The seeding method: A test case for classical nucleation theory in small systemsMolecular dynamics simulations are widely used to investigate nucleation in first-order phase transitions. Brute-force simulations, though popular, are limited to conditions of high metastability,…Thomas Philippe, Yijian Wu, Aymane Graini·Nov 20, 2025SaveLearn
Connecting Collisional and Photofragmentation Resonances in the H2 Ungerade SymmetryA recently developed energy-dependent frame transformation theory that incorporates both ionization and dissociation channels of the H2 molecule, is extended to treat the ungerade states that…Dávid Hvizdoš, Roman Čurík, Chris H. Greene·Nov 20, 2025SaveLearn
Black-Box Uncertainty Estimation for Deep Learning Models in Atomistic SimulationsWe analyze an ensemble-based approach for uncertainty quantification (UQ) in atomistic neural networks. This method generates an epistemic uncertainty signal without requiring changes to the…Idan Fonea, Amir Peles, Sivan Niv et al.·Nov 20, 2025SaveLearn
Structure and Spectroscopy of Criegee Intermediates in Gas- and Aqueous EnvironmentsThe dynamics and spectroscopy of the small (H2COO) and large (CH3CHOO) Criegee intermediates (CIs) in the gas phase, inside/on water droplets, on amorphous solid water (ASW) and in bulk water…Cangtao Yin, Meenu Upadhyay, Markus Meuwly·Nov 20, 2025SaveLearn
Connections between Richardson-Gaudin States, Perfect-Pairing, and Pair Coupled-Cluster TheorySlater determinants underpin most electronic structure methods, but orbital-based approaches often struggle to describe strong correlation efficiently. Geminal-based theories, by contrast, naturally…Paul A. Johnson, Charles-Émile Fecteau, Samuel Nadeau et al.·Nov 20, 2025SaveLearn
Revealing the Atomistic Mechanism of Rare Events in Molecular DynamicsInterpretable reaction coordinates are essential for understanding rare conformational transitions in molecular dynamics. The Atomistic Mechanism Of Rare Events in Molecular Dynamics (AMORE-MD)…Jakob J. Kresse, Alexander Sikorski, Marcus Weber·Nov 19, 2025SaveLearn
Chromatographic Peak Shape from Stochastic Model: Analytic Time-Domain Expression in Terms of Physical Parameters and Conditions under which Heterogeneity Reduces TailingA time-domain representation of chromatographic peak shapes is presented as an analytic expression designed for high computational efficiency, which can be used for direct time-domain peak fitting…Hernán R. Sánchez·Nov 19, 2025SaveLearn
Catalytic Resonance Theory: Kinetics and Frequency Response of Light-Promoted CatalysisThe illumination of catalytic surfaces with a continuous or pulsed stream of photons dynamically modulates surface chemistry for faster rates, higher conversion, or product selectivity control. To…Paul J Dauenhauer·Nov 18, 2025SaveLearn
Resolving the Nature of the Lowest-Frequency Raman Mode of Liquid WaterThe lowest-frequency Raman mode of water, observed through depolarized light scattering or optical Kerr effect techniques, is routinely used to track dynamic changes in water molecules near ions or…Florian Pabst, Harald Forbert, Dominik Marx·Nov 18, 2025SaveLearn
Recent advances in stimulus-assisted nanoprecipitation for nanoparticle synthesisNanoprecipitation, the rapid solvent-displacement route to nanoscale phase separation, has matured from a simple batch operation into a versatile platform for nanomaterial synthesis. This review…Mingbo Li, Junhao Cai, Yawen Gao·Nov 18, 2025SaveLearn
Multiple charge transfer driven complex reaction dynamics: covalent bonding meets van der Waals interactionsUltrafast charge transfer (CT) processes redistribute electronic charge within and between molecular units and play a central role in many physical, chemical, and biological phenomena. However, the…Ruichao Dong, Xiaoqing Hu, Owen Dennis McGinnis et al.·Nov 18, 2025SaveLearn
Interaction of Polymer of Intrinsic Microporosity PIM-1 with explosive analytes at the molecular level: Combined experiment and computational modellingThis work investigates the molecular-level interactions of a fluorescent microporous polymer (PIM-1) with nitroaromatic explosives, in the context of thin film explosive sensors. Thin films of the…Salam Mohammed, Edward B. Ogugu, Ramakant Sharma et al.·Nov 17, 2025SaveLearn
Open-shell frozen natural orbital approach for quantum eigensolversWe present an open-shell frozen natural orbital (FNO) approach, which utilizes the second-order Z-averaged perturbation theory (ZAPT2), to reduce the restricted opten-shell Hartree-Fock virtual space…Angela F. Harper, Xiaobing Liu, Scott N. Genin et al.·Nov 17, 2025SaveLearn
Operational Regimes of Ternary Γ-Semiring Chemical SystemsTernary Γ-semiring chemical systems provide an algebraic language in which mediators such as catalysts, solvents, inhibitors, thermodynamic conditions, and external fields enter the transformation…Chandrasekhar Gokavarapu, Venkata Rao Kaviti, Srinivasa Rao Thirunagari et al.·Nov 17, 2025SaveLearn
Electron Correlation by Exchange Mapping in Electronic Structure CalculationsA method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with…Jerry L. Whitten·Nov 17, 2025SaveLearn
Formation of HNC and HCN isomers in molecular plasmas revealed by frequency comb and quantum cascade laser spectroscopyHydrogen cyanide (HCN) is a well-known product in combustion, astrophysical, and plasma environments, but its isomer, hydrogen isocyanide (HNC), remains unexplored in molecular plasmas. Here, we…Ibrahim Sadiek, Simona Di Bernardo, Uwe Macherius et al.·Nov 17, 2025SaveLearn
Ultrafast electron diffractive imaging of the dissociation of pre-excited moleculesGas phase ultrafast electron diffraction (GUED) has become a powerful technique to directly observe the structural dynamics of photoexcited molecules. GUED reveals information about the nuclear…Yanwei Xiong, Haoran Zhao, Sri Bhavya Muvva et al.·Nov 17, 2025SaveLearn
An Automated Framework for Analyzing Structural Evolution in On-the-fly Non-adiabatic Molecular Dynamics Using Autoencoder and Multiple Molecular DescriptorsA major challenge in nonadiabatic molecular dynamics is to automatically and objectively identify the key reaction coordinates that drive molecules toward distinct excited-state decay channels.…Hangxu Liu, Yifei Zhu, Zhenggang Lan·Nov 17, 2025SaveLearn
Projection-based DMRG-in-DFT embedding corrected by non-additive exchange-correlationThe projection-based wave function (WF)-in-DFT embedding enables an efficient description of both the energetics and properties of large and complex chemical systems, with accuracy exceeding that of…Enzo Monino, Daria Drwal, Pavel Beran et al.·Nov 17, 2025SaveLearn
A Hybrid Physics-Driven Neural Network Force Field for Liquid ElectrolytesElectrolyte design plays an important role in the development of lithium-ion batteries and sodium-ion batteries. Battery electrolytes feature a large design space composed of different solvents,…Junmin Chen, Qian Gao, Yange Lin et al.·Nov 17, 2025SaveLearn
Breaking the Air-Water Paradigm: Ion Behavior at Hydrophobic Solid-Water InterfacesHydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from our understanding of…Xavier R. Advincula, Kara D. Fong, Yongkang Wang et al.·Nov 17, 2025SaveLearn
Slater-Condon Rules and Spin-Orbit Couplings: 2-(2-(2,5-Dimethoxybenzylidene)hydrazineyl)-4-(trifluoromethyl)thiazole a test caseLight-atom chromophores can display properties often associated with heavy-atom compounds, such as intersystem crossing leading to phosphorescence and singlet oxygen generation, yet their use remains…Hasnain Mehmood, Tashfeen Akhtar, Jesús Espinosa-Romero et al.·Nov 17, 2025SaveLearn
Chemistry-Enhanced Diffusion-Based Framework for Small-to-Large Molecular Conformation GenerationObtaining 3D conformations of realistic polyatomic molecules at the quantum chemistry level remains challenging, and although recent machine learning advances offer promise, predicting large-molecule…Yifei Zhu, Jiahui Zhang, Jiawei Peng et al.·Nov 15, 2025SaveLearn
Martini Mapper: An Automated Fragment-Based Framework for Developing Coarse-Grained Models within the Martini 3 FrameworkCoarse-graining (CG) reduces molecular details to extend the time and length scales of molecular dynamics simulations to microseconds and micrometers. However, the CG approaches have long been…Kevin V. Bigting, Shubhadeep Nag, Yaxin An·Nov 14, 2025SaveLearn
Van-der-Waals exchange-correlation functionals and their high pressure and warm dense matter applicationsWe investigate basic hydrogen quantities like the molecular bond length, the molecular dissociation energy and the van-der-Waals interaction in idealized situations in an effort to discern a suitable…Jan Vorberger, Gabriel J. Smith, William Z. Van Benschoten et al.·Nov 14, 2025SaveLearn