Unraveling the PFAS helix: A statistical approachThe extreme persistence of per- and polyfluoroalkyl substances (PFAS) in the environment is rooted in their three-dimensional molecular conformation. The helical twist adopted by perfluoroalkyl…Pranoy Ray, Haden Cavalli, Gashaw Bizana et al.·Aug 28, 2026SaveLearn
Enumerating Chemical Structures, Stereoisomers, and Stereogenic Units with Analytic CombinatoricsThe enumeration of chemical structures traditionally relies on graph- and group-theoretic techniques, including Pólya theory, in order to account for stereochemical symmetries. These methods require…Casper Asbjørn Eriksen, Daniel Merkle·Aug 28, 2026SaveLearn
libNLPBE: An Open-Source Python Package for Solving the Non-Linear Poisson-Boltzmann EquationSolvent environments surrounding a solute can significantly alter its chemical properties. These changes become more prominent in electrolyte solutions, where mobile ions largely influence the solute…Jun-Hyeong Kim, Weitao Yang·Aug 28, 2026SaveLearn
A reaction volume bias Monte Carlo trial for sampling chemisorption in confinementMolecular modeling of chemisorption with Monte Carlo requires the development of new trial moves to efficiently sample complex fluids such as water in Bronsted acid zeolites. Here, we develop a…Samiha Sharlin, Harold W. Hatch, Daniel W. Siderius et al.·Aug 28, 2026SaveLearn
Third-order Algebraic Diagrammatic Construction Renormalized by Particle-Particle LaddersThe algebraic diagrammatic construction (ADC) of the electronic self-energy is based on Moller-Plesset perturbation theory. Its vertices contain bare energy denominators that do not capture…Arno Förster·Aug 28, 2026SaveLearn
Model-free Reconstruction of Molecular Energy Levels by Broadband Kilohertz-accurate Cavity-enhanced SpectroscopyAssigning the lines of high-resolution molecular spectra to quantum states requires a Hamiltonian model and substantial expert intervention, so the spectra of larger molecules accumulate vast numbers…S. Vasilchenko, A. -W. Liu, C. -X. Zuo et al.·Aug 28, 2026SaveLearn
Projected q-Shells for Nested Gausslet BasesElectronic-structure calculations require a finite representation of both the electronic wave functions and their Coulomb interaction. Conventional compact basis sets lead to a four-index…Steven R. White·Aug 28, 2026SaveLearn
Mode-Specific Dynamics of CO2 Hydrogenation on Copper: The Hidden Role of Molecular RotationCatalytic hydrogenation of CO2 to formate on copper is a key elementary step for CO2 utilization. Previous experimental and theoretical studies suggested an Eley-Rideal mechanism…Junfan Xia, Zhikai Jiang, Yaolong Zhang et al.·Aug 28, 2026SaveLearn
Resolving Spin-Phonon Relaxation Pathways in Molecular Qubits via Regularized RegressionDesigning molecular qubits requires controlling the spin-lattice relaxation pathways that fundamentally limit the coherence time. For spin-1/2 molecular qubits, significant discrepancies remain…Sayan Banerjee·Aug 28, 2026SaveLearn
Molecular Transferability of a Noble-Gas Coordinate for Electronegativity EqualizationCharge-equilibration models predict how electrons redistribute over a molecule more cheaply than quantum chemistry, and each begins from a table of atomic electronegativities and hardnesses. A recent…Megan Simons, Jonathan Washburn, Elshad Allahyarov·Aug 27, 2026SaveLearn
Scaling Neural Network Quantum States for Ab Initio Quantum ChemistryNeural-network quantum states (NNQSs) can represent many-electron wave functions without explicitly enumerating the determinant space, but their accuracy depends jointly on model size and…Chenxi Yu, Hanlin Kong, Jianan Wei et al.·Aug 27, 2026SaveLearn
Real-Time Emergence of Charge-Transfer-to-Solvent States from Core ExcitationCharge-transfer-to-solvent (CTTS) excitations provide a chemically central route to generating hydrated electrons and initiating redox chemistry in solution, yet the earliest stage of CTTS---the…Jiří Suchan, B. Scott Fales, Benjamin G. Levine et al.·Aug 27, 2026SaveLearn
ElemCo.jl: A Julia package for electron-correlation methodsWe present ElemCo.jl, an open-source Julia package for molecular electronic structure and properties calculations with a particular emphasis on Coupled Cluster and Distinguishable Cluster methods.…Daniel Kats, Charlotte Rickert, Thomas Schraivogel et al.·Aug 27, 2026SaveLearn
Franson-Interferometric Bounds on Entangled Two-Photon AbsorptionEntangled photons offer quantum correlations with no classical analogue. In entangled pair two-photon absorption (ETPA), absorption rate is predicted to scale linearly rather than quadratically with…Albin Hedse, Sankaran Ramesh, Luis Matheis et al.·Aug 27, 2026SaveLearn
The off-diagonal low rank property: new opportunities for low-scaling computational chemistry methodsMany matrices in computational chemistry are neither sparse nor low-rank, making the design of low-scaling algorithms difficult. In this Perspective, we point out that many important matrices in…Zikuan Wang·Aug 27, 2026SaveLearn
Core-valence double ionization of SF6 involving S2p, F1s and S1s inner shellsCore-valence double ionization electron spectra near the S2p, F1s and S1s edges of SF6 are presented, analyzed and compared with conventional valence photoelectron spectra and quantum chemical…Veronica Daver Ideböhn, Daniel M. Pereira, Lucas M. Cornetta et al.·Aug 26, 2026SaveLearn
Benchmark of Multi-Channel Dyson Equation and Algebraic Diagrammatic Construction Methods for moleculesThe Dyson-algebraic diagrammatic construction (ADC) and the multi-channel Dyson equation (MCDE) formalisms explicitly leverage multi-particle channels to formulate correlated theories of the…Mike Keizer, Stefano Paggi, J. Arjan Berger et al.·Aug 26, 2026SaveLearn
Battery Recycling: Mechanistic Modelling of LiCoO2 Leaching with Coupled Diffusion-Reaction Kinetics and Film PassivationWe developed a new mechanistic model for lithium and cobalt recovery during acidic-reductive leaching from LiCoO2. The system considers HCl as an acid and H2O2 as a reducing agent. The model…Uddipta Sarma, Ganesh Madabattula·Aug 26, 2026SaveLearn
An embedding method with constant potential boundary conditionsWe present a self-consistent field framework for finite embedded quantum-chemical clusters with constant potential boundary conditions. The coupling is realized through an energy-independent…Lisa Hetzel, Martin Head-Gordon, Christopher J. Stein·Aug 25, 2026SaveLearn
Exploring electron transport in carbon wire systems using a wave function-based multiconfigurational non-equilibrium Green's function approachOne-dimensional carbon wire materials are an interesting class of materials which have potentially useful applications in sub-nanoscale junction technology due to their unique quantum transport…Pranesh Raghavendran, Gabriela E. Campbell, Erik P. Hoy et al.·Aug 25, 2026SaveLearn
Visualizing and Quantifying Atomic Contributions to Raman Intensities governed by Spatially-Resolved Atomic InterferencesRaman spectroscopy is commonly reduced to molecular fingerprint sensing, neglecting Raman intensities. Atomic Raman intensity contributions trace Raman intensities back to their microscopic origin…Marc Bröckel, Johannes Gierschner, Alfred J Meixner et al.·Aug 25, 2026SaveLearn
Dynamical Consequences of Nontrivial Topology of Molecular Conical IntersectionsThe topology of the electronic structure for an avoided crossing and a conical intersection (CI) is different and is characterized by the presence of the geometric phase in the electronic…Indranil Ghosh, Kush Banker, Gregory S. Engel·Aug 25, 2026SaveLearn
Collective intermolecular Coulombic decay beyond CoulombIntermolecular Coulombic decay (ICD) is a widely spread phenomenon in nature and laboratory in which the excess energy of a donor is utilized to ionize a nearby acceptor. If the excess energy is…Alan G. Falkowski, Lorenz S. Cederbaum·Aug 25, 2026SaveLearn
Efficient, precise DFT calculations of NMR shieldings: Revisiting the finite field approachAbsolute nuclear magnetic shielding constants and relative chemical shifts are second-derivative response properties that underpin the interpretation of Nuclear Magnetic Resonance (NMR) spectra and…Xiao Liu, Kaushik D. Nanda, Jiashu Liang et al.·Aug 25, 2026SaveLearn
Quantum Vibronic Dynamics Shape Catalytically Relevant Au-Ligand Interfaces in Atomically Precise Gold NanoclustersAtomically precise gold nanoclusters are versatile for photocatalysis and energy conversion because their electronic structure stems from strong metal-ligand interactions. However, these interactions…Mengyuan Cui, Tianrui Chen, Junhua Zhou et al.·Aug 25, 2026SaveLearn