Design Principles for Singlet Fission in Aza-BODIPY Dimers: Spacer-Controlled Electronic Structure and Energy OrderingIn this work, we investigate the role of spacers in tuning singlet-fission (SF) activity in aza-BODIPY dimers using a diabatic electronic-structure framework. A series of nine spacer-linked dimers is…Sophiya Goyal, S. Rajagopala Reddy·May 18, 2026SaveLearn
Fast and accurate committor estimation for kinetics simulationsComputing long-timescale kinetics of biomolecular processes remains a major challenge for atomistic simulations. A way out is to exploit local kinetic information to construct the global stationary…Ru Wang, Xiaojun Ji, Hao Wang et al.·May 18, 2026SaveLearn
Simultaneous Learning of Static and Dynamic ChargesLong-range interactions and electric response are essential for accurate modeling of condensed-phase systems, but capturing them efficiently remains a challenge for atomistic machine learning.…Philipp Stärk, Henrik Stooß, Marcel F. Langer et al.·May 18, 2026SaveLearn
A Unified Pore-Scale Multiphysics Model for the Integrated Soot Transport-Deposition-Oxidation in Catalytic Diesel Particulate FiltersUnderstanding the intricate interplay between soot dynamics and chemical reactions within catalytic diesel particulate filters (CDPF) is crucial for enhancing both filtration efficiency and…Yujing Zhang, Yunhua Zhang, Liang Fang et al.·May 18, 2026SaveLearn
Simulating Exciton Transport with Complex Absorbing PotentialsWe introduce a stochastic framework based on complex absorbing potentials (CAPs) to investigate exciton transport in large molecular aggregates. Within this approach, CAPs act as non-Hermitian…Dimitri Bazile, Justin Caram, Chern Chuang et al.·May 17, 2026SaveLearn
Phase Space Bottlenecks in an Adiabatic Marcus Hamiltonian: Cusp Geometry, NHIMs, and Mixed Valence Electron TransferMarcus--Hush theory explains electron transfer in terms of reorganization energies, driving forces, electronic couplings, and reduced free-energy or energy-gap descriptions. These descriptions do not…Stephen Wiggins·May 17, 2026SaveLearn
Tuning Domain-Based Charge Transfer in Organic Dyes: Impact of Heteroatom Doping on the π-Linker of Carbazole-Based SystemsThis work presents an innovative computational study of domain-based charge transfer that leverages the localized orbitals of pair coupled cluster doubles (pCCD). This method enables both directional…Ram Dhari Pandey, Marta Galynska, Katharina Boguslawski et al.·May 16, 2026SaveLearn
Reducing the Complexity of Density-Matrix Functionals in a Real-Space-Decomposed DF+RDMF Scheme with the Adaptive Cluster ApproximationReduced density-matrix functional theory (RDMFT) provides a variational route to electronic correlations beyond conventional density-functional approximations, but explicit evaluations of…Konstantin Tamoev, Robert Schade, Thomas D. Kühne·May 15, 2026SaveLearn
Data-driven complete basis set limit estimates from a minimal auxiliary basisQuantum chemistry calculations are often performed using atom-centered basis sets which are chosen to balance accuracy and cost. While they are systematically improvable, the total energy converges…Nicolas Grimblat, Gabriel Klassen, Guido Falk von Rudorff·May 15, 2026SaveLearn
Reweighting free energy profiles between universal machine learning interatomic potentials for fast consensus buildingFree energy profiles serve as a fundamental bridge between microscopic atomic fluctuations and macroscopic thermodynamic observables. Estimating the free energy profile along a reaction coordinate,…Sauradeep Majumdar, Miguel Steiner, Johannes C. B. Dietschreit et al.·May 15, 2026SaveLearn
Quantum Sensing with Triplet Pair States: A Theoretical StudyMolecular quantum sensors represent a promising frontier for the detection of nuclear magnetic resonance signals and alternating current magnetic fields at the nanoscale, potentially reaching…Maria Grazia Concilio, Yiwen Wang, Siyuan Wang et al.·May 15, 2026SaveLearn
THEMol dataset: Torsion, Hessian, and Energy of MoleculesWe present THEMol (Torsion, Hessian, Energy of Molecules), a massive open-source collection of quantum mechanical properties tailored for closed-shell organic molecules, with up to 50 heavy atoms.…Jiashu Liang, Tianze Zheng, Yu Xia et al.·May 14, 2026SaveLearn
Uptake of stratospheric species on minerals proposed for stratospheric aerosol injectionSolid mineral-based particles have been proposed as alternatives to sulfates for climate intervention by stratospheric aerosol injection, as a means for improving optical or chemical characteristics…Anais Lostier, Yair Segev, Tzemah Kislev et al.·May 14, 2026SaveLearn
Generalized Suzuki-Chin Factorization in Bosonic Path Integral Molecular DynamicsModern implementations of path integral molecular dynamics (PIMD) simulations of distinguishable particles frequently make use of high order factorization schemes for the Boltzmann operator to…Jacob Higer, Barak Hirshberg·May 14, 2026SaveLearn
Full-Dimensional Reactive Potential Energy Surfaces for OCS+ → CO+S+ Dissociation: Ground and Excited StatesFull-dimensional reactive potential energy surfaces (PESs) for the OCS+ cation are constructed to describe S+ loss in the electronic ground state and seven low-lying electronically excited…Cangtao Yin, Stefan Willitsch, Markus Meuwly·May 14, 2026SaveLearn
A Flexible, Automated, and Basis-Set Insensitive Domain-Based Charge-Transfer Decomposition for Correlated Wavefunctions and its Application to Inter- and Intramolecular CasesWe present a flexible, automated, and basis-set insensitive domain-based charge-transfer (CT) decomposition framework that can be combined with any CI-type excited-state wavefunction. Our approach is…Lena Szczuczko, Julia Szczuczko, Marta Gałyńska et al.·May 14, 2026SaveLearn
All-atomistic Transferable Neural Potentials for Protein SolvationImplicit solvent models are widely used to decrease the number of solvent degrees of freedom and enable the calculation of solvation energetics without water molecules. However, its accuracy often…Rishabh Dey, Salvina Sharipova, Konstantin Popov·May 14, 2026SaveLearn
A quantum chemistry dataset containing ground-state and conical-intersection structures of 260k moleculesConical intersections play central roles in photoinduced reactions. However, comprehensive conical-intersection datasets that could advance our understanding of excited-state reaction processes…Jiahui Zhang, Yifei Zhu, Chuqiao Feng et al.·May 14, 2026SaveLearn
Low-rank compression of two-electron reduced density matricesTwo-body reduced density matrices (2RDMs) encode the essential two-electron physics of electronic states, but their quartic storage cost poses a major limitation in practical workflows. We…Kemal Atalar, Hugh G. A. Burton, Andreas Grüneis et al.·May 14, 2026SaveLearn
A Density-Based Continuous Local Symmetry MeasureAlthough continuous symmetry theory has attracted increasing attention in modern chemistry, local symmetry remains under-investigated. As a consequence, the relationship between symmetry and chemical…Duc Anh Lai, Devin A. Matthews·May 14, 2026SaveLearn
TSAgent: An Agentic Workflow for Autonomous Transition State SearchIdentifying transition states (TSs) on potential energy surfaces is a central computational bottleneck in mechanistic studies of catalytic materials. A TS search is not a single calculation but a…Varun Madhavan, Ankit Mathanker, Dean M. Sweeney et al.·May 13, 2026SaveLearn
Rotational energy levels in the ground vibrational state of methane with kHz-level accuracy from comb-referenced double-resonance and Lamb-dip spectroscopiesMethane is a key spherical-top molecule, yet restrictive selection rules for one-photon transitions have prevented determination of its ground state (GS) energies with state-of-the-art kHz-level…Vinicius Silva de Oliveira, Isak Silander, Hiroyuki Sasada et al.·May 13, 2026SaveLearn
Fast Generation of Pipek-Mezey Wannier Functions via the Co-Iterative Augmented Hessian MethodWe report a k-point extension of the second-order co-iterative augmented Hessian (CIAH) algorithm, termed k-CIAH, for Pipek-Mezey (PM) localization of Wannier functions (WFs). By exploiting an…Gengzhi Yang, Hong-Zhou Ye·May 13, 2026SaveLearn
Generalized Path Reweighting and History-Dependent Free EnergiesTransition interface sampling (TIS) and replica exchange TIS (RETIS) are powerful methods for computing rates of rare events inaccessible to straightforward molecular dynamics (MD) simulations. Path…Titus S. van Erp, Daniel T. Zhang, Elias Wils et al.·May 13, 2026SaveLearn
Random phase approximation-based local natural orbital coupled cluster theoryPractical applications of fragment embedding and closely related local correlation methods critically depend on a judicious choice of a low-level theory to define the local embedding subspace and to…Ruiheng Song, Xiliang Gong, Aamy Bakry et al.·May 13, 2026SaveLearn