Quantum smell: tunneling mechanisms in olfactionThe mechanism by which odorants are recognized by olfactory receptors remains primarily unresolved. While charge transport is believed to play a significant role, its precise nature is still unclear.…Dominik Szczȩśniak, Ewa Drzazga-Szczȩśniak, Sabre Kais·Jun 27, 2025SaveLearn
Complete insensitivity to ab initio data -- A new perspective on modeling collision-induced absorption of noble gas atomsIn this study, we systematically investigate how the accuracy of CIA spectra depends on the quality of the ab initio data used. We evaluate quantitatively the impact of different quantum chemical…Nikhila Ambika Chandran, Tijs Karman·Jun 27, 2025SaveLearn
Liquid-liquid equilibria of systems containing 2-methoxyphenol or 2-ethoxyphenol and n-alkanesLiquid-liquid equilibria phase diagrams have been determined for the systems: 2-methoxyphenol + n-decane, or + n-dodecane, or + n-tetradecane or + n-hexadecane and for 2-ethoxyphenol + n-octane, or +…Cristina Alonso Tristán, João Victor Alves-Laurentino, Fatemeh Pazoki et al.·Jun 27, 2025SaveLearn
Predicting Thermodynamics of Liquid Water from Time Series AnalysisThermodynamics, introduced over two centuries ago, remains foundational to our understanding of physical, chemical, biological, and engineering systems. Its principles are traditionally grounded in…Małgorzata J. Zimoń, Fausto Martelli·Jun 26, 2025SaveLearn
Focused Sampling for Low-Cost and Accurate Ehrenfest Modeling of Cavity Quantum ElectrodynamicsAn economic modeling approach for cavity quantum electrodynamics is provided by mean-field dynamics, wherein the optical field is described classically while a self-consistent interaction with…Ming-Hsiu Hsieh, Alex Krotz, Roel Tempelaar·Jun 26, 2025SaveLearn
Correlated reaction coordinate motion produces non-additive rate enhancement for electron and energy transfer in multi-acceptor structuresMolecular structures with multiple donor, bridge, or acceptor units can display quantum interference effects that influence electron and energy transfer (ET and EnT) rates. Recent experiments found a…Hanggai Nuomin, Feng-Feng Song, Peng Zhang et al.·Jun 26, 2025SaveLearn
Multi-Technique Characterization of Rhodium Gem-Dicarbonyls on TiO2(110)Gem-dicarbonyls of transition metals supported on metal (oxide) surfaces are common intermediates in heterogeneous catalysis. While infrared (IR) spectroscopy is a standard tool for detecting these…Moritz Eder, Faith J. Lewis, Johanna I. Hütner et al.·Jun 26, 2025SaveLearn
Probing valence electron and hydrogen dynamics using charge-pair imaging with ultrafast electron diffractionA key challenge in ultrafast science has been to directly track the coupled motions of electrons and nuclei in real-space and real-time. This study presents a significant step towards this goal by…Tianyu Wang, Hui Jiang, Ming Zhang et al.·Jun 26, 2025SaveLearn
Optically Addressing Circularly-Polarized Vibrations in MoleculesCircularly-polarized (CP) vibrations are the nuclear-motion analog of CP light, emerging in molecules with non-Abelian point-group symmetry that support orthogonal and degenerate vibrational normal…Chientzu Lin, Connor K. Terry Weatherly, Roel Tempelaar·Jun 25, 2025SaveLearn
Quantum-Centric Alchemical Free Energy CalculationsIn the present work, we present a hybrid quantum-classical workflow aimed at improving the accuracy of alchemical free energy (AFE) predictions by incorporating configuration interaction (CI)…Milana Bazayeva, Zhen Li, Danil Kaliakin et al.·Jun 25, 2025SaveLearn
Collective excitations in Hydrogen across the pressure-induced transition from molecular to atomic fluidDispersion of collective excitations in fluid Hydrogen along the isothermal line T=2500~K, including the region of molecular-to-atomis fluid transition, is studied by ab initio molecular dynamics…I. -M. Ilenkov, T. Bryk·Jun 25, 2025SaveLearn
Simulation of the total energy of a triatomic silicon cluster in the first order of perturbation theoryAs part of a new approach to calculating the total energy of a diatomic molecule (cluster), it is shown that in the first order of perturbation theory, the total energy of a triatomic cluster is…V. P. Koshcheev, Yu. N. Shtanov·Jun 25, 2025SaveLearn
Impact of the damping function in dispersion-corrected density functional theory on the properties of liquid waterAccounting for dispersion interactions is essential in approximate density functional theory (DFT). Often, a correction potential based on the London formula is added, which is damped at short…K. Nikolas Lausch, Redouan El Haouari, Daniel Trzewik et al.·Jun 25, 2025SaveLearn
An ab initio foundation model of wavefunctions that accurately describes chemical bond breakingReliable description of bond breaking remains a major challenge for quantum chemistry due to the multireferential character of the electronic structure in dissociating species. Multireferential…Adam Foster, Zeno Schätzle, P. Bernát Szabó et al.·Jun 24, 2025SaveLearn
Simulating one hundred entangled atoms using projected-interacting full configuration interaction wavefunctions corrected by projected density functionalsSimulating entangled atoms is a prerequisite to modeling quantum materials and remains an outstanding challenge for theory. I introduce a correlated wavefunction approach capable of simulating large…Benjamin G. Janesko·Jun 24, 2025SaveLearn
Operator Forces For Coarse-Grained Molecular DynamicsCoarse-grained (CG) molecular dynamics simulations extend the length and time scale of atomistic simulations by replacing groups of correlated atoms with CG beads. Machine-learned coarse-graining…Leon Klein, Atharva Kelkar, Aleksander Durumeric et al.·Jun 24, 2025SaveLearn
Block Tensor Decomposition: A dual grid scheme with formal O(N3) for THC decomposition of molecular systemsAccurate and fast treatment of electron-electron interactions remains a central challenge in electronic structure theory because post-Hartree-Fock methods often suffered from the computational cost…Yueyang Zhang, Xuewei Xiong, Wei Wu et al.·Jun 24, 2025SaveLearn
AI-assisted prediction of catalytically reactive hotspots in nanoalloysNanoalloys offer a unique opportunity to tailor chemical properties through changes in composition, shape, and size. However, this flexibility introduces complexity that challenges both experimental…Jolla Kullgren, Peter Broqvist, Ageo Meier de Andrade et al.·Jun 24, 2025SaveLearn
Imaging valence electron rearrangement in a chemical reaction using hard X-ray scatteringWe have observed the signatures of valence electron rearrangement in photoexcited ammonia using ultrafast hard X-ray scattering. Time-resolved X-ray scattering is a powerful tool for imaging…Ian Gabalski, Alice Green, Philipp Lenzen et al.·Jun 23, 2025SaveLearn
Spin-dependent terms of the Breit-Pauli Hamiltonian evaluated with an explicitly correlated Gaussian basis set for molecular computationsThis work collects the spin-dependent leading-order relativistic and quantum-electrodynamical corrections for the electronic structure of atoms and molecules within the non-relativistic quantum…Péter Jeszenszki, Péter Hollósy, Ádám Margócsy et al.·Jun 23, 2025SaveLearn
Rovibrational computations for He2+ X u+ including non-adiabatic, relativistic and QED correctionsWe report the potential energy curve, the diagonal Born-Oppenheimer, non-adiabatic mass, relativistic, and leading-order QED corrections for the ground electronic state of the helium dimer cation;…Edit Mátyus, Ádám Margócsy·Jun 23, 2025SaveLearn
Rovibrational computations for the He2 a 3u+ state including non-adiabatic, relativistic, and QED correctionsA potential energy curve (PEC) accurate to a fraction of 1 ppm (1:106) is computed for the 3u+ state of He2 endowed with relativistic and QED corrections. The nuclear…Ádám Margócsy, Balázs Rácsai, Péter Jeszenszki et al.·Jun 23, 2025SaveLearn
Integrating Classical and Quantum Software for Enhanced Simulation of Realistic Chemical SystemsWe demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly…Tomoya Shiota, Klaas Gunst, Toshio Mori et al.·Jun 23, 2025SaveLearn
Three-phase contact line dynamics on moving fibers measured by X-ray holographyWetting of solid surfaces by a liquid is important for many natural and industrial processes such as printing, painting and coating. However, a quantitative description of the dynamic receding and…Louisa E. Kraft, Jens Lucht, Fiona Berner et al.·Jun 23, 2025SaveLearn
Simulation of Vibronic Strong Coupling and Cavity-Modified Hydrogen Tunneling DynamicsPolaritons have gained significant attention for the tantalizing possibility of modifying chemical properties and dynamics by coupling molecules to resonant cavity modes to create hybrid light-matter…Scott M. Garner, Xiaosong Li, Sharon Hammes-Schiffer·Jun 23, 2025SaveLearn