Machine learning the non-radiative decay modes in photochemical processesNon-radiative decay in photoexcited molecular systems is driven by nuclear motion toward conical intersections (CIs), where electronic states become degenerate and nonadiabatic transitions occur.…Debarshi Banerjee, Gonzalo Díaz Mirón, Alex Rodriguez et al.·May 8, 2026SaveLearn
On the single-Hessian Gaussian wavepacket dynamicsSingle-Hessian Gaussian wavepacket dynamics (GWD) significantly reduces the computational burden of Heller's local harmonic GWD, while maintaining comparable accuracy in approximating vibronic…Davide Barbiero, Jiří J. L. Vaníček·May 8, 2026SaveLearn
TDDFT Gradients and Nonadiabatic Couplings with Minimal Auxiliary Basis Set Approximation for Fewest-Switches Surface Hopping DynamicsThe electronic structure calculations remain a major bottleneck in ab initio nonadiabatic molecular dynamics. We develop an efficient TDDFT-based FSSH implementation in the GPU4PySCF package for…Cheng Fan, Zhichen Pu, Zehao Zhou et al.·May 7, 2026SaveLearn
Development of embedded target detection system based on FPGA and YOLOv3-TinyComputational complexity and storage requirements are crucial factors influencing the performance and efficiency of convolutional neural networks (CNNs) in resource-constrained environments. This…Zihan Jiang, Fanghao Liu, Huawei Wang et al.·May 7, 2026SaveLearn
Assessing excited-state geometry optimization strategies for adiabatic photophysical energiesAccurate prediction of adiabatic 0-0 excited-state energies is crucial for modeling molecular photophysical processes. Here, we benchmark computational strategies for evaluating excited-state…Amrita Bera, Atreyee Majumdar, Raghunathan Ramakrishnan·May 7, 2026SaveLearn
Toward Reliable Spectroscopic Analysis of Reaction Kinetics in Polaritonic ChemistryRecent reports suggest that chemical reaction rates can change when reactants are placed inside an optical cavity. These effects have been attributed to the hybridization of molecular vibrational…Robrecht M. A. Vergauwe, J. Jussi Toppari, Gerrit Groenhof·May 7, 2026SaveLearn
Density diversity in training data governs thermodynamic transferability of machine learning interatomic potentialsMachine learning interatomic potentials (MLIPs) offer first-principles accuracy with reduced computational cost, but their transferability across different thermodynamic states remains questionable,…Minwoo Kim, Seungtae Kim, Je-Yeon Jung et al.·May 7, 2026SaveLearn
Theoretical Study of Iridium-based PDT Photosensitizers for Improving Two-Photon Absorption, Triplet Lifetime and Lipophilicity through Ligand TuningIridium-based photosensitizers have attracted significant attention in photodynamic therapy (PDT) due to their exceptional photophysical properties and chemical stability, as well as tunable…Aynur Matyusup, Jia-ying Zhao, Yu-dan Zhang et al.·May 7, 2026SaveLearn
Many-body theory predictions of positron binding energies in five-membered heterocycles involving N, O, S and NH substituentsPositron binding energies and Dyson orbitals for five-membered heterocycles with N, O, S and NH substituents are predicted ab initio via many-body theory. The positron-molecule correlation…S. K. Gregg, D. G. Green·May 7, 2026SaveLearn
Multistate Coupled Diabatic Neural Network potential for the quantum non-adiabatic Photofragmentation of CH2+Tracking the complex non-adiabatic transitions in far-ultraviolet photodissociation demands highly accurate diabatic potential energy matrices (PEMs) across numerous excited states. To address this,…Pablo del Mazo-Sevillano, Susana Gomez-Carrasco, Alfredo Aguado et al.·May 6, 2026SaveLearn
On Electropolymerized Fingerprints and their Potential for Identification and EncryptionWhile human technology is ruled by determinism, biological systems exploit a subtle balance of control and stochasticity. This balance, evident in the morphogenesis of textural patterns imprinted on…Antoine Baron, Luc Brulin, Corentin Scholaert et al.·May 6, 2026SaveLearn
Discovering Reaction Mechanisms with Transition Path Sampling-Based Active Learning of Machine-Learned PotentialsMachine-learned interatomic potentials (MLPs) provide near density functional theory (DFT) accuracy at reduced computational cost, but their reliability depends on representative training data and…Ashique Lal, Rik S. Breebaart, Peter G. Bolhuis et al.·May 5, 2026SaveLearn
Selecting optimal unrestricted Hartree-Fock trial wavefunctions for phaseless auxiliary-field quantum Monte Carlo: Accuracy and limitations in modeling three iron-sulfur clustersPhaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) has emerged as a promising electronic structure method for correlated electronic systems. However, the quality of its predictions depends…Don Danilov, Brad Ganoe, Leon Otis et al.·May 5, 2026SaveLearn
Can phaseless auxiliary-field quantum Monte Carlo with broken symmetry trials describe iron-sulfur clusters?Phaseless auxiliary-field quantum Monte Carlo (AFQMC) has in several cases been found to perform well on strongly correlated systems. Here, we benchmark the method for three iron-sulfur clusters…Eirik F. Kjønstad, Huanchen Zhai, James Shee et al.·May 5, 2026SaveLearn
A Data-Driven Parametric Reduced-Order Chemical Kinetics Model Derived from Atomistic SimulationsCoarse-grained modeling in molecular simulations serves not only to extend accessible time and length scales beyond atomistic limits, but also to reduce high-dimensional chemical data to…Michael N. Sakano, Alejandro Strachan·May 5, 2026SaveLearn
State-Specific Kinetic Modeling of Atomic H for H2/ He Entry FlowsAn 11-species thermochemical model for H2/ He mixtures with state-specific kinetics for atomic H is developed and used to simulate 1-D shocks at conditions relevant for ice and gas giant entry…Alex T. Carroll, Guillaume Blanquart, Aaron M. Brandis et al.·May 4, 2026SaveLearn
Stochastic Cluster Expansion for Excited State EnergiesExcited-state electronic structure in strongly correlated systems remains challenging due to the exponential scaling of the many-body Hilbert space and the difficulty of constructing systematically…Annabelle Canestraight, Russell Miller, Libor Veis et al.·May 1, 2026SaveLearn
Quantum Flow algorithm: quantum simulations of chemical systems using reduced quantum resources and constant depth quantum circuitsWe assess the performance of the Quantum Flow (QFlow) algorithm employing cost-effective solvers based on the unitary coupled-cluster ansatz with single and double excitations (QFlow-SD). The…Bhumika Jayee, Nathan M. Myers, Duo Song et al.·May 1, 2026SaveLearn
High-resolution ro-vibrational and rotational spectroscopy of the open-shell, linear CCH+ ion (3)In this work, we report on the high-resolution infrared spectrum of CCH+ (3) recorded in the range 3066-3184~cm-1 by means of leak-out spectroscopy. This spectral range covers the…Kim Steenbakkers, Weslley G. D. P. Silva, Oskar Asvany et al.·May 1, 2026SaveLearn
Modelling Intermediate-Current Transitions in Asymmetric-Valence Binary ElectrolytesAsymmetric valences in a binary electrolyte can significantly affect the performance of systems such as reverse electrodialysis cells, batteries, and supercapacitors. To generate a theoretical…Georgina C. Ryan, Mohit P. Dalwadi, Ian M. Griffiths·May 1, 2026SaveLearn
A class and home problem on electrolyte transport: constant electric field implies electroneutrality, but electroneutrality does not imply a constant electric fieldWe present a class and home problem in graduate transport phenomena and electrochemical engineering that clarifies a common misconception: electroneutrality implies the electric field is constant.…Ankur Gupta·Apr 30, 2026SaveLearn
Nuclear Spin Isomers and the Pauli Principle in Polaritonic ChemistryThe Pauli principle has far-reaching consequences in quantum physics. Here, we investigate, for the first time, its implications, together with nuclear spin isomerism, in polaritonic chemistry. The…Csaba Fábri, Gábor J. Halász, Lorenz S. Cederbaum et al.·Apr 30, 2026SaveLearn
Relativistic Exact-Two-Component Core-Valence-Separated Algebraic Diagrammatic Construction Theory For Near L-edge X-ray Absorption SpectraWe present an efficient implementation of the second-order two-component relativistic core-valence-separated algebraic diagrammatic construction method (CVS-ADC(2)) for core-excitation calculations.…Somesh Chamoli, Sudipta Chakraborty, Xubo Wang et al.·Apr 30, 2026SaveLearn
Towards Accelerated SCF Workflows with Equivariant Density-Matrix Learning and Analytic RefinementWe present dm-PhiSNet, a physically constrained PhiSNet-based equivariant model that predicts one-electron reduced density matrices (1-RDMs) directly from molecular geometries in an…Zuriel Y. Yescas-Ramos, Andrés Álvarez-García, Huziel E. Sauceda·Apr 29, 2026SaveLearn
The Great Chicken-and-Egg of Chemistry: Bonding vs. Stability RevisitedThe chemical bond is a central organizing concept in chemistry, yet it is absent from the molecular Hamiltonian and no "bond operator" exists. Bonding is therefore not a primitive physical entity but…Cherif F. Matta·Apr 29, 2026SaveLearn