Nonlinear Freezing of Vibrational Polariton Transport via Mesoscale SimulationsTwo-dimensional real-space imaging of vibrational polariton transport in planar Fabry--Pérot microcavities is numerically simulated via the mesoscale cavity molecular dynamics approach, which…Xinwei Ji, Tao E. Li·Jun 25, 2026SaveLearn
Direct imaging of enantiomer-specific orientation dynamics in unidirectionally rotating chiral moleculesSelectively controlling the dynamics of molecular enantiomers underlies advances across chemistry, biology, and physics, yet direct imaging of enantiomer-specific motion has so far remained elusive.…Kenta Mizuse, Ilia Tutunnikov, Long Xu et al.·Jun 25, 2026SaveLearn
Perturbatively Corrected Linear Response Selected Configuration InteractionSelected configuration interaction (SCI) methods have emerged as powerful, lower-cost alternatives to full configuration interaction (FCI) for ground- and excited-state energies. Still, calculating…Peter Reinholdt, Erik Kjellgren, Jacob Kongsted·Jun 25, 2026SaveLearn
An Iterative Dual-Channel Neural Quantum State Algorithm for Selected Configuration InteractionAccurately solving the electronic Schrödinger equation for strongly correlated systems remains a central challenge in quantum chemistry, where the exponential growth of configuration space limits the…Jen-Yu Chang, Yi-Chun Chang, Yu-Jui Lin et al.·Jun 25, 2026SaveLearn
FNO-CCSDTQ(5)Λ as an economical alternative for connected quintuple excitations contributions in coupled cluster thermochemistryContributions from connected quintuple excitations in coupled cluster theory can reach the 0.5 kcal/mol range, important enough to matter in accurate computational thermochemistry, yet the very steep…Gregory H. Jones, Aditya Barman, Margarita Shepelenko et al.·Jun 25, 2026SaveLearn
From Full Dynamic to Pure Static: A Family of GW-Based ApproximationsWe introduce a systematic hierarchy of one-body Green's function methods derived from the GW approximation, constructed by progressively reducing the dynamical content of the self-energy.…Pierre-François Loos, Johannes Tölle·Jun 25, 2026SaveLearn
A Machine-Learning Framework for Efficient Ring-Polymer Instanton Rate CalculationsWe develop an efficient machine-learning framework for ring-polymer instanton rate calculations that combines Gaussian process regression (GPR)-enhanced line integral string optimization with…Chenghao Zhang, Amke Nimmrich, Axel Gomez et al.·Jun 25, 2026SaveLearn
Molecular mechanism of ice nucleation on feldsparUnderstanding how water transforms into ice at complex surfaces is central to a wide range of natural and technological processes, yet molecular simulations of this transformation have largely been…Wanqi Zhou, Pablo M. Piaggi·Jun 25, 2026SaveLearn
A Transferable Model of Molecular Exchange-Repulsion Interaction from Anisotropic Valence Density OverlapPauli exchange-repulsion is the dominant short-range intermolecular interaction and it is an essential component of molecular force fields. Current approaches to modeling Pauli repulsion in molecular…Dahvyd Wing, Alexandre Tkatchenko·Jun 25, 2026SaveLearn
Efficient and reliable modeling of large π-electron systems with the Pariser--Parr--Pople Hamiltonian and pCCD-based methodsModel Hamiltonians offer a cost-effective way to capture the key physics of large π-conjugated systems. In this work, we combine the Pariser--Parr--Pople (PPP) model Hamiltonian with pair Coupled…Zahra Karimi, Somayeh Ahmadkhani, Katharina Boguslawski et al.·Jun 25, 2026SaveLearn
Vacuum Moisture Swing Direct Air Capture: A Low-Thermal, Water-Managed Pathway for Scalable CO2 RemovalDirect Air Capture remains highly energy intensive, with most systems relying on high-temperature regeneration of amines or metal oxides. Here we present the first comprehensive evaluation of a…Stephano Sinyangwe, Sierra Binney, Gray Becker et al.·Jun 24, 2026SaveLearn
Consistent Initial States with Constant Circuit Depth for Quantum Computational ChemistryVariational quantum eigensolvers have been extensively studied, yet there are still no methods that offer black-box applicability with consistent performance. Separable pair approximations promise to…Lily Barta, Jakob S. Kottmann·Jun 24, 2026SaveLearn
Converging on bound states in coupled-channel calculationsWe develop a robust algorithm for locating bound states in coupled-channel calculations. Bound states exist at energies where an individual eigenvalue of a log-derivative or ratio matching matrix…C. Ruth Le Sueur, James F. E. Croft, Jeremy M. Hutson·Jun 24, 2026SaveLearn
Category Theoretic Framework for Chemistry I: a Tower of ChemistryMany laws of chemistry are exact within a limited scope and acquire a separate caveat outside it, and the caveats are usually treated as unrelated. This work argues that they share one cause. Each…Kyunghoon Han·Jun 24, 2026SaveLearn
Developing fast, accurate and spin pure calculations of organic diradical electronic structureOrganic diradical molecules have emerged in recent years as highly promising candidates for next generation optoelectronic and quantum information technologies. As efforts continue to synthesise…Joseph T. Kielty, Hugh G. A. Burton, Timothy J. H. Hele·Jun 24, 2026SaveLearn
Sustainable photocatalytic CO2 conversion using microalgae as a carbon-negative scavengerPhotocatalytic CO2 conversion driven by solar energy is a highly promising approach in addressing rising atmospheric CO2 levels; however, its practical application remains limited by low conversion…Ho Truong Nam Hai, Augusto Ducati Luchessi, Makoto Arita et al.·Jun 24, 2026SaveLearn
More converged, less accurate? Reassessing standard choices for ab initio water using machine learning potentialsAccurately simulating the properties of liquid water remains a central challenge in molecular simulations. In this work, we use machine learning potentials to investigate how the convergence settings…Hubert Beck, Ondrej Marsalek·Jun 24, 2026SaveLearn
Four-component relativistic calculations in a multiwavelet basis with improved convergenceWe revive an approach to solve the Dirac equation originally proposed by Kutzelnigg which makes use of the squared Dirac operator D2. This approach holds the promise to avoid…Jacopo Masotti, Roberto Di Remigio Eikås, Christian Tantardini et al.·Jun 24, 2026SaveLearn
ConSolv: Solvent-Conditional Machine Learning Implicit Solvent PotentialImplicit solvent machine learning potentials (MLPs) offer a powerful route to bridging the gap between accuracy and efficiency in molecular simulations. However, existing models have largely focused…Linying Zhang, Julija Zavadlav·Jun 23, 2026SaveLearn
Polyatomic Thermal Radiative Dissociation in MicrocavitiesBlackbody infrared radiative dissociation (BIRD) activates molecules through successive absorption of ambient thermal photons until the internal energy reaches a dissociation threshold. Because these…Enes Suyabatmaz, Tuan Nguyen, Raphael F. Ribeiro·Jun 23, 2026SaveLearn
Quantum nuclear and band-dispersion effects recover near-UV absorption in short-hydrogen-bonded organic crystalsNear-UV optical absorption is increasingly reported in hydrogen-bonded organic and biomolecular materials lacking aromatic or extended pi-conjugated chromophores, yet its microscopic origin remains…Jonas Hänseroth, Max Großmann, Malte Grunert et al.·Jun 23, 2026SaveLearn
The Finite Coulomb Lattice Sum: A Resolution of Conditional Convergence through Exact Shape and SizeThis work examines conditionally convergent Coulomb lattice sums under periodic boundary conditions. The recently developed finite lattice sum cleanly decomposes the series into three distinct…Yang He, Zhonghan Hu·Jun 23, 2026SaveLearn
Dynamic Response Functions for Cavity Quantum Electrodynamics Hartree-Fock TheoryFrequency-dependent linear and quadratic response functions are implemented for a cavity quantum electrodynamics (QED) generalization of Hartree-Fock (HF) theory. Dynamic electric dipole…Stephen H. Yuwono, Katie A. Crouch, A. Eugene DePrince·Jun 23, 2026SaveLearn
Enhancing quantum-classical configuration interaction methods using a neural-network classifierSelected configuration interaction methods achieve near-exact electronic structure calculations by iteratively constructing compact variational spaces, but their efficiency depends critically on the…Severino Zeni, Giovanni Varutti, Jacopo Nespolo et al.·Jun 23, 2026SaveLearn
Investigating causality between principal components in protein dynamicsPrincipal component analysis (PCA) is widely used to characterize collective protein motions from molecular dynamics (MD) simulations. While PCA identifies the dominant modes of structural…Debarshi Banerjee, Ali Hassanali, Alessandro Laio·Jun 23, 2026SaveLearn