Toulouse et al.·Dec 10, 2025SaveLearn
Dark-State-Mediated Efficient Energy Trapping in a Model GFP ChromophoreThe functional properties of photoactive proteins are governed by the interplay between bright and dark excited states. While the bright states are well-studied, the dark states, which are…Elisabeth Gruber, Lars H. Andersen, Laurence H. Stanley et al.·Dec 10, 2025SaveLearn
A State-Space-View of Atom-Diatom Reactions Relevant to Rarefied Gas FlowA microscopically resolved picture of energy flow in atom-diatom collisions is essential for understanding the non-equilibrium chemistry in rarefied and hypersonic gas flow. Here, a comprehensive…Abhirami Vijayakumar, Raidel Martin-Barrios, Markus Meuwly·Dec 10, 2025SaveLearn
Deep learning of committor for ion dissociation and interpretable analysis of solvent effects using atom-centered symmetry functionsThe association and dissociation of ion pairs in water are fundamental to physical chemistry, yet their reaction coordinates are complex, involving not only interionic distance but also…Kenji Okada, Kazushi Okada, Kei-ichi Okazaki et al.·Dec 10, 2025SaveLearn
The role of charge resonances in the benzene dimerModern electronic-structure theory defines dispersion interactions as connected intramonomer excitations. Using this definition, dispersion contributions have been shown in literature to be large…Alice Balbi, Andrea Rygg Aagaard, Sarai Dery Folkestad et al.·Dec 9, 2025SaveLearn
Effect of the Gradient of the Spin-Polarization in Density Functional ApproximationsThe construction of non-empirical density functional approximations is typically guided by the satisfaction of exact constraints. An important constraint is the recovery of the gradient expansion for…Rohan Maniar, John P. Perdew·Dec 9, 2025SaveLearn
Machine learning for smell: Ordinal odor strength prediction of molecular perfumery componentsPredicting olfactory perception directly from molecular structure is central to fragrance design that plays a role in a wide range of industries, such as perfumery, food and beverage, and health…Peter Fichtelmann, Julia Westermayr·Dec 9, 2025SaveLearn