A Low Cost Relativistic Algebraic Diagrammatic Construction Method Based on Cholesky Decomposition and Frozen Natural Spinors for Electronic Ionization, Attachment and Excitation Energy ProblemWe present an efficient relativistic implementation of algebraic diagrammatic construction (ADC) theory up to third order for the treatment of electronic ionization potentials (IP), electron…Sudipta Chakraborty, Kamal Majee, Achintya Kumar Dutta·Nov 26, 2025SaveLearn
Diffusion-controlled reaction rate to an active site in a spherical cavity: Extension of Berg's theoryThis study is due to various applications in physics, chemistry and especially in biology, where both bounded configuration domain and chemical anisotropy could play a great part. In fact we…Sergey D. Traytak, Georgiy A. Babushkin·Nov 26, 2025SaveLearn
Design of a Plastic Inorganic Semiconductor GaPS4-Based Gas Sensor for Conformal Monitoring of Gas LinesThis paper reports the first gas sensor based on the plastic inorganic semiconductor GaPS4, pioneering the application of plastic inorganic semiconductors in the field of gas sensing. Unlike…Qiao Wang·Nov 26, 2025SaveLearn
Accelerating Materials Discovery: Learning a Universal Representation of Chemical Processes for Cross-Domain Property PredictionExperimental validation of chemical processes is slow and costly, limiting exploration in materials discovery. Machine learning can prioritize promising candidates, but existing data in patents and…Mikhail Tsitsvero, Atsuyuki Nakao, Hisaki Ikebata·Nov 26, 2025SaveLearn
Different Rise Times of Atomic Br M4,5 3d3/2,5/2 Core Level Absorptions during Br2 C 1u 1u State Dissociation via Extreme Ultraviolet Transient Absorption SpectroscopyThe reported ''dissociation times'' for the Br2 C (1u 1u) state by various measurement methods differ widely across the literature (30 to 340 fs). We consider this issue by…John E. Beetar, Jen-Hao Ou, Yuki Kobayashi et al.·Nov 26, 2025SaveLearn
Bridging Atomistic and Mesoscale Lithium Transport via Machine-Learned Force Fields and Markov State ModelsLithium diffusion in solid-state battery anodes occurs through thermally activated hops between metastable sites often separated by large energy barriers, making such events rare on ab initio…Muhammad Nawaz Qaisrani, Christoph Kirsch, Aaron Flötotto et al.·Nov 25, 2025SaveLearn
MLIPAudit: A benchmarking tool for Machine Learned Interatomic PotentialsMachine-learned interatomic potentials (MLIPs) promise to significantly advance atomistic simulations by delivering quantum-level accuracy for large molecular systems at a fraction of the…Leon Wehrhan, Lucien Walewski, Marie Bluntzer et al.·Nov 25, 2025SaveLearn
A Vibronic Coupling Model to Study the Nonadiabatic Dynamics of PolyenesWe develop a linear vibronic coupling (LVC) model for polyenes described by the extended Hubbard-Peierls Hamiltonian. This model is applied to trans-hexatriene to benchmark quantum-classical dynamics…Timothy N. Georges, Louis Summerley, Johan E. Runeson et al.·Nov 25, 2025SaveLearn
Bipotentiostatic Control Unlocks Flashing Ratchet Features in Ion PumpsThe selective separation of same-charge ions is a longstanding challenge in resource recovery, battery recycling, and water treatment. Theoretical studies have shown that ratchet-based ion pumps…Eden Grossman, Alon Herman, Keren Shushan Alshochat et al.·Nov 25, 2025SaveLearn
Analytical Excited-State Gradients and Derivative Couplings in TDDFT with Minimal Auxiliary Basis Set Approximation and GPU AccelerationCalculating excited-state gradients and derivative couplings using time-dependent density functional theory (TDDFT) remains a computationally demanding task. An efficient variant, TDDFT with…Zhichen Pu, Xiaojie Wu, Yuanheng Wang et al.·Nov 25, 2025SaveLearn
CHAOS -- A Consistent Large-scale Database for Sigma-Profiles and Other Molecular DescriptorsSigma-profiles obtained from quantum-chemical calculations are key molecular descriptors for solvent selection, thermodynamic modeling, and data-driven molecular design. However, existing…Dominik Gond, Justus Arweiler, Thomas Specht et al.·Nov 24, 2025SaveLearn
Direct readout of excited state lifetimes in chlorin chromophores under electronic strong couplingThe mechanisms governing molecular photophysics under electronic strong coupling (ESC) remain elusive to date. Here, we use ultrafast pump-probe spectroscopy to study the nonradiative excited state…Alexander M. McKillop, Liying Chen, Ashley P. Fidler et al.·Nov 24, 2025SaveLearn
Neural network approximation of regularized density functionalsDensity functional theory is one of the most efficient and widely used computational methods of quantum mechanics, especially in fields such as solid state physics and quantum chemistry. From the…Mihály A. Csirik, Andre Laestadius, Mathias Oster·Nov 23, 2025SaveLearn
QuantumChem-200K: A Large-Scale Open Organic Molecular Dataset for Quantum-Chemistry Property Screening and Language Model BenchmarkingThe discovery of next-generation photoinitiators for two-photon polymerization (TPP) is hindered by the absence of large, open datasets containing the quantum-chemical and photophysical properties…Yinqi Zeng, Renjie Li·Nov 23, 2025SaveLearn
Quantifying the Spin-Orbital Entanglement in 5d1 Quantum MaterialsThe spin-orbital entanglement in 5d1 transition metal ions embedded in double perovskites, where anomalous effective magnetic dipole moments are frequently observed, is quantified by the…V. García-Rojas, J. F. Pérez-Torres·Nov 22, 2025SaveLearn
Unbiased molecular dynamics for the direct determination of catalytic reaction times : paving the way beyond transition state theoryThis study address the computational determination of catalytic reaction rates by moving beyond traditional Transition State Theory (TST), addressing its limitations in complex systems. The Hill…Thomas Pigeon, Manuel Corral Valero, Pascal Raybaud·Nov 21, 2025SaveLearn
Benchmarking Hartree-Fock and DFT for Molecular Hyperpolarizability: Implications for Evolutionary DesignEvolutionary algorithms for molecular design require computationally efficient yet accurate fitness functions. We systematically benchmark Hartree-Fock and density functional theory for predicting…Dominic Mashak, S. A. Alexander·Nov 21, 2025SaveLearn
-ML Ensembles for Selecting Quantum Chemistry Methods to Compute Intermolecular InteractionsAb initio quantum chemical methods for accurately computing interactions between molecules have a wide range of applications but are often computationally expensive. Hence, selecting an appropriate…Austin M. Wallace, C. David Sherrill, Giri P. Krishnan·Nov 21, 2025SaveLearn
Calculation and analysis of exciton couplings via a subsystem formulation of the GW-Bethe-Salpeter EquationWe present a fragment-based framework for analyzing exciton couplings within the GW-Bethe-Salpeter Equation formalism using localized molecular orbitals, and assess how excitonic states in…Sarathchandra Khandavilli, Arno Förster, Lucas Visscher·Nov 21, 2025SaveLearn
Density and excess molar enthalpy of (2-propanol + glyme) liquid mixtures. Application of the Flory modelFor glymes of general formula CH3O(CH2CH2O)uCH3, with u = 1, 2, 3, 4, the densities of the (2-propanol + glyme) systems at temperatures ranging from (293.15 to 303.15) K and at pressure 0.1 MPa were…João Victor Alves-Laurentino, Fatemeh Pazoki, Luis Felipe Sanz et al.·Nov 21, 2025SaveLearn
Asymmetry and coverage dependence in two-pulse correlation measurements of CO photodesorption from Pd(111): Insights from theoryTwo-pulse correlation experiments performed using pulses of different intensities on Pd(111) with different CO coverages showed that the CO photodesorption probability depends on whether the strong…Raúl Bombín, Alberto S. Muzas, Alfredo Serrano Jiménez et al.·Nov 21, 2025SaveLearn
Quantum Jump Approach for Photosynthetic Energy Transfer with Chemical Reaction and Fluorescence LossRecently, the coherent modified Redfield theory (CMRT) has been widely used to simulate the excitation-energy-transfer (EET) processes in photosynthetic systems. However, the numerical simulation of…Rui Li, Yi Li, Kai-Ya Zhang et al.·Nov 21, 2025SaveLearn
Orbital Surface Hopping with an Electron Thermostat Yields Accurate Dynamics and Detailed BalanceIn mixed quantum-classical simulations of molecule-metal surface interactions, the discretization of the metallic electronic continuum typically results in a closed-system representation that fails…Yongtao Ma, Wenjie Dou·Nov 21, 2025SaveLearn
Spin-adapted open-shell time-dependent density functional theory: towards a simple and accurate method for spin-flip-down excitationsA major challenge in using spin-flip time-dependent density functional theory (SF-TD-DFT) for spin-flip-down excitations is the presence of spin contamination. While several improved methods have…Hewang Zhao, Zhendong Li·Nov 21, 2025SaveLearn
Electric-Field-Induced Tautomerism in Metal-Free Benziporphyrins Enables Aromaticity-Controlled Conductance SwitchingMetal-free porphyrins can switch between hydrogen-bonded tautomers, potentially enabling reversible control in molecular electronics. However, electric field gating of porphyrin tautomerism, which is…Yenni P. Ortiz, Arnau Cortés-Llamas, Jordi Ribas-Arino et al.·Nov 20, 2025SaveLearn