Synthesis and Characterization of NiCoMn MOFs for Wastewater TreatmentWater pollution has become a global problem. Sources of wastewater majorly include industrial and commercial sectors. To cater to the exponential increase in clean water, efficient technologies are…Muhammad Farhan, Osama Aziz·Jun 5, 2024SaveLearn
QCDGE database, Quantum Chemistry Database with Ground- and Excited-state Properties of 450 Kilo MoleculesDue to rapid advancements in deep learning techniques, the demand for large-volume high-quality databases grows significantly in chemical research. We developed a quantum-chemistry database that…Yifei Zhu, Mengge Li, Chao Xu et al.·Jun 4, 2024SaveLearn
Improved Memory Truncation Scheme for Quasi-Adiabatic Propagator Path Integral via Influence Functional RenormalizationAccurately simulating non-Markovian quantum dynamics in system-bath coupled problems remains challenging. In this work, we present a novel memory truncation scheme for the iterative Quasi-Adiabatic…Limin Liu, Jiajun Ren, Weihai Fang·Jun 4, 2024SaveLearn
Shape matters: Understanding the effect of electrode geometry on cell resistance and chemo-mechanical stressRechargeable batteries that incorporate shaped three-dimensional electrodes have been shown to have increased power and energy densities for a given footprint area when compared to a conventional…Tiras Y. Lin, Hanyu Li, Nicholas W. Brady et al.·Jun 3, 2024SaveLearn
Revisiting Artifacts of Kohn-Sham Density Functionals for BiosimulationWe revisit the problem of unphysical charge density delocalization/fractionalization induced by the self-interaction error of common approximate Kohn-Sham Density Functional Theory functionals on…Samuel A. Slattery, Jaden C. Yon, Edward F. Valeev·Jun 3, 2024SaveLearn
Rotational and Near-IR Spectra of PbF: Characterization of the Coupled X1\,21/2 and X2\,23/2 StatesObservations of the rotational spectrum of lead monofluoride, PbF, have been extended up to transitions in the v = 7 level for 208PbF in the lowest X1\,21/2 state of the…Sean Jackson, Luke Kim, Andreas Biekert et al.·Jun 3, 2024SaveLearn
Symmetry enforced solution of the many-body Schr\"odinger equation with deep neural networkThe integration of deep neural networks with the Variational Monte Carlo (VMC) method has marked a significant advancement in solving the Schr\"odinger equation. In this work, we enforce spin…Zhe Li, Zixiang Lu, Ruichen Li et al.·Jun 3, 2024SaveLearn
Current and future applications of PVDF-carbon nanomaterials in energy and sensingThe review unveils the diverse applications of concerted polyvinylidene fluoride (PVDF)-carbon nanomaterial (CNM) systems, spanning from electromagnetic interference shielding, including elimination…Joanna Kujawa, Slawomir Boncel, Samer Al Gharabli et al.·Jun 3, 2024SaveLearn
Pt nanoparticles dispersed in a metal-organic framework as peroxidase mimics for colorimetric detection of GSHMetal-organic skeleton materials have been widely used in catalysis with their porous structure and adsorption properties. Precious metal nanoparticles have good catalytic properties. If the noble…Yanzheng Shu, Yanwei Chen, Guiye Shan·Jun 3, 2024SaveLearn
Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green's functionsIn this paper, we analyze the properties of the recently proposed real-time equation-of-motion coupled-cluster (RT-EOM-CC) cumulant Green's function approach [J. Chem. Phys. 2020, 152, 174113]. We…Bo Peng, Himadri Pathak, Ajay Panyala et al.·Jun 3, 2024SaveLearn
Experimental and Computational Investigation of the Influence of Ethanol on Auto-ignition of n-Heptane in Non-Premixed FlowsExperimental and computational investigations are carried out to elucidate the influence of ethanol addition on n-heptane auto-ignition in counterflows. An axisymmetric stream of air, temperature…Liang Ji, Kalyanasundaram Seshadri, Forman A. Williams·Jun 1, 2024SaveLearn
Kernel-based Minimal Distributed Charges: A Conformationally Dependent ESP-Model for Molecular SimulationsA kernel-based method (kernelized minimal distributed charge model - kMDCM) to represent the molecular electrostatic potential (ESP) in terms of off-center point charges whose positions adapts to the…Eric Boittier, Kai Töpfer, Mike Devereux et al.·Jun 1, 2024SaveLearn
Neural Polarization: Toward Electron Density for Molecules by Extending Equivariant NetworksRecent SO(3)-equivariant models embedded a molecule as a set of single atoms fixed in the three-dimensional space, which is analogous to a ball-and-stick view. This perspective provides a concise…Bumju Kwak, Jeonghee Jo·Jun 1, 2024SaveLearn
RGFN: Synthesizable Molecular Generation Using GFlowNetsGenerative models hold great promise for small molecule discovery, significantly increasing the size of search space compared to traditional in silico screening libraries. However, most existing…Michał Koziarski, Andrei Rekesh, Dmytro Shevchuk et al.·Jun 1, 2024SaveLearn
Quantum Molecular Charge-Transfer Model for Multi-step Auger-Meitner Decay Cascade DynamicsThe fragmentation of molecular cations following inner-shell decay processes in molecules containing heavy elements underpins the x-ray damage effects observed in x-ray scattering measurements of…Adam E. A. Fouda, Stephen H. Southworth, Phay J. Ho·May 31, 2024SaveLearn
Predicting solvation free energies with an implicit solvent machine learning potentialMachine learning (ML) potentials are a powerful tool in molecular modeling, enabling ab initio accuracy for comparably small computational costs. Nevertheless, all-atom simulations employing…Sebastien Röcken, Anton F. Burnet, Julija Zavadlav·May 31, 2024SaveLearn
Optimizing EPR pulses for broadband excitation and refocusingIn this paper, we numerically optimize broadband pulse shapes that maximize Hahn echo amplitudes. Pulses are parameterized as neural networks (NN), nonlinear amplitude limited Fourier series (FS),…Eric R. Lowe, Stefan Stoll, J. P. Kestner·May 31, 2024SaveLearn
Observation of sequential three-body dissociation of camphor molecule -- a native frame approachThe three-body dissociation dynamics of the dicationic camphor molecule (C10H16O2+) resulting from Auger decay are investigated using soft X-ray synchrotron radiation. A…S. De, S. Mandal, Sanket Sen et al.·May 31, 2024SaveLearn
Semiclassical Dynamics in Wigner Phase Space II : nonadiabatic Hybrid Wigner DynamicsWe present an approximate semiclassical (SC) framework for mixed quantized dynamics in Wigner phase space in a two-part series. In the first article, we introduced the Adiabatic Hybrid Wigner…Shreyas Malpathak, Nandini Ananth·May 30, 2024SaveLearn
Semiclassical Dynamics in Wigner Phase Space I : Adiabatic Hybrid Wigner DynamicsThe Wigner phase space formulation of quantum mechanics is a complete framework for quantum dynamic calculations that elegantly highlights connections with classical dynamics. In this series of two…Shreyas Malpathak, Nandini Ananth·May 30, 2024SaveLearn
Solving multi-pole challenges in the GW100 benchmark enables precise low-scaling GW calculationsThe GW approximation is a widely used method for computing electron addition and removal energies of molecules and solids. The computational effort of conventional GW algorithms increases as…Mia Schambeck, Dorothea Golze, Jan Wilhelm·May 30, 2024SaveLearn
Bridging electronic and classical density-functional theory using universal machine-learned functional approximationsThe accuracy of density-functional theory (DFT) is determined by the quality of the approximate functionals, such as exchange-correlation in electronic DFT and the excess functional in the classical…Michelle M. Kelley, Joshua Quinton, Kamron Fazel et al.·May 30, 2024SaveLearn
Chemical Space-Informed Machine Learning Models for Rapid Predictions of X-ray Photoelectron Spectra of Organic MoleculesWe present machine learning models based on kernel-ridge regression for predicting X-ray photoelectron spectra of organic molecules originating from the K-shell ionization energies of carbon (C),…Susmita Tripathy, Surajit Das, Shweta Jindal et al.·May 30, 2024SaveLearn
Photoemission Spectroscopy on photoresist materials: A protocol for analysis of radiation sensitive materialsDevice architectures and dimensions are now at an unimaginable level not thought possible even 10 years ago. The continued downscaling, following the so-called Moore's law, has motivated the…Faegheh S. Sajjadian, Laura Galleni, Kevin M. Dorney et al.·May 30, 2024SaveLearn
Quantum Tunneling Could Enable Proton Transfer Reactions on TitanThe surface of Titan, Saturn's largest moon, is rich in organics and is often suggested to model early Earth environments. Titan's surface is cold, at a temperature of approximately 90 K, which…Henry W. Longo, Richard C. Remsing·May 29, 2024SaveLearn