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1‑Bromopropane Capture with Hydrophobic Zeolites: Force Field Development and Molecular Simulations
Free accessAmerican Chemical Society | 2022| -
1‑Ethyl-3-methylimidazolium Acetate as a Reactive Solvent for Elemental Sulfur and Poly(sulfur nitride)
Free accessAmerican Chemical Society | 2024| -
2D Electronic Spectroscopic Techniques for Quantum Technology Applications
Free accessAmerican Chemical Society | 2021| -
2D X‑ray Fluorescence Imaging as a Probe for Charge State Distribution of Manganese in Aged MnHCF-Based Electrodes
Free accessAmerican Chemical Society | 2023| -
3D Information-Theoretic Analysis of the Simplest Hydrogen Abstraction Reaction
Free accessAmerican Chemical Society | 2023| -
3D-RISM-AI: A Machine Learning Approach to Predict Protein–Ligand Binding Affinity Using 3D-RISM
Free accessAmerican Chemical Society | 2022| -
3R-TaS2 as an Intercalation-Dependent Electrified Interface for Hydrogen Reduction and Oxidation Reactions
Free accessAmerican Chemical Society | 2022| -
A2B n–1Pb n I3n+1 (A = BA, PEA; B = MA; n = 1, 2): Engineering Quantum-Well Crystals for High Mass Density and Fast Scintillators
Free accessAmerican Chemical Society | 2023| -
A‑Band Absorption Spectrum of the ClSO Radical: Electronic Structure of the Sulfinyl Group
Free accessAmerican Chemical Society | 2023| -
Ab Initio and Kinetic Modeling of β‑d‑Xylopyranose under Fast Pyrolysis Conditions
Free accessAmerican Chemical Society | 2024| -
Ab Initio and Statistical Rate Theory Exploration of the CH (X2Π) + OCS Gas-Phase Reaction
Free accessAmerican Chemical Society | 2023| -
Ab Initio Derived Classical Force Field for Molecular Dynamics Simulations of ZnO Surfaces in Biological Environment
Free accessAmerican Chemical Society | 2023| -
Ab Initio Ground-State Potential Energy Function and Vibration–Rotation Energy Levels of Magnesium Monohydride
Free accessAmerican Chemical Society | 2024| -
Ab Initio Modeling of MultiWall: A General Algorithm First Applied to Carbon Nanotubes
Free accessAmerican Chemical Society | 2021| -
Ab Initio Molecular Dynamics Simulations of Amorphous Metal Sulfides as Cathode Materials for Lithium–Sulfur Batteries
Free accessAmerican Chemical Society | 2023| -
Ab Initio Molecular Dynamics Simulations of Aqueous LiTFSI SolutionsStructure, Hydrogen Bonding, and IR Spectra
Free accessAmerican Chemical Society | 2024| -
Ab Initio Molecular Dynamics Study of Phospho-Amino Acid-Based Ionic Liquids: Formation of Zwitterionic Anions in the Presence of Acidic Side Chains
Free accessAmerican Chemical Society | 2020| -
Ab Initio Partition Functions and Thermodynamic Quantities for the Molecular Hydrogen Isotopologues
Free accessAmerican Chemical Society | 2021| -
Ab Initio Potential Energy Surface and Vibration–Rotation Energy Levels of Aluminum Monohydroxide
Free accessAmerican Chemical Society | 2023|
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