SABRE Hyperpolarization of Unmodified Amino Acids in Partially Aqueous Media: L-[1-13C]-Valine as a Model SystemHyperpolarization techniques enhance the sensitivity of nuclear magnetic resonance (NMR) and magnetic resonance imaging (MRI), enabling detection of low concentration metabolites and dynamic…Oksana A. Bondar, Thomas B. R. Robertson·Aug 10, 2026SaveLearn
Decoding Transient X-ray Absorption Spectra of Acetylacetone With Multireference Algebraic Diagrammatic Construction TheoryTime-resolved X-ray absorption spectroscopy (TR-XAS) offers an element- and site-specific probe of coupled electronic and nuclear dynamics, but its interpretation requires methods that can treat…Bennett W. Clark, Donna H. Odhiambo, Haden Dickerson et al.·Aug 10, 2026SaveLearn
Nonadiabatic Forward-Flux Sampling of Rare Molecular Gas-Phase Ammonia PhotodissociationSimulating rare events in photochemistry by brute-force surface hopping is computationally prohibitive: most propagated trajectories either remain nonreactive or follow dominant relaxation channels,…Madlen Maria Reiner, Johannes C. B. Dietschreit, Leticia González et al.·Aug 10, 2026SaveLearn
Real-Time Approach to the Dynamical Bethe-Salpeter Equation for Finite SystemsWe present a real-time linear-response approach to solving the dynamical Bethe-Salpeter equation (BSE). The polarization part of the screened interaction is obtained from time-dependent Hartree…Tucker Allen, Barry Y. Li, Daniel Neuhauser·Aug 9, 2026SaveLearn
Self-consistent double-hybrid density functional theory via one-body second-order Møller-Plesset perturbation theory and projection-based embeddingWe present the development of self-consistent one-body double-hybrid (OBDH) density functional theory (DFT). In this approach, the one-body second-order Møller-Plesset (OBMP2) perturbation potential…Huy Gia Bui, Lan Nguyen Tran·Aug 9, 2026SaveLearn
Analytical Nuclear Gradients and Hessians on Quantum Hardware via Orbital-Optimized VQE with Error MitigationNuclear gradients and Hessians are fundamental quantities in computational chemistry, essential for a wide range of applications including geometry optimization, vibrational spectroscopy, and…Renato Olarte Hernandez, Karl Michael Ziems, Erik Kjellgren et al.·Aug 9, 2026SaveLearn
Bayesian Localization and Uncertainty Quantification of Trace Species in Two-Dimensional SIMS ImagingTo enable accurate localization of trace species on material surfaces, we propose a Bayesian framework for analyzing two-dimensional (2D) secondary ion mass spectrometry (SIMS) imaging data. SIMS is…Mengchi Wang, Binsheu Shieh, Ichiro Akai et al.·Aug 9, 2026SaveLearn
Canonical-Ensemble Response from Spin-Adapted Time-Dependent Density Functional TheoryLow-lying electronic states of different spins can be thermally populated in open-shell molecules, allowing optical absorption to begin from several initial states. We formulate their canonical…Xiaoyu Zhang·Aug 9, 2026SaveLearn
Chemical potentials from structure factors: I. Neutral multi-component mixturesThe chemical potentials of multi-component mixtures underlie many physical and chemical phenomena, but remain challenging to compute. The S0 method enables the computation of chemical potentials from…Roya Savoj, Xiaoyu Wang, Musahid Ahmed et al.·Aug 8, 2026SaveLearn
A comparative study of sum-connectivity and product-connectivity Gourava indices for benzenoid hydrocarbonsThis study evaluates the sum-connectivity (SGO) and product-connectivity (PGO) Gourava indices as molecular descriptors for benzenoid hydrocarbons. Using a dataset of 30 benzenoid structures, we…Nagesh H. M, Vijaya Chandra Kumar U, Azghar Pasha B et al.·Aug 8, 2026SaveLearn
Oxygen Reduction Reaction on Platinum Nanocatalysts Produces Long-Lived, Hysteretic Oxygenated AdsorbatesAqueous electrocatalysis generates oxygenated intermediates at catalyst surfaces. While intermediate species on single-crystal catalysts have been observed, the nature and evolution of surface…Jaehyeon Kim, Lalith Krishna Samanth Bonagiri, Fujia Zhao et al.·Aug 8, 2026SaveLearn
The origin of carotenoid triplets in purple photosynthetic bacteriaPhotosynthetic antenna proteins harvest light energy while at the same time protecting the organism against photodamage. Carotenoid molecules are essential in the latter process, efficiently…Juan J. Romero, Andrew Gall, Viola D'mello et al.·Aug 7, 2026SaveLearn
Beyond the Four-Decade DIIS Default:Auxiliary-Curvature Acceleration of Self-Consistent-Field CalculationsDirect inversion in the iterative subspace (DIIS), introduced in 1980, remains the practical default for accelerating Hartree-Fock and Kohn-Sham self-consistent-field (SCF) calculations. Many later…Peng Bao, Qiang Shi·Aug 7, 2026SaveLearn
High-temperature simulation of the Raman spectra of the isotopologues 13C16O2 and 16O13C18ORecently, experimental Raman spectra of the isotopologues 13C16O2 and 16O13C18O at high temperature have been reported. Separately, a reliable approach for obtaining…Eduardo Suárez, Christian Ostertag-Henning, Miguel Carvajal et al.·Aug 7, 2026SaveLearn
3D Molecular Representation Learning for Organic Mixtures: Viscosity and Density PredictionThe viscosity and density of organic mixtures are essential properties for designing lubricants, solvents, and heat transfer fluids. In engineering practice, formulating a functional fluid requires…Haicheng Qu, Yanyi Su, Ning Wang et al.·Aug 7, 2026SaveLearn
Physics-Grounded Materials Artificial Intelligence for Reliable Materials DiscoveryArtificial intelligence (AI) is transforming materials discovery, yet conventional data-driven approaches often suffer from limited interpretability, poor extrapolation, and inconsistency with…Yuhang Wang, Qian Wang, Seong-Hoon Jang et al.·Aug 7, 2026SaveLearn
A robust and efficient solver for coupled cluster equationsThe coupled-cluster (CC) equations are most frequently solved via fixed-point (FP) iterations. However, when formulated in a non-canonical gauge, as in local correlation CC, the FP iteration may…Chanaka D. M. Mudiyanselage, Kangbo Li, Fabian M. Faulstich·Aug 7, 2026SaveLearn
Transferable FB-GNN-MBE Framework for Potential Energy Surfaces: Data-Adaptive Transfer Learning in Deep Learned Many-Body Expansion TheoryMechanistic understanding and rational design of complex chemical systems depend on fast and accurate predictions of electronic structures beyond individual building blocks. However, if the system…Siqi Chen, Zhiqiang Wang, Yili Shen et al.·Aug 7, 2026SaveLearn
Density-Functional Excited-State Gradients and Nonadiabatic Couplings on a Consumer GPU from a Contraction-DAGNonadiabatic dynamics needs an excited-state gradient and an interstate nonadiabatic coupling matrix element (NACME) at every nuclear geometry, and a double-hybrid functional's accuracy has been…Rubén Darío Guerrero·Aug 6, 2026SaveLearn
Interference between multiple photoionization pathways in chiral molecules: Converging continuum results in Gaussian basesAn accurate description of photoionization observables is a central challenge for theoretical models of molecular photoionization. Within standard electronic-structure approaches, the continuum…Muhammad Sakhi, Alexander Blech, Corbin Allison et al.·Aug 6, 2026SaveLearn
Nuclear-Spin Statistical Weights from Young DiagramsNuclear-spin statistical weights and selection rules in molecular spectroscopy are governed by the permutation symmetry of identical nuclei, although rigid and semi-rigid molecules typically realize…Eric Kubischta, Ian Teixeira·Aug 6, 2026SaveLearn
A Phase Space Electronic Structure View of The Solid StateWe develop a phase space electronic structure view of the solid state, where electronic bands are parameterized by both nuclear position Q and nuclear momentum Π (rather than the…Nadine Bradbury, Linqing Peng, Joseph Subotnik·Aug 6, 2026SaveLearn
Rotational spectra and de-perturbation analysis for ground state ytterbium oxide, YbOA combination difference analysis of Fourier transform microwave spectroscopy (FTMW) measurements of 174YbO combined with earlier near-infrared chemiluminescence data have resulted in much…Richard J. Mawhorter, Sean Jackson, Charles Brainin et al.·Aug 6, 2026SaveLearn
X-ray Driven Trihydrogen Formation on Silica NanosurfacesThe trihydrogen cation (H3+) initiates the ion-molecule reactions that build molecular complexity in interstellar space. Whether its canonical formation reaction, $H2+ + H2…Samuel Sahel-Schackis, Adam Summers, Ritika Dagar et al.·Aug 6, 2026SaveLearn
Domain-Gated Latent Diffusion: Generative Inverse Design of HMX-Class Energetic Materials with First-Principles ValidationEnergetic materials power mining, demolition, propulsion and airbags, yet today's compounds were designed decades ago. A successor must combine high energy release, low sensitivity to accidental…Yehudit Aperstein, Alexander Apartsin·Aug 6, 2026SaveLearn