Precision spectroscopy of non-thermal molecular plasmas using mid-infrared optical frequency comb Fourier transform spectroscopyNon-thermal molecular plasmas play a crucial role in numerous industrial processes and hold significant potential for driving essential chemical transformations. Accurate information about the…Ibrahim Sadiek, Alexander Puth, Grzegorz Kowzan et al.·Mar 22, 2024SaveLearn
Benchmarking of machine learning interatomic potentials for reactive hydrogen dynamics at metal surfacesSimulations of chemical reaction probabilities in gas surface dynamics require the calculation of ensemble averages over many tens of thousands of reaction events to predict dynamical observables…Wojciech G. Stark, Cas van der Oord, Ilyes Batatia et al.·Mar 22, 2024SaveLearn
CO2 and NO2 Formation on Amorphous Solid WaterThe dynamics for molecule formation, relaxation, diffusion, and desorption on amorphous solid water is studied in a quantitative fashion. We aim at characterizing, at a quantitative level, the…Meenu Upadhyay, Markus Meuwly·Mar 22, 2024SaveLearn
A systematic study to investigate the effects of X-ray exposure on electrical properties of silicon dioxide thin films using X-ray photoelectron spectroscopyX-ray Photoelectron Spectroscopy (XPS) is generally used for chemical analysis of surfaces and interfaces. This method involves the analysis of changes in binding energies and peak shapes of elements…Carlos Munoz, Thomas Iken, Nuri Oncel·Mar 21, 2024SaveLearn
Automatic State Interaction with Large Localized Active Spaces for Multimetallic SystemsThe localized active space self consistent field (LASSCF) method factorizes a complete active space (CAS) wave function into an antisymmetrized product of localized active space wave function…Valay Agarawal, Daniel King, Matthew R. Hermes et al.·Mar 21, 2024SaveLearn
CO2 capture using boron, nitrogen, and phosphorus-doped C20 in the present electric field: A DFT studyBurning fossil fuels emits a significant amount of CO2, causing climate change concerns. CO2 Capture and Storage (CCS) aims to reduce emissions, with fullerenes showing promise as CO2 adsorbents.…Parham Rezaee, Shervin Alikhah Asl, Mohammad Hasan Javadi et al.·Mar 21, 2024SaveLearn
Current density functional framework for spin-orbit coupling: Extension to periodic systemsSpin-orbit coupling induces a current density in the ground state, which consequently requires a generalization for meta-generalized gradient approximations. That is, the exchange-correlation energy…Yannick J. Franzke, Christof Holzer·Mar 21, 2024SaveLearn
Effect of Substitution Group on Intramolecular Hydrogen Bond of Amino Alcohols from Raman spectroscopyDue to the simultaneous presence of two polar functional groups and flexible spatial structure, Aminoethanol (AE) is a model system for investigating the relationship between intramolecular hydrogen…Honghui Zhao, Hongyuan Shen, Ao You et al.·Mar 21, 2024SaveLearn
Examining the Impact of Local Condition Violations on Energy Computations in DFTThis work introduces Extent of Violation Indices (EVIs), a novel metric for quantifying how well exchange-correlation functionals adhere to local conditions. Applying EVIs to a diverse set of…Vaibhav Khanna, Bikash Kanungo, Vikram Gavini et al.·Mar 21, 2024SaveLearn
Considerations in the use of ML interaction potentials for free energy calculationsMachine learning force fields (MLFFs) promise to accurately describe the potential energy surface of molecules at the ab initio level of theory with improved computational efficiency. Within MLFFs,…Orlando A. Mendible, Jonathan K. Whitmer, Yamil J. Colón·Mar 20, 2024SaveLearn
How quickly can sodium-ion learn? Assessing scenarios for techno-economic competitiveness against lithium-ion batteriesSodium-ion batteries have garnered significant attention as a potentially low-cost alternative to lithium-ion batteries, which have experienced supply shortages and pricing volatility of key…Adrian Yao, Sally M. Benson, William C. Chueh·Mar 20, 2024SaveLearn
Influence of concentration-dependent material properties on the fracture and debonding of electrode particles with core-shell structureCore-shell electrode particle designs offer a route to improved lithium-ion battery performance. However, they are susceptible to mechanical damage such as fracture and debonding, which can…Y. Tu, B. Wu, W. Ai et al.·Mar 20, 2024SaveLearn
Condensed-Phase Quantum ChemistryMolecular quantum chemistry has seen enormous progress in the last few decades thanks to the more advanced and sophisticated numerical techniques and computing power. Following the recent interest in…Paul J. Robinson, Adam Rettig, Hieu Q. Dinh et al.·Mar 19, 2024SaveLearn
Elucidating the Nature of π-hydrogen Bonding in Liquid Water and AmmoniaAromatic compounds form an unusual kind of hydrogen bond with water and ammonia molecules, known as the π-hydrogen bond. In this work, we report ab initio path integral molecular dynamics…Krystof Brezina, Hubert Beck, Ondrej Marsalek·Mar 19, 2024SaveLearn
Higher Derivative Muffin Tin Orbitals (HDMTO) and Higher Derivative Koringa Khon and Rostoker (HDKKR) methodsIn this work we introduce a Linearized version of the Koringa Khon and Rostoker method (LKKR) and show it to be equivalent to the Linearized Muffin Tin Orbitals method (LMTO). We then present higher…Garry Goldstein·Mar 19, 2024SaveLearn
Neural canonical transformations for vibrational spectra of moleculesThe behavior of polyatomic molecules around their equilibrium positions can be regarded as quantum coupled anharmonic oscillators. Solving the corresponding Schr\"odinger equations can interpret or…Qi Zhang, Rui-Si Wang, Lei Wang·Mar 19, 2024SaveLearn
Vibrational Polaritons with Broken In-Plane Translational SymmetryVibrational polaritons form in a planar Fabry-Perot microcavity when a vibrational mode of a layer of molecules is near resonant with an infrared cavity mode. Herein, dispersion relations of…Tao E. Li·Mar 19, 2024SaveLearn
Molecular dynamics simulation with finite electric fields using Perturbed Neural Network PotentialsThe interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (galvanotaxis), to…Kit Joll, Philipp Schienbein, Kevin M. Rosso et al.·Mar 18, 2024SaveLearn
Mesoscale Molecular Simulations of Fabry-P\'erot Vibrational Strong CouplingDeveloping theoretical frameworks for vibrational strong coupling (VSC) beyond the single-mode approximation is crucial for a comprehensive understanding of experiments with planar Fabry-P\'erot…Tao E. Li·Mar 18, 2024SaveLearn
Adsorbate Dissociation Due to Heteromolecular Electronic Energy Transfer from Fluorobenzene Thin FilmsStudy of the near-UV photodissociation dynamics for monolayer (ML) quantities of CH3I on thin films of a series of fluorobenzenes and benzene (1--25ML) grown on a Cu(100) substrate finds that in…E. T. Jensen·Mar 18, 2024SaveLearn
Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctionsWe build on the concept of eigenvector continuation to develop an efficient multi-state method for the rigorous and smooth interpolation of a small training set of many-body wavefunctions through…Kemal Atalar, Yannic Rath, Rachel Crespo-Otero et al.·Mar 18, 2024SaveLearn
Mechanical effects of carboxymethylcellulose binder in hard carbon electrodesElectrodes in sodium-ion batteries endure mechanical stress during production and application, which can damage these fragile coatings, causing performance inefficiencies and early failure. Binder…Anne Sawhney, Emmanuel Shittu, Ben Morgan et al.·Mar 18, 2024SaveLearn
Surface hopping molecular dynamics simulation of ultrafast methyl iodide photodissociation mapped by Coulomb explosion imagingWe present a highly efficient method to directly simulate the photodissociation followed by Coulomb explosion of methyl iodide. In order to achieve statistical reliability, more than 40,000…Yijue Ding, Loren Greenman, Daniel Rolles·Mar 18, 2024SaveLearn
Sensitivity Assessment of Multi-Criteria Decision-Making Methods in Chemical Engineering Optimization ApplicationsThis chapter assesses the sensitivity of multi-criteria decision-making (MCDM) methods to modifications within the decision or objective matrix (DOM) in the context of chemical engineering…Seyed Reza Nabavi, Zhiyuan Wang, Gade Pandu Rangaiah·Mar 18, 2024SaveLearn
Tell machine learning potentials what they are needed for: Simulation-oriented training exemplified for glycineMachine learning potentials (MLPs) are widely applied as an efficient alternative way to represent potential energy surfaces (PES) in many chemical simulations. The MLPs are often evaluated with the…Fuchun Ge, Ran Wang, Chen Qu et al.·Mar 17, 2024SaveLearn