On Ambient-light-induced intermolecular Coulombic decay in unbound pyridine monomersA recent report by Barik et al. [Nature Chemistry 14, 1098, 2022] on ambient-light-induced intermolecular Coulombic decay (ICD) in unbound pyridine monomers proposes the formation of a pyridine…Shaivi Kesari, Amol Tagad, G. Naresh Patwari·Aug 6, 2024SaveLearn
Single Molecule Spectral Fluctuation Originates from the Variation in Dipole Orientation Connected to Accessible Vibrational ModesFluctuation in fluorescence emission of immobilized single molecule is typically ascribed to the chromophore's intrinsic structural conformations and the influence of local environmental factors.…Aranyak Sarkar, Vinu Namboodiri, Manoj Kumbhakar·Aug 6, 2024SaveLearn
Exchange-correlation potential built on the derivative discontinuity of electron densityElectronic structures are fully determined by the exchange-correlation (XC) potential. In this work, we develop a new method to construct reliable XC potentials by properly mixing the exact exchange…Chen Huang·Aug 5, 2024SaveLearn
A Reverse Non-Equilibrium Molecular Dynamics (RNEMD) Algorithm for Coupled Mass and Heat Transport in MixturesWe present a new method for introducing stable non-equilibrium concentration gradients in molecular dynamics simulations of mixtures. This method extends earlier Reverse Non-Equilibrium Molecular…Cody R. Drisko, J. Daniel Gezelter·Aug 5, 2024SaveLearn
Metal-Organic Framework-Derived Sugarcoated Haws-like AgNWs/ZIF-8/Pd for Plasmon-Promoted Photocatalytic HydrogenationThe conversion of biomass-derived materials into value-added products via photocatalysis holds significant promise in driving the development of renewable resources. However, since catalytic…Shuoren Li, Xingxing Meng, Leilei Diao et al.·Aug 5, 2024SaveLearn
Accelerating inverse Kohn-Sham calculations using reduced density matricesThe Ryabinkin-Kohut-Staroverov (RKS) and Kanungo-Zimmerman-Gavini (KZG) methods offer two approaches to find exchange-correlation (XC) potentials from ground state densities. The RKS method utilizes…Bikash Kanungo, Soumi Tribedi, Paul M. Zimmerman et al.·Aug 5, 2024SaveLearn
High-order harmonic generation probing of a ring-opening reactionUsing Time-Dependent Density Functional Theory (TDDFT) nonlinear nonperturbative response of the molecular system is studied for photoisomerization reaction. The 1,3-cyclohexadiene photoisomerization…Lauren Bauerle, Agnieszka Jaron·Aug 5, 2024SaveLearn
The Role of Superlattice Phonons in Charge Localization Across Quantum Dot ArraysUnderstanding charge transport in semiconductor quantum dot (QD) assemblies is important for developing the next generation of solar cells and light-harvesting devices based on QD technology. One of…Bokang Hou, Matthew Coley-O'Rourke, Uri Banin et al.·Aug 5, 2024SaveLearn
Investigating the hyperparameter space of deep neural network models for reaction coordinatesIdentifying reaction coordinates (RCs) is a key to understanding the mechanism of reactions in complex systems. Deep neural network (DNN) and machine learning approaches have become a powerful tool…Kyohei Kawashima, Takumi Sato, Kei-ichi Okazaki et al.·Aug 4, 2024SaveLearn
Properties of promising cartilage implants based on cellulose-polyacrylamide composite hydrogels: results of in vivo tests carried out over a period of 90-120 daysHigh-strength composite hydrogels cellulose-polyacrylamide were synthesized by free-radical polymerization of acrylamide conducted inside the previously formed physical network of regenerated plant…Alexander Buyanov, Iosif Gofman, Svetlana Bozhkova et al.·Aug 3, 2024SaveLearn
Can We Learn the Energy of Sublimation of Ice from Water Clusters?This short paper reports a study of the electronic dissociation energies, De, of water clusters from direct ab initio (mostly CCSD(T)) calculations and the q-AQUA and MB-pol potentials. These…Joe Bowman, Qi Yu, Chen Qu et al.·Aug 3, 2024SaveLearn
A Structured Framework for Predicting Sustainable Aviation Fuel Properties using Liquid-Phase FTIR and Machine LearningSustainable aviation fuels have the potential for reducing emissions and environmental impact. To help identify viable sustainable aviation fuels and accelerate research, several machine learning…Ana E. Comesana, Sharon S. Chen, Kyle E. Niemeyer et al.·Aug 2, 2024SaveLearn
Nitrogen-containing Surface Ligands Lead to False Positives for Photofixation of N2 on Metal Oxide Nanocrystals: An Experimental and Theoretical StudyMany ligands commonly used to prepare nanoparticle catalysts with precise nanoscale features contain nitrogen (e.g., oleylamine); here, we found that the use of nitrogen-containing ligands during the…Daniel Maldonado-Lopez, Po-Wei Huang, Karla R. Sanchez-Lievanos et al.·Aug 2, 2024SaveLearn
Attosecond Probing of Coherent Vibrational Dynamics in CBr4A coherent vibrational wavepacket is launched and manipulated in the symmetric stretch (a1) mode of CBr4, by impulsive stimulated Raman scattering from non-resonant 400 nm laser pump pulses…Jen-Hao Ou, Diptarka Hait, Patrick Rupprecht et al.·Aug 1, 2024SaveLearn
Simulating Vibrationally-Resolved X-ray Photoelectron Spectra of Flexible Molecules: Linear Alkanes CnH2n+2 (n=1-8)We integrated full core-hole density functional theory with Franck-Condon calculations, considering Duschinsky rotation, to simulate vibrationally-resolved C1s X-ray photoelectron spectra (XPS) of…Xiao Cheng, Minrui Wei, Guangjun Tian et al.·Aug 1, 2024SaveLearn
Nanostructured Fe2O3/CuxO Heterojunction for Enhanced Solar Redox Flow Battery PerformanceSolar redox flow batteries (SRFB) have received much attention as an alternative integrated technology for simultaneous conversion and storage of solar energy. Yet, the photocatalytic efficiency of…Jiaming Ma, Milad Sabzehparvar, Ziyan Pan et al.·Aug 1, 2024SaveLearn
Uncertainty-Aware Liquid State Modeling from Experimental Scattering MeasurementsThis dissertation is founded on the central notion that structural correlations in dense fluids, such as dense gases, liquids, and glasses, are directly related to fundamental interatomic forces.…Brennon L. Shanks·Aug 1, 2024SaveLearn
Topological Woodward-Hoffmann classification for cycloadditions in polycyclic aromatic azomethine ylidesThe study of cycloaddition mechanisms is central to the fabrication of extended sp2 carbon nanostructures. Reaction modeling in this context has focused mostly on putative, energetically preferred,…Juan Li, Amir Mirzanejad, Wen-Han Dong et al.·Jul 31, 2024SaveLearn
A General and Transferable Local Hybrid Functional for Electronic Structure Theory and Many-Fermion ApproachesDensity functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications…Christof Holzer, Yannick J. Franzke·Jul 31, 2024SaveLearn
AtmoSpec -- A Tool to Calculate Photoabsorption Cross-Sections for Atmospheric Volatile Organic CompoundsCharacterizing the photolysis processes undergone by transient volatile organic compounds in the troposphere requires the knowledge of their photoabsorption cross-section - quantities often…Daniel Hollas, Basile F. E. Curchod·Jul 31, 2024SaveLearn
Exploiting Non-Abelian Point-Group Symmetry to Estimate the Exact Ground-State Correlation Energy of Benzene in a Polarized Split-Valence Triple-Zeta Basis SetLocal electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent…Jonas Greiner, Jürgen Gauss, Janus J. Eriksen·Jul 31, 2024SaveLearn
Accurate Tunneling Splittings for Ever-Larger Molecules from Transfer-Learned, CCSD(T) Quality Energy FunctionsThis work combines state-of-the-art machine learning techniques with highest-level electronic structure calculations and full-dimensional quantum tunneling calculations to obtain a quantitative…Silvan Käser, Jeremy O. Richardson, Markus Meuwly·Jul 31, 2024SaveLearn
Enhancement of the molecular electron chirality by electronic excitationPreviously, it was predicted that the parity-violating energy difference (PVED) between enantiomers and the molecular electron chirality (MEC), which is the integrated value of the electron chirality…Naoya Kuroda, Masato Senami·Jul 31, 2024SaveLearn
Efficient and Scalable Wave Function Compression Using Corner Hierarchical MatricesThe exponential scaling of complete active space (CAS) and full configuration interaction (CI) calculations limits the ability of quantum chemists to simulate the electronic structures of strongly…Kenneth O. Berard, Hongji Gao, Alexander Teplukhin et al.·Jul 30, 2024SaveLearn
Thermal spin-crossover and temperature-dependent zero-field splitting in magnetic nanographene chainsNanographene-based magnetism at interfaces offers an avenue to designer quantum materials towards novel phases of matter and atomic-scale applications. Key to spintronics applications at the…Yan Wang, Alejandro Pérez Paz, Emil Viñas Boström et al.·Jul 30, 2024SaveLearn