Note on a rigorous derivation of self-consistent double-hybrid functional theory via generalized Kohn-Sham theory and cumulant approximationIn this short note, we present a rigorous derivation of the one-body double-hybrid density functional (OBDHF) theory, a self-consistent double-hybrid density functional framework that unifies the…Lan Nguyen Tran·Mar 12, 2026SaveLearn
Thermodynamic Descriptors from Molecular Dynamics as Machine Learning Features for Extrapolable Property PredictionThe limited extrapolative power of structure-based machine learning (ML) models is a critical bottleneck in chemical discovery, particularly for industrial R&D, where navigating uncharted chemical…Nuria H. Espejo, Pablo Llombart, Andrés González de Castilla et al.·Mar 12, 2026SaveLearn
Accurate prediction of K-edge excitation energies using state-specific self-consistent perturbation theoryWe present the application of the recently developed one-body Mller--Plesset perturbation theory (OBMP2) to the prediction of K-edge excited states. OBMP2 is a self-consistent perturbation theory…Lan Nguyen Tran·Mar 12, 2026SaveLearn
Accurate prediction of inverted singlet-triplet excited states using self-consistent spin-opposite perturbation theoryThe violation of Hund's rule, resulting in an inverted singlet-triplet (INVEST) gap, represents a paradigm shift in photophysics with major implications for OLED technology. INVEST molecules…Nhan Tri Tran, Hoang Thanh Nguyen, Lan Nguyen Tran·Mar 12, 2026SaveLearn
ChemFit: A framework for automated high-dimensional model parameter optimizationThe parameterization of simulation-based models is a central yet laborious task in computational chemistry and physics, often driven by human intuition and manual iteration. Automating this task…Moritz Sallermann, Amrita Goswami, Rosana Collepardo-Guevara et al.·Mar 12, 2026SaveLearn
The Spin-MInt Algorithm: an Accurate and Symplectic Propagator for the Spin-Mapping Representation of Nonadiabatic DynamicsMapping methods, including the Meyer-Miller-Stock-Thoss (MMST) mapping and spin-mapping, are commonly utilised to simulate nonadiabatic dynamics by propagating classical mapping variable…Lauren E. Cook, James R. Rampton, Timothy J. H. Hele·Mar 12, 2026SaveLearn
Towards Quantitative Reaction Dynamics of O3The reaction dynamics of O(3P) + O2(3Sigmag-) collisions in the O3(1A') electronic ground state is characterized on a high-level MRCI+Q/aug-cc-pVQZ potential energy surface represented as a…Raidel Martin-Barrios, Abhirami Vijayakumar, Jingchun Wang et al.·Mar 11, 2026SaveLearn
Nuclear Quantum Effects in Multi-Step Condensed Matter Chemistry: A Path Integral Molecular Dynamics Study of Thermal DecompositionNuclear quantum effects (NQEs) are often central to a predictive understanding of chemical reactions and rates. While their incorporation in gas-phase reactions is well established, studies involving…Jalen Macatangay, Alejandro Strachan·Mar 11, 2026SaveLearn
Localized intrinsic bond orbitals decode correlated charge migration dynamicsFor decades, scientists have studied the intricate charge migration dynamics, where after ionization a localized charge distribution ("hole") migrates across the molecule on a femtosecond timescale.…Imam S. Wahyutama, Madhumita Rano, Henrik R. Larsson·Mar 10, 2026SaveLearn
Vibrational strong coupling influences product selectivity in a model for post transition state bifurcation reactionsUnderstanding the mechanism of chemical reaction rate modulation by vibrational strong coupling (VSC) has been the focus of several recent studies. However, a definitive explanation for the…Subhadip Mondal, Atul Kumar, Srihari Keshavamurthy·Mar 10, 2026SaveLearn
Optical frequency comb double-resonance spectroscopy of the 9030-9175 cm-1 states of ethyleneWe use optical-optical double-resonance (OODR) spectroscopy to measure for the first time hot-band transitions of ethylene (C2H4) between states in the 3000 cm-1 and 9000 cm-1…Adrian Hjältén, Vinicius Silva de Oliveira, Yuan Cao et al.·Mar 10, 2026SaveLearn
Micropatterning photopolymerizable hydrogels for diffusion studies using pillar arrays or photomasksIn situ polymerization and micropatterning of hydrogels on-chip opens the potential for many applications such as tracking and controlling the diffusion of molecules, stimulants, inhibitors, as well…Sevgi Onal, Edmondo Battista, Hilal Nasir et al.·Mar 9, 2026SaveLearn
Improved SABRE hyperpolarisation using pulse sequences to reduce effective couplingHyperpolarisation using Signal Amplification By Reversible Exchange (SABRE) is a convenient method for high repeatability studies. The core of this technique is polarisation transfer to the target…Vitaly P. Kozinenko, Bogdan A. Rodin, James Eills et al.·Mar 9, 2026SaveLearn
Hitherto unrecognized intermolecular Coulombic decay mechanism in gasesExcited atoms and molecules can utilize their excess energy to ionize a neighboring system by a process named interatomic and intermolecular Coulombic decay (ICD). ICD is ultrafast, in the…Alan G. Falkowski, Alexander I. Kuleff, Lorenz S. Cederbaum·Mar 9, 2026SaveLearn
Matlantis-PFP v8: Universal Machine Learning Interatomic Potential with Better Experimental Agreements via r2SCAN FunctionalUniversal Machine Learning Interatomic Potentials (uMLIPs) enable atomistic simulations and high-throughput screening at scales far beyond those accessible with density functional theory (DFT).…Chikashi Shinagawa, So Takamoto, Daiki Shintani et al.·Mar 9, 2026SaveLearn
Triplet-Pair Character of the 21Ag Dark State of PolyenesWe define and calculate the triplet-pair population of the 21Ag dark state in polyenes, as predicted by the π-electron Pariser-Parr-Pople (PPP) model, for chains of 8 to 14 C-atoms and…Alexandru G. Ichert, William Barford·Mar 9, 2026SaveLearn
Hybrid Quantum-Classical Encoding for Accurate Residue-Level pKa PredictionAccurate prediction of residue-level pKa values is essential for understanding protein function, stability, and reactivity. While existing resources such as DeepKaDB and CpHMD-derived datasets…Van Le, Tan Le·Mar 9, 2026SaveLearn
Mixture of experts architectures for machine learning interatomic potentialsMachine Learning Interatomic Potentials (MLIPs) enable accurate large-scale atomistic simulations, yet improving their expressive capacity efficiently remains challenging. Here we systematically…Yuzhi Liu, Duo Zhang, Anyang Peng et al.·Mar 9, 2026SaveLearn
The two-positron gluic bond as a manifestation of "super" van der Waals interactionsRecently, it has been demonstrated theoretically that the interaction of two PsH atoms, each being a stable bound state of a hydrogen atom and a positronium atom, is attractive, leading to the…Mohammad Goli, Dario Bressanini, Shant Shahbazian·Mar 9, 2026SaveLearn
Ab Initio Adiabatic Potential Energy Surfaces and Non-adiabatic Couplings for O3: Construction of Four State Diabatic HamiltonianWe compute highly accurate first principle based ab initio adiabatic potential energy surfaces (PESs) using State-Averaged Multi-Configurational Self-Consistent Field (SA-MCSCF) followed by…Avik Guchait, Gourhari Jana, Satyam Ravi et al.·Mar 7, 2026SaveLearn
Machine learning the two-electron reduced density matrix in molecules and condensed phasesMachine learning is rapidly accelerating materials and chemical discovery, but most current models target energies, forces, or selected molecular properties rather than the underlying many-body…Jessica A. Martinez B., Bhaskar Rana, Xuecheng Shao et al.·Mar 6, 2026SaveLearn
For molecular polaritons, disorder and phonon timescales control the activation of dark states in the thermodynamic limitCollective light-matter systems host an extensive manifold of dark states whose role in the emergence of thermodynamic behavior remains poorly understood, especially in the presence of disorder and…Tianchu Li, Pranay Venkatesh, Qiang Shi et al.·Mar 6, 2026SaveLearn
From Accurate Quantum Chemistry to Converged Thermodynamics for Ion Pairing in SolutionQuantitative prediction of thermodynamic properties in solution is essential for translating atomistic simulations into reliable chemical insight. As an exemplar system, the behaviour of CaCO3 in…Niamh O'Neill, Benjamin X. Shi, William C. Witt et al.·Mar 6, 2026SaveLearn
Spin-Orbit Induced Non-Adiabatic Dynamics: An Exact -RepresentationTransforming rovibronic Hamiltonians of molecular systems from the S (Hund's case a) basis to the adiabatic representation is widely used to "remove" spin-orbit coupling (SOC) and…Ryan P. Brady, Sergei N. Yurchenko·Mar 6, 2026SaveLearn
Quantum-corrected NMR crystallography at scaleStructure determination by chemical-shift-driven NMR crystallography relies on comparing chemical shieldings measured in solid-state NMR experiments with simulations. However, computational cost…Matthias Kellner, Ruben Rodriguez-Madrid, Jacob B. Holmes et al.·Mar 6, 2026SaveLearn