Advanced Characterization Methods for Crystals of an Extraordinary MaterialPhysicochemical characterization of materials is central to the field of science and engineering and is essential to design new/engineered materials with specific properties. Assays available for…Vivekananda Bal, Jackie M. Wolfrum, Paul W. Barone et al.·Oct 7, 2025SaveLearn
Enhancing NMR Shielding Predictions of Atoms-in-Molecules Machine Learning Models with Neighborhood-Informed RepresentationsAccurate prediction of nuclear magnetic resonance (NMR) shielding with machine learning (ML) models remains a central challenge for data-driven spectroscopy. We present atomic variants of the Coulomb…Surajit Das, Raghunathan Ramakrishnan·Oct 7, 2025SaveLearn
GMTHRASHpy: Forward Convolutions of Crossed Molecular Beams Experiments in PythonWe introduce GMTHRASHpy, a Python-based application to do forward convolution fits of crossed molecular beams experiments. The code is designed to be easy-to-use and widely-available, so as to be of…Kazuumi Fujioka, Rui Sun·Oct 6, 2025SaveLearn
Finite elements and moving asymptotes accelerate quantum optimal control -- FEMMAQuantum optimal control is central to designing spin manipulation pulses. Gradient-based pulse optimization can be facilitated by either accelerating gradient evaluation or enhancing the convergence…Mengjia He, Yongbo Deng, Burkhard Luy et al.·Oct 6, 2025SaveLearn
Mixed-precision ab initio tensor network state methods adapted for NVIDIA Blackwell technology via emulated FP64 arithmeticWe report cutting-edge performance results via mixed-precision spin adapted ab initio Density Matrix Renormalization Group (DMRG) electronic structure calculations utilizing the Ozaki scheme for…Cole Brower, Samuel Rodriguez Bernabeu, Jeff Hammond et al.·Oct 6, 2025SaveLearn
The PPP model - a minimal viable parametrisation of conjugated chemistry for modern computing applicationsThe semi-empirical Pariser-Parr-Pople (PPP) Hamiltonian is reviewed for its ability to provide a minimal model of the chemistry of conjugated π-electron systems, and its current applications and…Marcel David Fabian, Nina Glaser, Gemma C. Solomon·Oct 6, 2025SaveLearn
Double-pair Coulomb and Breit photon correction to the correlated relativistic energyThe simplest, algebraic quantum-electrodynamical corrections, due to the double-negative energy subspace and instantaneous interactions, are computed to the no-pair energy of two-spin-1/2-fermion…Péter Jeszenszki, Edit Mátyus·Oct 6, 2025SaveLearn
On the electronic path integral normal modes of the Meyer-Miller-Stock-Thoss representation of nonadiabatic dynamicsAccurate and efficient simulation of nonadiabatic dynamics is highly desirable for understanding charge and energy transfer in complex systems. A key criterion for obtaining an accurate method is…Lauren E. Cook, Timothy J. H. Hele·Oct 6, 2025SaveLearn
General framework for quantifying dissipation pathways in open quantum systems. III. Off-diagonal system-bath couplingsThis paper extends the previously reported theory of dissipation pathways [J. Chem. Phys. 160, 214111 (2024)] to incorporate off-diagonal subsystem-bath coupling, which is often required to model…Ignacio Gustin, Chang Woo Kim, Ignacio Franco·Oct 5, 2025SaveLearn
A Universal Deep Learning Force Field for Molecular Dynamic Simulation and Vibrational Spectra PredictionAccurate and efficient simulation of infrared (IR) and Raman spectra is essential for molecular identification and structural analysis. Traditional quantum chemistry methods based on the harmonic…Shengjiao Ji, Yujin Zhang, Zihan Zou et al.·Oct 5, 2025SaveLearn
Tracking Electron, Proton, and Solvent Motion in Proton-Coupled Electron Transfer with Ultrafast X-raysProton-coupled electron transfer (PCET) is foundational to catalysis, bioenergetics, and energy conversion, yet capturing and disentangling the coupled motions of electrons, protons, and solvent has…Abdullah Kahraman, Michael Sachs, Soumen Ghosh et al.·Oct 4, 2025SaveLearn
Mixed Stochastic-Deterministic Density Functional Theoretic Decomposition of Kubo-Greenwood Conductivities in the Projector Augmented Wave FormalismPairing the accuracy of Kohn-Sham density-functional framework with the efficiency of a stochastic algorithmic approach, mixed stochastic-deterministic Density Functional Theory (mDFT) achieves a…Vidushi Sharma, Lee A. Collins, Alexander J. White·Oct 3, 2025SaveLearn
Electrochemical insights into manganese-cobalt doped α-Fe2O3 nanomaterial for cholesterol detection: A comparative approachHerein, a self-assembled hierarchical structure of hematite (α-Fe2O3) was synthesized via a one-pot hydrothermal method. Subsequently, the nanomaterial was doped to get MxFe2-xO3…Sushmitha S, Subhasmita Ray, Lavanya Rao et al.·Oct 3, 2025SaveLearn
Linear Response Selected Configuration InteractionIn this work, we extend selected configuration interaction (SCI) methods beyond energies and expectation values by introducing a linear response (LR) framework for molecular response properties.…Peter Reinholdt, Erik Kjellgren, Jacob Kongsted·Oct 3, 2025SaveLearn
Theoretical Exploration of the Diene-Transmissive Hetero-Diels-Alder Strategy Toward Boron-Functionalized OctahydroquinolinesA diene-transmissive hetero-Diels-Alder strategy, grounded in previous experimental works and employing boronated dienophiles, is proposed for the synthesis of boron-bearing octahydroquinolines. To…Amine Rafik, Abdeljabbar Jaddi, Khalid Abbiche et al.·Oct 2, 2025SaveLearn
Microscopic Structure of Aqueous Alkylamine mixtures: a Computer Simulation StudyAqueous alkylamine mixtures are studied by computer simulations in order to understand the microscopic origin of the water rich side prominent x-ray scattering pre-peaks reported in a recent study.…Martina Požar, Lena Friedrich, Bernarda Lovrinčević et al.·Oct 2, 2025SaveLearn
Imaging and controlling electron motion and chemical structural dynamics of biological system in real time and spaceUltrafast electron microscopy (UEM) has found widespread applications in physics, chemistry, and materials science, enabling real-space imaging of dynamics on ultrafast timescales. Recent advances…Ligong Zhao, Mohamed Sennary, Dina Hussein et al.·Oct 2, 2025SaveLearn
Assessing the impact of contact time on leachate chemistry from recycled concrete aggregatesRecycled concrete aggregate (RCA) is recognized as a readily available, mechanically sufficient construction and demolition waste product that is suitable as a base course substitute for natural,…Morgan D. Sanger, Gabrielle Campagnola, Robin Ritchey et al.·Oct 2, 2025SaveLearn
Theoretical investigation of real-fluid effects on the oxidation of hydrogen and syngas in high-pressure flow reactorsInvestigating the high-pressure pyrolysis and oxidation of hydrogen and syngas is essential for developing accurate combustion models under real engine conditions. Accordingly, flow reactors have…Mingrui Wang, Tianzhou Jiang, Ting Zhang et al.·Oct 2, 2025SaveLearn
Modified Marrone-Treanor dissociation model: formulation and benchmarking for diatom/atom mixturesWe present a modified Marrone-Treanor model for dissociation with rate parameters derived exclusively from quasiclassical trajectory calculations on ab initio potential energy surfaces. Analysis of…Ross S. Chaudhry, Erik Torres, Thomas E. Schwartzentruber et al.·Oct 2, 2025SaveLearn
Tritium Separation from Gaseous 1,2,3H Isotopologue Mixtures by Selective Adsorption on Ag-Exchanged Zeolite Type YEfficient separation of hydrogen isotopologues is crucial for applications such as the recycling of exhaust streams in nuclear fusion reactors. Using thermal desorption spectroscopy (TDS), we report,…Alexandra Becker, Holger Lippold, Michael Hirscher et al.·Oct 1, 2025SaveLearn
Macro-Dipole-Constrainted Learning of Atomic Charges for Accurate Electrostatic Potentials at Electrochemical InterfacesLarge thermal fluctuations of the liquid phase obscure the weak macroscopic electric field that drives electrochemical reactions, rendering the extraction of reliable interfacial charge distributions…Jing Yang, Bingxin Li, Samuel Mattoso et al.·Oct 1, 2025SaveLearn
Efficient spectra from atomistic simulation: a generalized master equation study of the air-water interfaceComputing condensed phase spectra from atomistic simulations requires calculating correlation functions from molecular dynamics and can be very expensive. A totally general, data-driven method to…Thomas Sayer·Oct 1, 2025SaveLearn
Flexible Uncertainty Calibration for Machine-Learned Interatomic PotentialsReliable uncertainty quantification (UQ) is essential for developing machine-learned interatomic potentials (MLIPs) in predictive atomistic simulations. Conformal prediction (CP) is a statistical…Cheuk Hin Ho, Christoph Ortner, Yangshuai Wang·Oct 1, 2025SaveLearn
Sample-based Quantum Diagonalization Methods for Modeling the Photochemistry of Diazirine and Diazo CompoundsDiazirines and diazo compounds are widely employed as photoreactive precursors for generating carbenes, key intermediates in chemical biology and materials science. However, computationally modeling…Saurabh Shivpuje, Tanvi P. Gujarati, Richard Van et al.·Oct 1, 2025SaveLearn