Learning Memory-Dependent Neural Network Correlation Potentials for Accurate Electron DynamicsTime-dependent density functional theory, though exact in theory, is in practice applied in an adiabatic approximation using exchange-correlation functionals with only local temporal dependence.…Harish S. Bhat, Christine M. Isborn·Sep 3, 2026SaveLearn
Learning multistate kinetics with a variational multistate committor networkThe long-time dynamics of complex molecular systems often involves rare transitions across networks of metastable states. Building on transition-path theory, which provides a rigorous framework for…Chenyu Tang, Cheng Giuseppe Chen, Benoît Roux et al.·Sep 3, 2026SaveLearn
Recovering molecules from coarse-grained beads: free-energy-conditioned generative backmapping across chemical spaceTransferable coarse-grained (CG) force fields compress chemical space: by aggregating atoms into a reduced set of interaction beads, models such as MARTINI reduce the number of distinguishable…Luis Itza Vazquez-Salazar, Tristan Bereau·Sep 3, 2026SaveLearn
Diabatic Seam Space Sampling for Hydrogen Tunneling Systems with Nuclear-Electronic Orbital TheoryHydrogen tunneling is central to many chemical and biological processes. Herein, we introduce the vibronic-SHAKE (V-SHAKE) approach to comprehensively sample energy-conserving molecular…Joseph A. Dickinson, Eno Paenurk, Sharon Hammes-Schiffer·Sep 3, 2026SaveLearn
Stochastic Tensor Contraction for Efficient MP2 ExchangeSecond-order Moller--Plesset perturbation theory (MP2) is one of the simplest correlated wave-function methods, but its conventional O(N5) cost limits its application to large systems. Stochastic…Jiace Sun, Garnet Kin-Lic Chan·Sep 2, 2026SaveLearn
Overlimiting Ion Transport and Reaction Limitations in Charged Porous MediaElectrochemical reaction rates are controlled by both interfacial charge-transfer kinetics and reactive-ion transport. In charged porous media, fixed charges enrich reactive counterions near pore…Arjun V. Yennemadi, Junghyun Yoon, Martin Z. Bazant·Sep 2, 2026SaveLearn
Reactive calcium carbonate precipitation from an atomic cluster expansion potential and enhanced samplingCalcium carbonate formation from aqueous solution is central to biomineralization and to carbon sequestration through mineral carbonation. At near-neutral pH, the process is highly reactive, with…Eslam Ibrahim, Yury Lysogorskiy, Ralf Drautz et al.·Sep 2, 2026SaveLearn
Low-Temperature Transport in Li-Ion Battery EC/EMC/FEC Electrolytes: Molecular Dynamics and Machine-Learning ModelingLow-temperature operation imposes severe limitations on lithium-ion transport in battery electrolytes, yet the coupled effects of solvent composition and fluorinated additives in the cold-temperature…İpek Yenda Çınar, Oguzhan Orhan, M. Oluş Özbek et al.·Sep 2, 2026SaveLearn
HiPoly: a hierarchical polymer-native AI framework for property prediction and generative designPolymeric materials are central to modern technologies, with applications ranging from energy to health and transportation. Although AI has made significant advances in materials discovery, the…Ge Sun, Gervasio Zaldivar, Yuan Tian et al.·Sep 2, 2026SaveLearn
Prototype-guided transfer of sparse literature knowledge for electrolyte additive discoveryElectrolyte additive discovery remains challenging because experimentally validated molecules are sparse, whereas accessible chemical spaces are vast and largely unlabeled. This challenge is…Weixiang Hong, Hongting Du, Jiayue Tang et al.·Sep 2, 2026SaveLearn
Biquaternion Algebra with Bilinear Multiplication: A General, Elegant, and Computationally Advantageous Framework for Relativistic Electronic Structure Calculations on CPUs and GPUsQuaternion algebra provides a natural representation of time-reversal-symmetric matrix structures in relativistic electronic-structure theory, whereas complementary time-reversal-antisymmetric…Sylvia Kaviraj, Stanislav Komorovsky, Trond Saue et al.·Sep 2, 2026SaveLearn
A Generalized Approach for Incorporating Geometry and Directionality into Coarse-Grained Machine-Learned PotentialsMachine-learned interatomic potentials have enabled highly accurate atomistic simulations, but extending these capabilities to coarse-grained systems remains challenging due to the loss of geometric…Arthur Y. Lin, Tejas Dahiya, Rose K. Cersonsky·Sep 1, 2026SaveLearn
Latent unified smooth Hamiltonians for excited state chemistryWe describe a neural network architecture and training procedure designed to model electronic ground and excited states of arbitrary molecular systems. By indirectly learning a latent, implicit basis…David Juergens, Martin Stöhr, Andreas E. Hillers-Bendtsen et al.·Sep 1, 2026SaveLearn
Dodecahydrogen uranium: an icosahedral f-electron superatom with 26-electron shell structureA new icosahedral superatom UH12 is reported and analyzed using post-Hartree-Fock multiconfigurational methods. A RASSCF/CASPT2/RASSI/SINGLEANISO workflow is employed to determine the…Andrii Shyichuk, Eugeniusz Zych·Sep 1, 2026SaveLearn
Reference-Density Hartree Screening for Gausslet HamiltoniansGausslets are among the few electronic-structure bases that permit the four-index electron--electron interaction to be replaced by an accurate two-index integral diagonal approximation (IDA). Near a…Steven R. White·Sep 1, 2026SaveLearn
Diagnosing Latent Energy Decomposition in Machine-Learning Interatomic Potentials via Interacting Quantum AtomsMachine-learning interatomic potentials (MLIPs) can reproduce potential energies and forces accurately, but their internal energy allocation is often difficult to interpret. E3D-IQA is introduced as…Kohei Shimamura, Ken-ichi Nomura·Sep 1, 2026SaveLearn
Use of Cholesky decomposition in the CFOUR program packageAn overview is given about our efforts to speed up high-level computations of molec- ular energies and properties using Cholesky decomposition (CD). We describe the cor- responding developments in…Jürgen Gauss, Simon Blaschke, Sophia Burger et al.·Aug 31, 2026SaveLearn
Smoothed truncated Coulomb potential for periodic Gaussian-basis Hartree--Fock exchangeTruncated Coulomb (TC) potentials reduce finite-size errors and accelerate thermodynamic-limit convergence in periodic Hartree--Fock (HF) calculations, but their use with Gaussian basis sets is…Gengzhi Yang, Aamy Bakry, Hong-Zhou Ye·Aug 31, 2026SaveLearn
Frequency-resolved ultrafast electron diffraction: visualizing vibrational dynamics in frequency- and real-spaceUltrafast electron diffraction (UED) provides direct information on changes in molecular structure following photoexcitation, but identifying the individual vibrational motions contributing to these…Rosalie Tabarie, Simon P. Neville, Michael Schuurman et al.·Aug 31, 2026SaveLearn
Accelerated Quantum-Assisted Selected Configuration Interaction via Fast-Annealing-Based Determinant SelectionFull configuration interaction (FCI) provides exact electronic structure within a given atomic basis, but its computational cost grows exponentially with the number of spin orbitals. Selected…Hayun Park, Younghun Kwon, Hunpyo Lee·Aug 31, 2026SaveLearn
OrbGNN: A Wave function-based Machine Learning Interelectronic RepresentationMachine learning interatomic potentials (MLIPs) have become emerging tools in molecular modeling and computational chemistry. By learning high-dimensional potential energy surfaces from quantum…Brody Quebedeaux, Shahzad Akram, Markus Reiher et al.·Aug 31, 2026SaveLearn
Three-Electrode TiO2 + rGO Cells: Classical Controls and Interpretation within a Quantum-Discord FrameworkIn three-electrode electrochemical impedance spectroscopy (EIS), the impedance/capacitance response of the working electrode (WE) is measured relative to the reference electrode (RE), whereas the…Kevin A. Gonzalez, Nicolas H. Toledo, David A. Miranda·Aug 30, 2026SaveLearn
Site-Specific Vibrational Dynamics to Probe Local and Global Protein MotionsVibrational spectroscopic probes can provide site-specific information on protein structure and dynamics. In this work, the possibility to relate protein motion with the vibrational response for…Sena Aydin, Markus Meuwly·Aug 30, 2026SaveLearn
Transition states and dynamical bottlenecks in the Li-NC <-> Li-CN isomerizing reaction with the Lagrangian betweennessWe study the vibrational dynamics that is responsible for Li-NC <-> Li-CN isomerization reaction using the Lagrangian betweenness, a tool recently developed to identify dynamical bottlenecks in the…P. García-Cuadrillero, F. Revuelta, R. M. Benito et al.·Aug 29, 2026SaveLearn
Simulating spectrally resolved exciton--exciton-interaction pump--probe spectroscopyExciton--exciton-interaction pump--probe spectroscopy (EEI--PP) captures the fifth-order signal of light-matter interaction, directly probing exciton--exciton annihilation. This allows studying…Kateřina Charvátová, Matteo Bruschi, Pavel Malý·Aug 29, 2026SaveLearn