Path Integral Monte Carlo in the Angular Momentum Basis for a Chain of Planar RotorsWe introduce a Path Integral Monte Carlo (PIMC) approach that uses the angular momentum representation for the description of interacting rotor systems. Such a choice of representation allows the…Estêvão de Oliveira, Muhammad Shaeer Moeed, Pierre-Nicholas Roy·Jun 17, 2025SaveLearn
Understanding multi-fidelity training of machine-learned force-fieldsThis study systematically investigates two multi-fidelity strategies used to train machine-learned force fields (MLFFs) -- pre-training/fine-tuning and multi-headed training -- and elucidates the…John L. A. Gardner, Hannes Schulz, Jean Helie et al.·Jun 17, 2025SaveLearn
About explosive delayed desorption from methane-doped argon matricesThe features of delayed desorption from CH4-doped Ar matrices irradiated with an electron beam of subthreshold energy were studied. Radiolysis products were detected by emission spectroscopy. The…M. A. Bludov, I. V. Khyzhniy, S. A. Uyutnov et al.·Jun 17, 2025SaveLearn
Accurate and scalable exchange-correlation with deep learningDensity Functional Theory (DFT) underpins much of modern computational chemistry and materials science. Yet, the reliability of DFT-derived predictions of experimentally measurable properties remains…Giulia Luise, Chin-Wei Huang, Thijs Vogels et al.·Jun 17, 2025SaveLearn
Shake-down spectroscopy as state- and site-specific probe of ultrafast chemical dynamicsTracking the multifarious ultrafast electronic and structural changes occurring in a molecule during a photochemical transformation is a challenging endeavor that benefits from recent experimental…Henry J. Thompson, Matteo Bonanomi, Jacob Pedersen et al.·Jun 17, 2025SaveLearn
Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical spaceAccurate thermochemical data with sub-chemical accuracy (within 1 kcal mol-1 of the empirical ground truth) are essential for advancing computational chemistry methods. However, existing…Sebastian Ehlert, Jan Hermann, Thijs Vogels et al.·Jun 17, 2025SaveLearn
Beyond Force Metrics: Pre-Training MLFFs for Stable MD SimulationsMachine-learning force fields (MLFFs) have emerged as a promising solution for speeding up ab initio molecular dynamics (MD) simulations, where accurate force predictions are critical but often…Shagun Maheshwari, Zhengxian Tang, Janghoon Ock et al.·Jun 17, 2025SaveLearn
Multireference equation-of-motion driven similarity renormalization group: theoretical foundations and applications to ionized statesWe present a formulation and implementation of an equation-of-motion (EOM) extension of the multireference driven similarity renormalization group (MR-DSRG) formalism for ionization potentials…Zijun Zhao, Shuhang Li, Francesco A. Evangelista·Jun 16, 2025SaveLearn
Assignment of collision-induced four-level double-resonance transitions in the 33 3 spectral region of methaneOptical-optical double-resonance (OODR) spectroscopy using a narrow-linewidth pump and a frequency comb probe has previously been used to measure and assign sub-Doppler transitions in the…Kevin K. Lehmann, Isak Silander, Adrian Hjältén et al.·Jun 16, 2025SaveLearn
MOFClassifier: A Machine Learning Approach for Validating Computation-Ready Metal-Organic FrameworksThe computational discovery and design of new crystalline materials, particularly metal-organic frameworks (MOFs), heavily relies on high-quality, computation-ready structural data. However, recent…Guobin Zhao, Pengyu Zhao, Yongchul G. Chung·Jun 16, 2025SaveLearn
Leveraging active learning-enhanced machine-learned interatomic potential for efficient infrared spectra predictionInfrared (IR) spectroscopy is a pivotal analytical tool as it provides real-time molecular insight into material structures and enables the observation of reaction intermediates in situ. However,…Nitik Bhatia, Patrick Rinke, Ondrej Krejci·Jun 16, 2025SaveLearn
A deep learning model for chemical shieldings in molecular organic solids including anisotropyNuclear Magnetic Resonance (NMR) chemical shifts are powerful probes of local atomic and electronic structure that can be used to resolve the structures of powdered or amorphous molecular solids.…Matthias Kellner, Jacob B. Holmes, Ruben Rodriguez-Madrid et al.·Jun 16, 2025SaveLearn
How CO Affects the Composition of Titan's Tholins Generated with ECR PlasmaTitan's atmosphere possesses thick haze layers, but their formation mechanisms remain poorly understood, including the influence of oxygen-containing gas components on organic matter synthesis. As…Zhengbo Yang, Yu Liu, Chao He et al.·Jun 16, 2025SaveLearn
MXene triggers high toughness, high strength and low hysteresis hydrogels for printed artificial tissueSubstituting load-bearing tissues requires hydrogels with rapid processability, excellent mechanical strength and fatigue resistance. Conventional homogeneously polymerized hydrogels with…Chendong Zhao, Yaxing Li, Qinglong He et al.·Jun 16, 2025SaveLearn
Newton optimization for the Multiconfiguration Self Consistent Field method at the basis set limit: closed-shell two-electron systemsThe multiconfiguration self-consistent field (MCSCF) method is revisited with a specific focus on two-electron systems for simplicity. The wave function is represented as a linear combination of…Evgueni Dinvay, Rasmus Vikhamar-Sandberg·Jun 15, 2025SaveLearn
Implementation of McMurchie-Davidson algorithm for Gaussian AO integrals suited for SIMD processorsWe report an implementation of the McMurchie-Davidson evaluation scheme for 1- and 2-particle Gaussian AO integrals designed for processors with Single Instruction Multiple Data (SIMD) instruction…Andrey Asadchev, Edward F. Valeev·Jun 14, 2025SaveLearn
Prediction of the aqueous redox properties of functionalized quinones using a new QM/MM variational formulationWe recently proposed a method coupling quantum mechanics (QM) methods and molecular density functional theory (MDFT) to describe mixed quantum-classical systems [J. Chem. Phys. 161, 014113 (2024)].…Maxime Labat, Guillaume Jeanmairet, Emmanuel Giner·Jun 14, 2025SaveLearn
Updated line list for the principal isotopologue of carbon monoxideThe line list for the principal isotopologue of CO calculated earlier by the present authors [1, 2] with the irregular dipole-moment function (DMF) is updated with use of the recent high-precision…Vladimir G. Ushakov, Emile S. Medvedev·Jun 13, 2025SaveLearn
Molecular Control of Floquet Topological Phase in Non-adiabatic Thouless PumpingNonadiabatic Thouless pumping of electrons is studied in the framework of topological Floquet engineering, particularly focused on how changes to chemical moieties can control the emergence of the…Ruiyi Zhou, Yosuke Kanai·Jun 13, 2025SaveLearn
Conical Intersections and Electronic Momentum As Viewed From Phase Space Electronic Structure TheoryWe investigate the structure of a prototypical two-state conical intersection (BeH2) using a phase space electronic Hamiltonian HPS(,) that goes beyond the Born-Oppenheimer…Titouan Duston, Nadine Bradbury, Zhen Tao et al.·Jun 13, 2025SaveLearn
Entropy governs the structure and reactivity of water dissociation under electric fieldsThe response of water to electric fields is critical to the performance and stability of electrochemical devices, and the selectivity of enzymatic, atmospheric, and organic reactions. A key process…Yair Litman, Angelos Michaelides·Jun 13, 2025SaveLearn
Deep Potential-Driven Molecular Dynamics of CO Ice Analogues: Investigating Desorption Following Vibrational ExcitationWe present a new deep learning-based machine learning potential (MLP) for molecular dynamics simulations of solid carbon monoxide (CO), capable of accurately describing CO vibrations both in the…Maxime Infuso, Samuel Del Fré, Gilberto A. Alou et al.·Jun 12, 2025SaveLearn
Slimmer Geminals For Accurate F12 Electronic Structure ModelsThe Slater-type F12 geminal lengthscales originally tuned for the second-order Mller-Plesset F12 method are too large for higher-order F12 methods formulated using the SP (diagonal…Samuel R. Powell, Kshitijkumar A. Surjuse, Bimal Gaudel et al.·Jun 12, 2025SaveLearn
Time-dependent Gaussian basis sets for many-body systems using Rothe's method: A mean-field studyA challenge in modeling time-dependent strong-field processes such as high-harmonic generation for many-body systems, is how to effectively represent the electronic continuum. We apply Rothe's method…Simon Elias Schrader, Håkon Emil Kristiansen, Thomas Bondo Pedersen et al.·Jun 12, 2025SaveLearn
Zero-energy band observation in an interfacial chalcogen-organic networkStructurally-defined molecule-based lattices such as covalent organic or metal-organic networks on substrates, have emerged as highly tunable, modular platforms for two-dimensional band structure…Yichen Jin, Ignacio Gonzalez Oliva, Hibiki Orio et al.·Jun 12, 2025SaveLearn