Theoretical study of electronic structure and spectroscopic properties of the TlO moleculeThe electronic structure and properties of the thallium monoxide (TlO) molecule, as well as its cation and anion, have been systematically studied using both the relativistic Fock-space coupled…Alexander V. Oleynichenko, Yuriy A. Demidov·Jul 12, 2026SaveLearn
Thermodynamic Properties of Diatomic Molecules from the Frost-Musulin PotentialIn this study, we present a quantum-statistical analysis of H2 and LiH diatomic molecules within the Frost--Musulin potential framework. By combining the analytical bound-state approach to the…Mohammadjavad Parsanasab, Reza Khordad, Meysam Asadipour et al.·Jul 12, 2026SaveLearn
Optical Lineshape Models and the Generalized Einstein Relation between Absorption and Stimulated EmissionRecently, Ryu et al. generalized Einstein's three coefficients for absorption, stimulated emission, and spontaneous emission between two quantum levels to a set of four spectra between two…Aman K. Agrawal, Jisu Ryu, David M. Jonas·Jul 12, 2026SaveLearn
New Hydrolysis Rate Constants Reveal Longest Cyanide Persistence in Cool, Neutral WatersHydrogen cyanide (HCN) is a key molecule in prebiotic chemistry, and its availability in water is limited by hydrolysis. In this work, we estimate the hydrolysis rates of HCN, particularly the…Sai Shruthi Murali, Skyla B. White, Paul B. Rimmer·Jul 10, 2026SaveLearn
Quantitative Analysis of Exciton Composition and Dynamics in Y6 Films for Single-Component Solar CellsNon-fullerene acceptors such as Y6 have enabled high-efficiency organic photovoltaic devices and motivated the development of single-component architectures; however, the microscopic mechanisms…Saba Mahmoodpour, Jiyeon Oh, Yanlin Liu et al.·Jul 10, 2026SaveLearn
Symmetry-adapted generalised normal-ordered coupled-cluster theory for excited statesGround and excited electronic states in highly symmetric systems typically possess high degrees of spatial degeneracy as a consequence of point-group symmetry. However, many current quantum-chemical…Nicholas Lee, David P. Tew, Bang C. Huynh·Jul 10, 2026SaveLearn
Inverse-IMPRESSION: A Graph-based Platform for Molecular Structure Elucidation from Experimental NMR Spectroscopic PropertiesHere, we present a platform built on our inverted Graph Transformer Network, IMPRESSION-G2, which can accurately and rapidly reconstruct molecular bonding directly from experimental nuclear magnetic…Zheqi Jin, Grace Armitage, Richard Cox et al.·Jul 10, 2026SaveLearn
A Semiclassical Gaussian Wavepacket Method for Non-Adiabatic Molecular DynamicsWe introduce two non-adiabatic semiclassical methods that employ two coupled Gaussian wavepackets, each one traveling on a separate diabatic potential energy surface. The wavepackets take the form of…Lorenzo Bocchi, Jia-Xi Zeng, Michele Ceotto·Jul 10, 2026SaveLearn
Disorder-Induced Localization of Molecular Polaritons Despite Spectroscopic Strong CouplingMolecular polaritons are hybrid light--matter quasiparticles whose collective character is often associated with molecular excitations extending over many emitters. However, molecular ensembles are…Amitav Sahu, Tönu Pullerits·Jul 10, 2026SaveLearn
Quantum phases in endofullerene zigzag chainsWe employ large-scale density matrix renormalization group calculations to study the quantum phases of dipolar molecules confined in bent (zigzag) endofullerene chains, as a function of the chain…Tobias Serwatka, Muhammad Shaeer Moeed, Roger G. Melko et al.·Jul 10, 2026SaveLearn
Serially Improved GTOs for Molecular Applications (SIGMA): basis sets from monovalent ionsA new family of ionic basis sets, denoted iσXZ1, is presented for molecular calculations on systems containing monovalent ions. The basis sets extend the SIGMA family by explicitly accounting for the…Ignacio Ema, Guillermo Ramirez, Rafael Lopez et al.·Jul 10, 2026SaveLearn
Modelling the photocatalytic oxidation of methane and other air pollutants for applications in ventilation systemsPhotocatalytic oxidation (PCO) is a promising strategy for indoor air purification and outdoor pollutant abatement, potentially offering treatment for climate- and health-relevant pollutants such as…Samuel D. Tomlinson, Aliki Marina Tsopelakou, Tzia Ming Onn et al.·Jul 10, 2026SaveLearn
TUNA: A streamlined quantum chemistry program for atoms and diatomicsWe present TUNA, an open-source quantum chemistry program specifically designed for atoms and diatomic molecules. Within this narrow molecular domain, a broad and consistent set of electronic…Harry Brough·Jul 10, 2026SaveLearn
Non-equilibrium state during proton-deuteron exchange at a liquid-liquid interfaceProton-deuteron exchange is a very fast process, even across macroscopic length scales. Here we directly and quantitatively measure the formation of HDO within the first 100 microseconds of the…Tillmann Buttersack, Niclas Sven Mueller, Giulia Carini et al.·Jul 10, 2026SaveLearn
Molecular Tuning of Charge-Transfer Resonance in Plasmonic NanocavitiesInterfacial charge-transfer processes play a critical role in plasmon-enhanced spectroscopy, yet the energetic conditions governing charge-transfer resonance within molecule-metal nanocavities remain…Hasher Irshada, Francesco Ciccarello, Konstantin Malchow et al.·Jul 9, 2026SaveLearn
State-Averaged Density Matrix Embedding Theory for Local ExcitationsDensity matrix embedding theory (DMET) provides an elegant framework in quantum chemistry to describe local properties of chemical systems that allows a high-level method being used to solve an…Zhe-Bin Guan, Hong Jiang·Jul 9, 2026SaveLearn
Charge-partition pathways in strong-field photoionization of carbonyl sulfide monomers and dimersStrong-field photoionization of molecules and molecular clusters gives rise to a rich variety of fragmentation pathways governed by charge localization and redistribution on ultrafast timescales.…Chao He, Xinyue Zhang, Cangtao Yin et al.·Jul 9, 2026SaveLearn
Reaction-network reasoning with frontier models for experimentally confirmed catalyst-selectivity hypothesesCatalysts are essential for sustainable chemical manufacturing, yet discovering novel architectures remains a bottleneck dominated by trial-and-error experimentation and computationally intensive…Sutanay Choudhury, Anwesha Banerjee, Udishnu Sanyal et al.·Jul 9, 2026SaveLearn
Quantum Dynamical and isotopic effects for Hydrogen isotopes scattering at W(110) surfaceWe investigate the scattering of hydrogen isotopes at the W(110) surface using both classical and quantum dynamics approaches to elucidate the role of quantum effects in this system. To characterize…Raúl Bombín, Oihana Galparsoro, Daniel Peláez et al.·Jul 9, 2026SaveLearn
Coherent vibrational wave packet motion in ErCry4a proteins monitors the redox state of the flavin chromophoreCryptochromes are blue-light-sensitive flavoproteins that play central roles in biological function. In European robin (Erithacus rubecula) ErCry4a proteins, optical excitation of their flavin…Krishan Kumar, Daniel Timmer, Maryam Khazani et al.·Jul 8, 2026SaveLearn
Atomistic Modeling for Electro-chemical ReactionsComputational modeling plays a central role in advancing our understanding of electro-chemical reactions and may thus guide the rational development of sustainable energy technologies. Despite…K. Doblhoff-Dier, B. Ballotta, L. Bonati et al.·Jul 8, 2026SaveLearn
Plasmonic Cavity Quantum Dynamics under Linear Vibronic CouplingModeling the quantum dynamics of plasmonic excitations -- collective oscillations of free electrons interacting with light -- remains a significant theoretical challenge, particularly due to the need…Mohammad Shams, Kimia Kargar, David Mendive-Tapia et al.·Jul 8, 2026SaveLearn
Probing Extended Recognition Sites in Zn-Metalloproteins via Quantum Chemistry and Polarizable Molecular DynamicsZn-metalloproteins play vital roles in numerous metabolic processes, making them high-value targets for structure-based drug design. To advance these efforts, it is useful to unravel the individual…Nohad Gresh, Jean-Philip Piquemal·Jul 8, 2026SaveLearn
Physically-Relevant Information Learning in High-Dimensional Time-Derivatives SpacesUnderstanding the physics of many-body complex dynamical systems may be a non-trivial task. High-dimensional analysis approaches are often deemed necessary to prevent losing important information.…Domiziano Doria, Matteo Becchi, Giovanni M. Pavan·Jul 8, 2026SaveLearn
Radical-Fragment Many-Body Expansion for Linear Alkane Quantum ChemistryWe introduce a radical-fragment many-body expansion at the two-body level (MBE2) for quantum chemistry of linear alkanes. Instead of heterolytic bond cleavage with hydrogen capping atoms and…Daniel Sierra-Sosa, Jorge Saavedra, Santiago Solares et al.·Jul 8, 2026SaveLearn