Excited states in auxiliary field quantum Monte CarloWe systematically investigate the calculation of excited states in quantum chemistry using auxiliary field quantum Monte Carlo (AFQMC). Symmetry allows targeting of the lowest triplet excited states…Ankit Mahajan, Sandeep Sharma, Shiwei Zhang et al.·Sep 15, 2025SaveLearn
Vibrational corrections to molecular properties including relativistic corrections at the level of the Zeroth-Order Regular ApproximationThe vibrational averaging module of the Dalton Project was extended to work also with the Amsterdam Density Functional (ADF) program, making it possible to calculate vibrational corrections to…Louise Møller Jessen, Ronan Gleeson, Lars Hemmingsen et al.·Sep 15, 2025SaveLearn
Multi-head committees enable direct uncertainty prediction for atomistic foundation modelsMachine learning potentials have become a standard tool for atomistic materials modelling. While models continue to become more generalisable, an open challenge relates to efficient uncertainty…Hubert Beck, Pavol Simko, Lars L. Schaaf et al.·Sep 15, 2025SaveLearn
Mechanisms of isotope exchange between aqueous solutions and barite in low-temperature geochemical systemsThe prevailing view that solid-state diffusion is negligible at low temperatures is challenged by rapid sulfur and barium isotope exchange between natural barite crystals and aqueous solutions in…Chen Zhu, Youxue Zhang, Donald J. DePaolo et al.·Sep 14, 2025SaveLearn
Taylor series perspective on ab initio path integral Monte Carlo simulations with Fermi-Dirac statisticsThe fermion sign problem constitutes a fundamental computational bottleneck across a plethora of research fields in physics, quantum chemistry and related disciplines. Recently, it has been suggested…Tobias Dornheim, Alexander Benedix Robles, Paul Hamann et al.·Sep 14, 2025SaveLearn
Predictive Free Energy Simulations Through Hierarchical Distillation of Quantum HamiltoniansObtaining the free energies of condensed phase chemical reactions remains computationally prohibitive for high-level quantum mechanical methods. We introduce a hierarchical machine learning framework…Chenghan Li, Garnet Kin-Lic Chan·Sep 13, 2025SaveLearn
Reactive Chemistry at Unrestricted Coupled Cluster Level: High-throughput Calculations for Training Machine Learning PotentialsAccurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking…Alice E. A. Allen, Rui Li, Sakib Matin et al.·Sep 13, 2025SaveLearn
Artificial Thermalization in Ring-Polymer Molecular Dynamics: The Breakdown of RPMD for Gas-Phase Reactions with Pre-Reactive Complexes and How to Fix ItRing-polymer molecular dynamics (RPMD) has become a popular method for describing chemical reactions due to its ability to simultaneously capture tunneling, zero-point energy, anharmonicity and…Joseph E. Lawrence, Jeremy O. Richardson·Sep 12, 2025SaveLearn
Diagonal Born-Oppenheimer Corrections in Condensed-Phase Ring Polymer Surface HoppingRing polymer surface hopping (RPSH) is a mixed quantum-classical dynamics method for incorporating nuclear quantum effects (NQEs) into nonadiabatic dynamics simulations via the extended phase-space…Dil K. Limbu, Sandip Bhusal, Diana M. Castaneda-Bagatella et al.·Sep 12, 2025SaveLearn
Vibrational frequencies and stark tuning rate with continuum electro-chemical models and grand canonical density functional theorySimulating electrochemical interfaces using density functional theory (DFT) requires incorporating the effects of electrochemical potential. The electrochemical potential acts as a new degree of…Mouyi Weng, Nicéphore Bonnet, Oliviero Andreussi et al.·Sep 12, 2025SaveLearn
Estimating Energy Release in Metallized Composite Explosives Using the Taylor ModelThe potential for reactive metal fuels to enhance the energetic output of high explosives has generated an enduring interest in the study of composite explosives. It has typically been demonstrated…Jason Loiseau, Sebastian Rodriguez Rosero, Yaroslava Poroshyna et al.·Sep 12, 2025SaveLearn
Density-Functional Tight Binding Meets Maxwell: Unraveling the Mysteries of (Strong) Light-Matter Coupling EfficientlyControlling chemical and material properties through strong light-matter coupling in optical cavities has gained considerable attention over the past decade. However, the underlying mechanisms remain…Dominik Sidler, Carlos M. Bustamante, Franco P. Bonafe et al.·Sep 12, 2025SaveLearn
Machine Learning Integrated Near-Infrared Surface-Enhanced Raman Spectroscopy for Accurate Strain-Level Virus IdentificationStrain-level identification of viruses is critical for effective public health responses to potential outbreaks, yet current diagnostic methods often lack the necessary speed or sensitivity.…Na Zhang, Ziyang Wang, Xielin Wang et al.·Sep 11, 2025SaveLearn
Isotopic Fingerprints of Proton-mediated Dielectric Relaxation in Solid and Liquid WaterWe report cross-validated measurements of the isotope effect on dielectric relaxation for four isotopologues of ice and water, including the 1-105 Hz region, in which only sporadic and inconsistent…Alexander Ryzhov, Pavel Kapralov, Mikhail Stolov et al.·Sep 11, 2025SaveLearn
Enhancing Oxygen Reduction Reaction on Pt-Based Electrocatalysts through Surface Decoration for Improved OH Reduction Equilibrium and Reduced H2O AdsorptionElectrochemical energy and substance conversion devices involve complex electrode processes, characterized by multiple charge transfer steps, competing pathways, and various intermediates. Such…Yu-Jun Xu, Chiao-An Hsieh, Chen-Yu Zhang et al.·Sep 11, 2025SaveLearn
Attochemical control of nuclear motion despite fast electronic decoherenceShort-in-time, broad-in-energy attosecond or few-femtosecond pulses can excite coherent superpositions of several electronic states in molecules. This results in ultrafast charge oscillations known…Lina Fransén, Sandra Gomez, Morgane Vacher·Sep 11, 2025SaveLearn
Automated selection of nuclear coordinates for reduced dimensionality nonadiabatic dynamicsPoor scaling of dynamics simulations with number of dimensions is currently a major limiting factor in the simulation of photochemical processes. In this work, we investigate ways to reduce the…Vincent Delmas, Alessandro Nardi Nardi, Isabella C. D. Merritt et al.·Sep 11, 2025SaveLearn
Ultrafast probing of isotope-induced explciit symmetry breaking in ethyleneSymmetry governs nature's law, yet many of the natural phenomena occur due to the breakdown of symmetry. Here, we show how isotope-induced inversion symmetry breaking influences ultrafast…Alessandro Nicola Nardi, Alexie Boyer, Yaowei Hu et al.·Sep 11, 2025SaveLearn
Isomer- and state-dependent ion-molecule reactions between Coulomb-crystallised Ca+ ions and 1,2-dichloroetheneWe report a systematic investigation of isomer- and state-dependent reactions between Coulomb-crystallised laser-cooled Ca+ ions and cis/trans-1,2-dichloroethene (DCE) isomers. By…Lei Xu, Richard Karl, Jutta Toscano et al.·Sep 10, 2025SaveLearn
Assessing the Limits of Graph Neural Networks for Vapor-Liquid Equilibrium Prediction: A Cryogenic Mixture Case StudyAccurate and fast thermophysical models are needed to embed vapor-liquid equilibrium (VLE) calculations in design, optimization, and control loops for cryogenic mixtures. This study asks whether a…Aryan Gupta·Sep 10, 2025SaveLearn
Assessing the dissociation hierarchy of aniline under UV-induced multiphoton ionizationThe multiphoton ionization of the simplest aromatic amine, aniline, was examined utilizing a kinetic energy-correlated time-of-flight mass spectrometer at a wavelength of 266 nm. The primary and…Muthuamirthambal Selvaraj, Binduja Panja, Rejila J et al.·Sep 10, 2025SaveLearn
Configuration-interaction calculations with density-functional theory molecular orbitals for modeling valence- and core-excited states in moleculesWe investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to…Giorgio Visentin, Francois Mauger·Sep 10, 2025SaveLearn
Electronic Fluctuations and Ionic Dynamics in Molten Silver IodideMolten salts are high-temperature ionic liquids whose unique combination of strong Coulombic interactions, large polarizabilities, and high ionic conductivities makes them central to energy storage,…Harender S. Dhattarwal, Richard C. Remsing·Sep 9, 2025SaveLearn
Selective excitation of molecular vibrations via a two-mode cavity Raman schemeThe experimental realization of strong light-matter coupling with molecules initiated the rapidly evolving field of molecular polaritonics. Most studies focus on how exciton polaritons, which combine…Lucas Borges, Thomas Schnappinger, Markus Kowalewski·Sep 9, 2025SaveLearn
Model Order Reduction for Quantum Molecular DynamicsMolecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive…Siu Wun Cheung, Youngsoo Choi, Jean-Luc Fattebert et al.·Sep 9, 2025SaveLearn