Vibrational Circular Dichroism enhancement in conformationally flexible transition metal complexesWe extend our previously developed approach for calculating enhanced vibrational circular dichroism (VCD) spectra of transition-metal complexes to systems for which conformational flexibility is key…Mariia Sapova, Menno de Boer, Wybren Jan Buma et al.·Jul 20, 2026SaveLearn
Disorder-induced Dark States Line Shape in Pump-Probe Spectroscopy of PolaritonsThe formation of hybrid light--matter states called polaritons provides a route to shape the photophysics and photochemistry of molecules. Accordingly, the dynamics of polaritons following…Luca Nils Philipp, Julian Lüttig, Roland Mitrić·Jul 20, 2026SaveLearn
Multireference Density Matrix Embedding for Spin-Phonon RelaxationSpin-phonon coupling governs magnetic relaxation in numerous systems including single-molecule magnets and molecular spin qubits. In most cases, the accurate prediction of spin relaxation rates…Shreya Verma, Antonio L. Mariano, Matthew R. Hermes et al.·Jul 20, 2026SaveLearn
Interpolative Separable Density-Fitting for Transcorrelated HamiltoniansThe transcorrelated (TC) method dramatically accelerates the convergence of correlated calculations toward the complete-basis-set (CBS) limit by folding a Jastrow correlator into the Hamiltonian via…Ke Liao, Yifan Cheng, Werner Dobrautz et al.·Jul 19, 2026SaveLearn
Reference Energies for Non-Relativistic Core Ionization PotentialsDeep-lying core electrons carry highly localized, site-specific information that forms the basis of X-ray photoelectron spectroscopy. Accurately predicting their associated core ionization potentials…Antoine Marie, Loris Burth, Pierre-François Loos·Jul 19, 2026SaveLearn
Chemical Interpretation of Time-Dependent Coupled-Cluster TheoryWhile providing a highly accurate framework for simulating laser-induced many-electron dynamics in atom and molecules, including linear and nonlinear steady-state and transient absorption spectra,…Aparna Krishnan, Håkon Emil Kristiansen, Benjamin G. Peyton et al.·Jul 18, 2026SaveLearn
Resolving the Bubble Puzzle: Hydrogen Peroxide Formation Precedes Hydroxyl Radicals in Microbubbles and is Governed by Solid-Water InterfacesAn alternative explanation is presented for recent reports that attribute sustained chemiluminescence (CL) and electrochemiluminescence (ECL) from electrogenerated microbubbles on steel or copper…Muzzamil Ahmad Eatoo, Abdul Hamid Emwas, Najeh Kharbatia et al.·Jul 17, 2026SaveLearn
SONIC: Symmetry-Oriented Non-redundant Internal CoordinatesInternal coordinates are the natural language of molecular structure, but automatic non-redundant constructions remain difficult for fused rings, high coordination, molecular symmetry, and weakly…Vincenzo Barone·Jul 17, 2026SaveLearn
Stochastic Resetting: A Non-Equilibrium Framework for Prediction, Inference and DesignStochastic resetting has evolved from a simple model of diffusive search acceleration into a general framework for predicting, inferring, and controlling stochastic dynamics far from equilibrium. Its…Tommer D. Keidar, Sagi Meir, Nir Sherf et al.·Jul 17, 2026SaveLearn
Nonadiabatic excited-state dynamics with quantum Monte Carlo-trained machine learning: azomethane as a stringent testWe introduce quantum Monte Carlo (QMC)-trained multi-state machine-learned (ML) force fields for nonadiabatic excited-state dynamics, targeting photochemical processes in which the electronic…Alfonso Annarelli, Emiel Slootman, Claudia Filippi·Jul 17, 2026SaveLearn
GW reduced density matrix from iterated linearized Dyson equationIterating the Dyson equation with the static part of the self-energy leads to a concise and possibly improved expression of the one-body reduced density matrix from any self-energy approximation.…Fabien Bruneval, Erik Verzijl, Arno Förster et al.·Jul 17, 2026SaveLearn
Large CISS Polarization from the Hierarchy Between Transport and Geometrical Spin CurrentsLarge spin polarization observed in chiral-induced spin selectivity (CISS) remains difficult to explain quantitatively. Experimental polarizations measured in chiral molecular systems are often…Zeev Vager·Jul 17, 2026SaveLearn
Machine learning of electronic structure and atomistic properties from the external potentialElectronic structure calculations remain a major bottleneck in atomistic simulations and, not surprisingly, have attracted significant attention in machine learning (ML). Most existing approaches…Jigyasa Nigam, Tess Smidt, Geneviève Dusson·Jul 17, 2026SaveLearn
Empowering Neural Network-based Quantum Monte Carlo with Local PseudopotentialsNeural Network-based Quantum Monte Carlo (NNQMC), an emerging method for solving many-body quantum systems with high accuracy, has been mainly applied to small systems due to demanding computation…Weizhong Fu, Ryunosuke Fujimaru, Ruichen Li et al.·Jul 17, 2026SaveLearn
A Mesoscopic Ginzburg--Landau Model for Vibrational Strong Coupling Enhanced Rayleigh Scattering in Molecular LiquidsRecent experiments by Sandeep et al. [Angew. Chem. Int. Ed. 65, e16917 (2026)] suggest that vibrational strong coupling (VSC) in molecular liquids can generate mesoscopic phenomena beyond…Wenxiang Ying, Abraham Nitzan·Jul 16, 2026SaveLearn
Electronic Structure Calculations from Occupation Numbers on Quantum ComputersWe present a quantum-classical algorithm for electronic structure calculations that dramatically reduces the quantum measurement cost of variational quantum eigensolver (VQE) approaches. While…Edison X. Salazar, Juan Felipe Huan Lew-Yee, and Mario Piris·Jul 16, 2026SaveLearn
Intriguing Electronic Structures of C8 and C12 Carbon RingsWe report on the ground and numerous excited electronic states. In the ground state the C4n rings are closed-shell systems possessing polyynic structures and can be classified as double anti-aromatic…Yi-Fan Yang, Di Liu Zhong-Hua Cui, Bing Yan et al.·Jul 16, 2026SaveLearn
Accelerated descriptor-free path sampling for protein-ligand binding kineticsThe kinetics of protein-ligand binding systems are increasingly recognized as a key determinant of drug efficacy, yet remain far harder to compute than binding affinities. Existing kinetics methods…Simon M. Lichtinger, Roberto Covino·Jul 16, 2026SaveLearn
Interaction energies of H2 and CO on transition-metal surfaces computed by a range-separated hybrid van der Waals density functionalDissociative chemisorption (DC) of H2 on the Cu(111) surface is a prototypical problem for understanding elements of heterogeneous catalysis [Science 326, 832 (2009)]. The challenge lies in…Per Hyldgaard·Jul 16, 2026SaveLearn
Full-data accuracy with fewer labels for training and fine-tuning machine-learning force fieldsMachine-learning force fields (MLFFs) are reliable only near their training distribution, making efficient construction of diverse training sets a major bottleneck for both train-from-scratch and…Sheng Bi, Yi-Ze Wang, Jun Cheng·Jul 16, 2026SaveLearn
How Alkali Metal Cations Affect the Structure and Reactivity of the Hydrated DielectronHydrated electrons of opposite spins pair to form dielectrons at sufficiently high concentrations that can be achieved by dissolution of alkali metals in water. While experimental investigations of…Tatiana Nemirovich, Pavel Jungwirth, Ondrej Marsalek·Jul 16, 2026SaveLearn
Thawed Gaussian Ehrenfest dynamicsEhrenfest dynamics is a widely used mixed quantum--classical approach for nonadiabatic molecular dynamics, whereas thawed Gaussian wavepacket dynamics provides an efficient semiclassical description…Jiří J. L. Vaníček·Jul 16, 2026SaveLearn
Modular molecular toolkit for photochemical energy conversion in a self-assembling nanocontainerProduction of useful chemicals using photoelectrochemical biohybrid devices offers an environmentally friendly alternative to existing energetically demanding processes. These devices exploit…David Kaftan, David Bina, Guy Michel Wolf et al.·Jul 16, 2026SaveLearn
Electronic Structure in a Phase Space, non-Born-Oppenheimer Framework: Geometric Forces and Moody-Shapere-Wilzcek RevisitedWe revisit the three-body problem in quantum mechanics in two and three dimensions, generating both exact eigenvalues and eigenvectors of the Hamiltonian and a series of approximate solutions as…Mansi Bhati, D. Vale Cofer-Shabica, Jonathan I. Rawlinson et al.·Jul 16, 2026SaveLearn
Tree Tensor Networks Methods for Efficient Calculation of Molecular Vibrational SpectraWe develop and employ general Tree Tensor Networks (TTNs) to compute the vibrational spectra for two model systems: a set of 64-dimensional coupled oscillators and acetonitrile. We explore various…Shuo Sun, Richard M. Milbradt, Stefan Knecht et al.·Jul 16, 2026SaveLearn