Quantitative and Predictive Folding Models from Limited Single-Molecule Data Using Simulation-Based InferenceThe study of biomolecular folding has been greatly advanced by single-molecule force spectroscopy (SMFS), which enables the observation of the dynamics of individual molecules. However, extracting…Lars Dingeldein, Aaron Lyons, Pilar Cossio et al.·Aug 4, 2025SaveLearn
Boosting hydrogen and methane formation on a high-entropy photocatalyst by integrating atomic d0/d10 electronic junctions and microscopic P/N heterojunctionsThe formation of green energy carriers such as hydrogen (H2) and methane (CH4) via photocatalytic processes provides a clean method for addressing environmental and energy issues. To achieve highly…Ho Truong Nam Hai, Jacqueline Hidalgo-Jiménez, Kaveh Edalati·Aug 4, 2025SaveLearn
The seeds of the future are in the present: A blind exploration of metastable statesIn this work, we present a novel type of molecular dynamics simulation that aims at discovering, in a blind way, new metastable states. Using only data coming from an initial unbiased simulation, and…Timothée Devergne, Vladimir Kostic, Massimiliano Pontil et al.·Aug 2, 2025SaveLearn
Learning the action for long-time-step simulations of molecular dynamicsThe equations of classical mechanics can be used to model the time evolution of countless physical systems, from the astrophysical to the atomic scale. Accurate numerical integration requires small…Filippo Bigi, Johannes Spies, Michele Ceriotti·Aug 1, 2025SaveLearn
Organic Electrochemical Neurons: Nonlinear Tools for Complex DynamicsHybrid oscillator architectures that combine feedback oscillators with self-sustained negative resistance oscillators have emerged as a promising platform for artificial neuron design. In this work,…Gonzalo Rivera-Sierra, Roberto Fenollosa, Juan Bisquert·Aug 1, 2025SaveLearn
Core binding energies of solids with periodic EOM-CCSDWe report the core binding energies of K-edge and L-edge transitions in simple semiconducting and insulating solids using periodic equation-of-motion coupled-cluster theory with single and double…Ethan A. Vo, Timothy C. Berkelbach·Jul 31, 2025SaveLearn
Graph-based block-diagonalization of full configuration interaction Hamiltonian: H2 chains studyWe developed a graph-based block-diagonalization (GBBD) method for the full configuration interaction Hamiltonian of molecular systems to efficiently calculate the exact eigenvalues of low-energy…Hayun Park, Hunpyo Lee·Jul 31, 2025SaveLearn
Interaction-Region Decoupling through Structured Absorbing Potentials: A Framework for Scalable Time-Dependent Quantum Dynamics CalculationsAccurate quantum mechanical treatment of molecular reactions remains a longstanding challenge, especially for reactions involving deep potential wells and long-lived intermediate complexes. Here, we…Yuegu Fang, Jiayu Huang, Dong H. Zhang·Jul 31, 2025SaveLearn
Optimization of Fragment State Spaces within the Excitonic Renormalization FrameworkThe recently proposed excitonic renormalization framework presents an alternative ansatz to elec- tronic structure theory of weakly interacting fragments. It makes use of absolutely localized…Marco Bauer, Patrick Norman, Andreas Dreuw et al.·Jul 31, 2025SaveLearn
Unveiling ZIF-8 nucleation mechanisms through molecular simulation: role of temperature, solvent and reactant concentrationSynthesizing new metal-organic frameworks (MOFs) is a challenging task, as the size, morphology, polymorph and type and number of defects present on the synthesis product may depend on many…Sahar Andarzi Gargari, Rocio Semino·Jul 31, 2025SaveLearn
Geometric direct minimization for low-spin restricted open-shell Hartree-FockIt has recently been shown that configuration state functions (CSF) with local orbitals can provide a compact reference state for low-spin open-shell electronic structures, such as antiferromagnetic…Hugh G. A. Burton·Jul 30, 2025SaveLearn
Deriving effective electrode-ion interactions from free-energy profiles at electrochemical interfacesUnderstanding ion adsorption at electrified metal-electrolyte interfaces is essential for accurate modeling of electrochemical systems. Here, we systematically investigate the free energy profiles of…Fabrice Roncoroni, Abrar Faiyad, Yichen Li et al.·Jul 30, 2025SaveLearn
Semiclassical Spin Exchange via Temperature-Dependent Transition StatesSpin-exchange collisions have been widely studied in recent years, and various quantum-mechanical scattering approaches have been developed to calculate the rates. However, these methods based on…Debaarjun Mukherjee, Jeremy O. Richardson·Jul 30, 2025SaveLearn
Uni-Mol3: A Multi-Molecular Foundation Model for Advancing Organic Reaction ModelingOrganic reaction, the foundation of modern chemical industry, is crucial for new material development and drug discovery. However, deciphering reaction mechanisms and modeling multi-molecular…Lirong Wu, Junjie Wang, Zhifeng Gao et al.·Jul 30, 2025SaveLearn
What the Boltzmann money game teaches us about statistical mechanics (and maybe economics)This note explains why a large class of fair, or reversible "money games", i.e., stochastic models of wealth redistribution among agents, lead to steady states described by canonical and…Dmitrii E. Makarov·Jul 29, 2025SaveLearn
Refined approach to cellularization: going from Heller's thawed Gaussian approximation to the Herman--Kluk propagatorWe present a refined cellularization (Filinov filtering) scheme for the semiclassical Herman--Kluk propagator, which employs the inverse Weierstrass transform and optimal scaling of the cell's size…Sergey V. Antipov, Fabian Kröninger, Jiří J. L. Vaníček·Jul 29, 2025SaveLearn
Vibronic spectra at nonzero temperatures from Herman-Kluk coherence thermofield dynamicsWe combine the semiclassical Herman--Kluk approximation with the coherence thermofield dynamics in order to evaluate vibrationally resolved electronic spectra at nonzero temperatures. In coherence…Fabian Kröninger, Caroline Lasser, Jiří J. L. Vaníček·Jul 29, 2025SaveLearn
Shadow excited state molecular dynamics with the methodWe present an extension of the shadow extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) method to excited state molecular dynamics (ESMD) in the context of Kohn-Sham density…O. Jonathan Fajen, Oscar Grånäs, Todd J. Martínez et al.·Jul 29, 2025SaveLearn
Optimizing adsorption configurations on alloy surfaces using Tensor Train OptimizerUnderstanding how molecules arrange on surfaces is fundamental to surface chemistry and essential for the rational design of catalytic and functional materials. In particular, the energetically most…Tuan Minh Do, Tomoya Shiota, Wataru Mizukami·Jul 28, 2025SaveLearn
Evaluating First-Principles Electron-Phonon Couplings: Consistency Across Methods and ImplementationsElectron-phonon coupling (EPC) is fundamental for understanding the behavior of molecules and crystals, influencing phenomena such as charge transport, energy transfer, phase transitions, and polaron…Konrad Merkel, Maximilian F. X. Dorfner, Manuel Engel et al.·Jul 28, 2025SaveLearn
The QUEST Database of Highly-Accurate Excitation EnergiesWe report theoretical best estimates of vertical transition energies (VTEs) for a large number of excited states and molecules: the quest database. This database includes 1489…Pierre-François Loos, Martial Boggio-Pasqua, Aymeric Blondel et al.·Jul 28, 2025SaveLearn
Chemical Space of Molecular Nanomotors: Optimizing Photochemical Properties for One- and Two-photon ApplicationsLight-driven molecular nanomotors hold promise for applications in material science and biomedicine. Significant efforts have focused on improving their efficiency, often targeting single candidate…Alexander Mielke, Alexander Scrimgeour, Enrico Tapavicza·Jul 27, 2025SaveLearn
A Unified Semiclassical Framework for Ultrafast Competitive Electron Transfer in Multiredox Molecular SystemsUltrafast multistage electron transfer (ET) in molecular systems with multiple redox centers is fundamental to photochemical energy conversion, including processes in natural photosynthesis,…Serguei Feskov, Anatoly Ivanov·Jul 26, 2025SaveLearn
Observation of Rayleigh optical activity for chiral molecules: a new chiroptical toolBy measuring a small circularly polarized component in the scattered light, we report the first observation of Rayleigh optical activity (RayOA) for isotropic samples of chiral molecules, namely the…Duncan McArthur, Emmanouil I. Alexakis, Andrew R. Puente et al.·Jul 26, 2025SaveLearn
Learning Long-Range Representations with Equivariant MessagesMachine learning interatomic potentials trained on first-principles reference data are becoming valuable tools for computational physics, biology, and chemistry. Equivariant message-passing neural…Egor Rumiantsev, Marcel F. Langer, Tulga-Erdene Sodjargal et al.·Jul 25, 2025SaveLearn