Partial Auger Decay Widths from Complex-Valued Density MatricesWe discuss a new strategy to compute partial Auger decay widths with equation-of-motion ionisation-potential coupled-cluster (EOMIP-CCSD) wave functions in the framework of non-Hermitian quantum…Florian Matz, Angelos Gkogkos, Thomas-C. Jagau·Jan 6, 2025SaveLearn
Investigating Discontinuous X-ray Irradiation as a Damage Mitigation Strategy for [M(COD)Cl]2 CatalystsWith the advent of ever more intense and focused X-ray sources, including in laboratories, at synchrotrons, and at X-ray free electron lasers, radiation-induced sample change and damage are becoming…Nathalie K. Fernando, Claire A. Murray, Amber L. Thompson et al.·Jan 6, 2025SaveLearn
Gearing of nitrate ions in ammonium nitrateReorienting polyatomic ions such as NH4+ and NO3- exhibit weak magnetic fields because the ions at the extremities trace out current loops; if the periodic reorientations become long-range ordered…Na Du, Xintian Wang, Yu Ying Zhu et al.·Jan 6, 2025SaveLearn
Towards Quantitative Interpretation of 3D Atomic Force Microscopy at Solid-Liquid InterfacesThree-dimensional atomic force microscopy (3D-AFM) has been a powerful tool to probe the atomic-scale structure of solid-liquid interfaces. As a nanoprobe moves along the 3D volume of interfacial…Qian Ai, Lalith Krishna Samanth Bonagiri, Amir Farokh Payam et al.·Jan 6, 2025SaveLearn
Modeling the time-resolved Coulomb explosion imaging of halomethane photodissociation with ab initio potential energy curvesWe present an effective theoretical model to simulate observables in time-resolved two-fragment Coulomb explosion experiments. The model employs the potential energy curves of the neutral molecule…Yijue Ding·Jan 6, 2025SaveLearn
Refining Coarse-Grained Molecular Topologies: A Bayesian Optimization ApproachMolecular Dynamics (MD) simulations are essential for accurately predicting the physical and chemical properties of large molecular systems across various pressure and temperature ensembles. However,…Pranoy Ray, Adam P. Generale, Nikhith Vankireddy et al.·Jan 6, 2025SaveLearn
Magnetically Induced Current Density from Numerical Positional Derivatives of Nucleus Independent Chemical ShiftsInstead of computing magneticallly induced (MI) current densities (CD) via the wave function and their quatum mechanical definition one can also use the differential form of the Amp\`ere-Maxwell law…Raphael J. F. Berger, Maria Dimitrova·Jan 5, 2025SaveLearn
Mapping Transient Structures of Cyclo[18]Carbon by Computational X-Ray SpectraThe structure of cyclo[18]carbon (C18), whether in its polyynic form with bond length alternation (BLA) or its cumulenic form without BLA, has long fascinated researchers, even prior to its…Minrui Wei, Sheng-Yu Wang, Jun-Rong Zhang et al.·Jan 5, 2025SaveLearn
Disentangling Cation-Polyanion Coupling in Solid Electrolytes: Which Anion Motion Dominates Cation Transport?Lithium and sodium solid electrolytes feature polyanion frameworks and highly mobile cations. Understanding and quantifying the impact of polyanion dynamics on cations will help us to unravel the…Ke Li, Jitai Yang, Yu Zhai et al.·Jan 5, 2025SaveLearn
Observations and Theoretical Calculations of 11-Year Cyclic Variations in Lower-Stratospheric Ozone Depletion and CoolingObservations and quantitative understanding of spatio-temporary variations in lower-stratospheric ozone and temperature can provide fingerprints for the mechanisms of ozone depletion and play an…Qing-Bin Lu·Jan 4, 2025SaveLearn
Analysis of intramolecular modes of liquid water in two-dimensional spectroscopy: a classical hierarchical equations of motion approachTwo-dimensional (2D) vibrational spectroscopy is a powerful means of investigating the structure and dynamics of complex molecules in condensed phases. However, even in theory, analysis of 2D spectra…Ryotaro Hoshino, Yoshitaka Tanimura·Jan 4, 2025SaveLearn
Nuclear quantum effects slow down the energy transfer in biological light-harvesting complexesWe assess how quantum-mechanical effects associated with high-frequency chromophore vibrations influence excitation energy transfer in biological light-harvesting complexes. We begin with a mixed…Johan E. Runeson, David E. Manolopoulos·Jan 4, 2025SaveLearn
Coherent signal detection in the statistical polarization regime enables high-resolution nanoscale NMR spectroscopyNitrogen-vacancy (NV) centers in diamond have emerged as quantum sensors capable of detecting nuclear magnetic resonance (NMR) signals at unprecedented length scales, ranging from picoliter sample…Nick R. von Grafenstein, Karl D. Briegel, Jorge Casanova et al.·Jan 3, 2025SaveLearn
Dissociation of Adsorbates via Electronic Energy Transfer from Aromatic Thin FilmsPhotofragment translational spectroscopy has been used to characterize the photodissociation of CH3I and CF3I adsorbed on thin films of a variety of aromatic molecules, initiated by near-UV…E. T. Jensen·Jan 3, 2025SaveLearn
Enhancing energy transport utilising permanent molecular dipolesWe study exciton quantum transfer along a molecular chain whilst accounting for the effects of permanent dipoles that are induced by charge displacements in the molecular orbitals. These effects are…Adam Burgess, Erik Gauger·Jan 3, 2025SaveLearn
QuantumBind-RBFE: Accurate Relative Binding Free Energy Calculations Using Neural Network PotentialsAccurate prediction of protein-ligand binding affinities is crucial in drug discovery, particularly during hit-to-lead and lead optimization phases, however, limitations in ligand force fields…Francesc Sabanés Zariquiey, Stephen E. Farr, Stefan Doerr et al.·Jan 3, 2025SaveLearn
Treatment of Thermal Non-Equilibrium Dissociation Rates: Application to H2This work presents a detailed description of the thermochemical non-equilibrium dissociation of diatomic molecules, and applies this theory to the case of H2 dissociation. The master equations…Alex T. Carroll, Jacob Wolmer, Guillaume Blanquart et al.·Jan 3, 2025SaveLearn
Constructing and explaining machine learning models for chemistry: example of the exploration and design of boron-based Lewis acidsThe integration of machine learning (ML) into chemistry offers transformative potential in the design of molecules with targeted properties. However, the focus has often been on creating highly…Juliette Fenogli, Laurence Grimaud, Rodolphe Vuilleumier·Jan 2, 2025SaveLearn
Breakdown of broken-symmetry approach to exchange interactionBroken-symmetry (BS) approaches are widely employed to evaluate Heisenberg exchange parameters, primarily in combination with DFT calculations. For many magnetic materials, BS-DFT calculations give…Naoya Iwahara, Zhishuo Huang, Akseli Mansikkamäki et al.·Jan 2, 2025SaveLearn
Towards detection of molecular parity violation via chiral co-sensing: the 1H/31P model systemFundamental weak interactions have been shown to violate parity in both nuclear and atomic systems. However, observation of parity violation in a molecular system has proven an elusive target.…Erik Van Dyke, James Eills, Kirill Sheberstov et al.·Dec 30, 2024SaveLearn
Machine Learning of Slow Collective Variables and Enhanced Sampling via Spatial TechniquesUnderstanding the long-time dynamics of complex physical processes depends on our ability to recognize patterns. To simplify the description of these processes, we often introduce a set of reaction…Tuğçe Gökdemir, Jakub Rydzewski·Dec 30, 2024SaveLearn
Rotational excitation cross sections for chloronium based on a new 5D interaction potential with molecular hydrogenChloronium (H2Cl+) is an important intermediate of Cl-chemistry in space. The accurate knowledge of its collisional properties allows a better interpretation of the corresponding observations…Sándor Demes, Dariusz Kędziera, Alexandre Faure et al.·Dec 30, 2024SaveLearn
Topological analysis reveals multiple pathways in molecular dynamicsMolecular Dynamics simulations are essential tools for understanding the dynamic behavior of biomolecules, yet extracting meaningful molecular pathways from these simulations remains challenging due…Luca Donati, Surahit Chewle, Dominik St. Pierre et al.·Dec 29, 2024SaveLearn
Quantum annealing eigensolver as a NISQ era tool for probing strong correlation effects in quantum chemistryThe quantum-classical hybrid variational quantum eigensolver (VQE) algorithm is arguably the most popular noisy intermediate-scale quantum (NISQ) era approach to quantum chemistry. We consider the…Aashna Anil Zade, Kenji Sugisaki, Matthias Werner et al.·Dec 29, 2024SaveLearn
A Verbose Note on Density Functional TheoryThis note is intended for expanding the details on the derivation and properties of density functional theory, in hope to make them more systematic, better motivated, and step-by-step for readers new…Chang Liu·Dec 29, 2024SaveLearn