A Cartesian-3j Framework for Machine Learning Interatomic PotentialsMachine learning interatomic potentials (MLIPs) have brought substantial gains in the extrapolation capability in computational chemistry. However, most equivariant models are typically built with…Zemin Xu, Chenyu Wu, Wenbo Xie et al.·Jun 2, 2026SaveLearn
Vibrations Drive Ultrafast Intersystem Crossing of a Photoexcited Cr(III) ComplexThe Cr(III) coordination complex serves as an archetypical 3d transition metal system for probing ultrafast excited-state dynamics with spin conversion due to its intrinsic intersystem crossing (ISC)…Ying You, James K. McCusker, Arshad Mehmood et al.·Jun 1, 2026SaveLearn
Controlling S2 in Broken-symmetry Density Functional Theory Calculations via Constrained OptimizationAccurate determination of magnetic exchange coupling constants (J) from density functional theory (DFT) remains challenging, particularly for open-shell systems where broken-symmetry (BS) solutions…Jeronimo Lira, Juan E. Peralta·Jun 1, 2026SaveLearn
Approximating Hartree-Fock theory via an efficiently local reformulationWe explore a reorganized framework for the Hartree Fock equations that allows varying patterns of locality to be imposed on the molecular orbitals while maintaining a highly efficient self-consistent…Trine Kay Quady, Eric Neuscamman·Jun 1, 2026SaveLearn
Excitonic and Charge-Transfer Contributions to Molecular Dimer Absorption: A Decomposition Approach Applied to a BPEA DimerElectronic absorption spectra of multichromophoric systems are often governed by complex excited-state structures arising from excitonic and charge-transfer (CT) interactions between chromophores,…Serguei V. Feskov, Ivan F. Antipov, Anatoly I. Ivanov·Jun 1, 2026SaveLearn
Control of protein activity by photoinduced spin polarized charge reorganizationConsiderable electric fields are present within living cells, and the role of bioelectricity has been well established at the organismal level. Yet little is known about electric-field effects on…Shirsendu Ghosh, Koyel Banerjee-Ghosh, Dorit Levy et al.·Jun 1, 2026SaveLearn
Dynamic Breaking of Mirror Symmetry in Spin-Dependent Electron Transport through Chiral Media Causes Enantiomeric ExcessesTwo fundamental questions have puzzled scientists for more than 150 years. How did life become homochiral and why was this specific handedness selected. Recently, it has been shown that homochirality…Yossi Paltiel, Daniel Goldberg, Nir Yuran et al.·Jun 1, 2026SaveLearn
Control of Electrons Spin Eliminates Hydrogen Peroxide Formation During Water SplittingThe production of hydrogen through water splitting in a photoelectrochemical cell suffers from an overpotential that limits the efficiencies. In addition, hydrogen-peroxide formation is identified as…Wilbert Mtangi, Francesco Tassinari, Kiran Vankayala et al.·Jun 1, 2026SaveLearn
Free complement method with Gaussian expanded complements: hierarchical decontraction to mitigate the exponential wall before selectionThe previous work (arXiv:2508.04635) of the free complement (FC) method with Gaussian expanded complement functions adopts the Slater initial wavefunction. This may introduce an exponential…Cong Wang·Jun 1, 2026SaveLearn
Ergodicity and Measurements In Static and Dynamic Light ScatteringStatic Light Scattering (SLS) and Dynamic Light Scattering (DLS) are very important techniques to study the characteristics of nano-particles in dispersion. The data of SLS is determined by the…Yong Sun·Jun 1, 2026SaveLearn
Double Electron Attachment and Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with Full and Active-Space Treatments of 4-Particle-2-Hole and 4-Hole-2-Particle Excitations and Three-Body ClustersThe double electron attachment (DEA) and double ionization potential (DIP) equation-of-motion coupled-cluster (EOMCC) methods including up to 4-particle-2-hole (4p-2h) and 4-hole-2-particle…Jun Shen, Karthik Gururangan, Piotr Piecuch·May 31, 2026SaveLearn
Two-dimensional fluorescence spectroscopy with quantum entangled photons: Idler-referenced timing without pump detectionEntangled photons have attracted increasing interest as resources for developing time-resolved spectroscopic techniques. Theoretical studies suggest that their non-classical correlations enable…Yuta Fujihashi, Akihito Ishizaki·May 31, 2026SaveLearn
All-Electron Relativistic Fully Self-Consistent GW Study of Heteronuclear Actinide-Containing DiatomicsThe fully self-consistent GW (scGW) approximation provides a Green's-function approach that is starting-point independent and offers a favorable cost-to-accuracy balance compared to…Jacob Adamski, Vibin Abraham, Dominika Zgid·May 29, 2026SaveLearn
Thermal chemical reactivity in Frenkel exciton-polariton cavitiesHybrid light-matter states formed under strong coupling between molecular excitations and confined electromagnetic modes provide a potential route to modify chemical properties. Here we compute and…Bingyu Cui, Abraham Nitzan·May 29, 2026SaveLearn
MLIPilot: LLM-Driven Auto-Research for Machine-Learned Interatomic PotentialsConstructing production-quality machine-learned interatomic potentials (MLIPs) requires balancing accuracy, dynamical stability, and computational throughput under constraints that are not captured…Etinosa Osaro, Santosh Adhikari, Stamatia Zavitsanou et al.·May 29, 2026SaveLearn
A Phase Space Signature of Quantum Roaming in Chesnavich's ModelRoaming reactions occur when a molecule enters a near-dissociation region, avoids immediate separation, and later forms products by a pathway not controlled by the conventional tight transition-state…Stephen Wiggins·May 29, 2026SaveLearn
Accurate, full-dimensional computations of thousands of complex vibrational eigenstates with tree tensor network statesTree tensor network states (TTNSs) combined with the density matrix renormalization group (DMRG) are emerging as powerful tools for vibrational and vibronic structure simulations in molecules with…Henrik R. Larsson, Brieuc Le Dé, Gino E. Gamboni·May 29, 2026SaveLearn
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory(DFT): III. Inclusion of Relaxation and Application to LiHIdeal density-functional approximations (DFAs) should account for dynamic, static, and nondynamic correlation. While common DFAs struggle with the latter two, the Ziegler-Rauk-Baerends-Daul multiplet…Mark E Casida, Abraham Ponra, Gadzikano Munyuki et al.·May 28, 2026SaveLearn
Low-energy electron attachment to NO2: absolute cross sectionsResonances from electron attachment to NO2 have been identified in the total electron scattering cross sections (TCS) measured with a magnetically confined electron transmission apparatus.…Ana I. Lozano, Francisco Blanco, Juan C. Oller et al.·May 28, 2026SaveLearn
Perspective of Fermi's golden rule and its generalizations in chemical physicsThis perspective provides a succinct history of Fermi's golden rule (FGR), overview of its derivation, assumptions, and representative forms. Major applications of FGR, mostly in the field of…Seogjoo J. Jang, Goun Kim, Young Min Rhee·May 28, 2026SaveLearn
Adaptive tensor train metadynamics for high-dimensional free energy explorationA key challenge for molecular dynamics simulations is efficient exploration of free energy landscapes over relevant collective variables (CV). Common methods for enhancing sampling become…Nils E. Strand, Siyao Yang, Yuehaw Khoo et al.·May 28, 2026SaveLearn
Faster Molecular Dynamics with Neural Network Potentials via Distilled Multiple Time-Stepping and Non-Conservative ForcesFollowing our previous work (J. Phys. Chem. Lett., 2026, 17, 5, 1288-1295), we propose the DMTS-NC approach, a distilled multi-time-step (DMTS) strategy using non-conservative (NC) forces to further…Nicolaï Gouraud, Côme Cattin, Thomas Plé et al.·May 28, 2026SaveLearn
How Atoms Interact Within MoleculesFundamental understanding of interatomic forces in molecules must emerge from quantum mechanics, yet widely used empirical force fields rely on simplified mechanistic approximations that often fail…Adil Kabylda, Malte Esders, Matteo Gori et al.·May 27, 2026SaveLearn
DFT Accuracy on Crystal Structure Prediction with Machine Learning Interatomic PotentialsWe present an evaluation of CSP-MACE-Å, a machine learning interatomic potential intended to replace DFT in crystal structure prediction (CSP). We decompose the total energy into separate…Laurence I. Midgley, Chen Lin, J. Harry Moore et al.·May 27, 2026SaveLearn
How reproducible are first-principles simulations of liquid water?Liquid water is fundamentally important, and its accurate computer simulation has been the driving force for myriad methodological developments. Ab initio molecular dynamics with forces obtained from…Niamh ONeill, Benjamin X. Shi, William J. Baldwin et al.·May 27, 2026SaveLearn