Electron Spin Dynamics of the Intersystem Crossing in Aminoanthraquinone Derivatives: The Spectral Telltale of Short Triplet Excited StatesHerein we studied the excited state dynamics of two bis-amino substituted anthraquinone (AQ) derivatives. Femtosecond transient absorption spectra show that intersystem crossing (ISC) takes place in…Ruilei Wang, Andrey A. Sukhanov, Yue He et al.·May 16, 2024SaveLearn
The Graph automorphism group of the dissociation microequilibrium of polyprotic acidsThe dissociation micro-states (DMS) of an N-protic acid are described using set theory notation. This facilitates the mathematical description of the dissociation micro-equilibrium (DME). In…Nicolás Salas, Justin López, Carlos A. Arango·May 15, 2024SaveLearn
Inactive Overhang in Silicon AnodesLi-ion batteries contain excess anode area to improve manufacturability and prevent Li plating. These overhang areas in graphite electrodes are active but experience decreased Li+ flux during…Aidin I. OBrien, Stephen E. Trask, Devashish Salpekar et al.·May 15, 2024SaveLearn
Spin Symmetry in Thermally-Assisted-Occupation Density Functional TheoryFor electronic systems with multi-reference (MR) character, Kohn-Sham density functional theory (KS-DFT) with the conventional exchange-correlation (xc) energy functionals can lead to incorrect spin…Yu-Yang Wang, Jeng-Da Chai·May 15, 2024SaveLearn
Impacts of Hot Electron Diffusion, Electron-Phonon Coupling, and Surface Atoms on Metal Surface Dynamics Revealed by Reflection Ultrafast Electron DiffractionMetals exhibit nonequilibrium electron and lattice subsystems at transient times following femtosecond laser excitation. In the past four decades, various optical spectroscopy and time-resolved…Xing He, Mithun Ghosh, Ding-Shyue Yang·May 15, 2024SaveLearn
Generalized quantum master equations can improve the accuracy of semiclassical predictions of multitime correlation functionsMultitime quantum correlation functions are central objects in physical science, offering a direct link between experimental observables and the dynamics of an underlying model. While experiments…Thomas Sayer, Andrés Montoya-Castillo·May 14, 2024SaveLearn
General expressions for Stevens and Racah operator equivalentsSeveral definitions of the crystal field have been used over time and their variety has lead to many misunderstandings, in both theoretical and experimental literature. Two categories of definitions…Octave Duros, Amélie Juhin, Hebatalla Elnaggar et al.·May 14, 2024SaveLearn
Extending Non-Perturbative Simulation Techniques for Open-Quantum Systems to Excited-State Proton Transfer and Ultrafast Non-Adiabatic DynamicsExcited state proton transfer is an ubiquitous phenomenon in biology and chemistry, spanning from the ultrafast reactions of photo-bases and acids to light-driven, enzymatic catalysis and…Brieuc Le Dé, Simon Huppert, Riccardo Spezia et al.·May 14, 2024SaveLearn
Multi-center decomposition of molecular densities: A numerical perspectiveIn this study, we analyze various Iterative Stockholder Analysis (ISA) methods for molecular density partitioning, focusing on the numerical performance of the recently proposed Linear approximation…YingXing Cheng, Eric Cancès, Virginie Ehrlacher et al.·May 14, 2024SaveLearn
Line intensities of CO near 1560 nm measured with absorption and dispersion spectroscopyHigh-precision line intensities are of great value in various applications, such as greenhouse gas metrology, planetary atmospheric analysis, and trace gas detection. Here we report simultaneous…Q. Huang, Y. Tan, R. -H. Yin et al.·May 14, 2024SaveLearn
Efficient Spin-Adapted Implementation of Multireference Algebraic Diagrammatic Construction Theory. I. Core-Ionized States and X-Ray Photoelectron SpectraWe present an efficient implementation of multireference algebraic diagrammatic construction theory (MR-ADC) for simulating core-ionized states and X-ray photoelectron spectra (XPS). Taking advantage…Carlos E. V. de Moura, Alexander Yu. Sokolov·May 13, 2024SaveLearn
A relativistic third-order algebraic diagrammatic construction theory for electron detachment, attachment and excitation problemsWe present the theory and implementation of a highly efficient relativistic third-order algebraic diagrammatic construction [ADC(3)] method based on a four-component (4c) Dirac-Coulomb (DC)…Sudipta Chakraborty, Tamoghna Mukhopadhyay, Malaya K. Nayak et al.·May 13, 2024SaveLearn
Deeper-band electron contributions to stopping power of silicon for low-energy ionsThis study provides accurate results for the electronic stopping cross-sections of H, He, N, and Ne in silicon in low to intermediate energy ranges using various non-perturbative theoretical methods,…F. Matias, P. L. Grande, N. E. Koval et al.·May 13, 2024SaveLearn
Combining Hammett σ constants for -machine learning and catalyst discoveryWe study the applicability of the Hammett-inspired product (HIP) Ansatz to model relative substrate binding within homogenous organometallic catalysis, assigning σ and to ligands and…V. Diana Rakotonirina, Marco Bragato, Stefan Heinen et al.·May 13, 2024SaveLearn
Quantum dynamics evolution predicted by the long short-term memory network in the photosystem II reaction centerPredicting future physical behavior from limited theoretical simulation data is an emerging research paradigm driven by the integration of artificial intelligence and quantum physics. In this work,…Zi-Ran Zhao, Shun-Cai Zhao, Yi-Meng Huang·May 12, 2024SaveLearn
Autodetachment of diatomic carbon anions from long-lived high-rotation quartet statesHighly excited C2- ions prominently feature electron detachment at a mean decay time near 3 milliseconds with hitherto unexplained origin. Considering various sources of unimolecular decay,…Viviane C. Schmidt, Roman Čurík, Milan Ončák et al.·May 10, 2024SaveLearn
Unimolecular processes in diatomic carbon anions at high rotational excitationOn the millisecond to second time scale, stored beams of diatomic carbon anions C2- from a sputter ion source feature unimolecular decay of yet unexplained origin by electron emission and…Viviane C. Schmidt, Roman Čurík, Milan Ončák et al.·May 10, 2024SaveLearn
Controlled molecule injector for cold, dense, and pure molecular beams at the European x-ray free-electron laserA permanently available molecular-beam injection setup for controlled molecules (COMO) was installed and commissioned at the small quantum systems (SQS) instrument at the European x-ray free-electron…Lanhai He, Melby Johny, Thomas Kierspel et al.·May 10, 2024SaveLearn
Nuclear Quantum Effects on the Electronic Structure of Water and IceThe electronic properties and optical response of ice and water are intricately shaped by their molecular structure, including the quantum mechanical nature of hydrogen atoms. In spite of numerous…Margaret Berrens, Arpan Kundu, Marcos F. Calegari Andrade et al.·May 10, 2024SaveLearn
Multi-task learning for molecular electronic structure approaching coupled-cluster accuracyMachine learning (ML) plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules. However, most existing ML models for molecular…Hao Tang, Brian Xiao, Wenhao He et al.·May 9, 2024SaveLearn
Quantum mechanical dataset of 836k neutral closed shell molecules with upto 5 heavy atoms from CNOFSiPSClBrWe introduce the Vector-QM24 (VQM24) dataset comprehensively covering all possible neutral closed-shell small organic and inorganic molecules with up to five heavy (p-block) atoms: C, N, O,…Danish Khan, Anouar Benali, Scott Y. H. Kim et al.·May 9, 2024SaveLearn
Spin parameter optimization for spin-polarized extended tight-binding methodsWe present an optimization strategy for atom-specific spin-polarization constants within the spin-polarized GFN2-xTB framework, aiming to enhance the accuracy of molecular simulations. We compare a…Siyavash Moradi, Rebecca Tomann, Josie Hendrix et al.·May 9, 2024SaveLearn
Neural Network Approach for Predicting Infrared Spectra from 3D Molecular StructureAccurately predicting infrared (IR) spectra in computational chemistry using ab initio methods remains a challenge. Current approaches often rely on an empirical approach or on tedious anharmonic…Saleh Abdul Al, Abdul-Rahman Allouche·May 9, 2024SaveLearn
Improved electrochemical performance of NASICON type Na3V2-xCox(PO4)3/C (x= 0--0.15) cathode for high rate and stable sodium-ion batteriesIn recent years, the Na-ion SuperIonic CONductor (NASICON) based polyanionics are considered the pertinent cathode materials in sodium-ion batteries due to their 3D open framework, which can…Simranjot K. Sapra, Jeng-Kuei Chang, Rajendra S. Dhaka·May 9, 2024SaveLearn
Unbiasing Fermionic Auxiliary-Field Quantum Monte Carlo with Matrix Product State Trial WavefunctionsIn this work, we report, for the first time, an implementation of fermionic auxiliary-field quantum Monte Carlo (AFQMC) using matrix product state (MPS) trial wavefunctions, dubbed MPS-AFQMC.…Tong Jiang, Bryan O'Gorman, Ankit Mahajan et al.·May 8, 2024SaveLearn