Quantifying the Effect of Basic Minerals on Acid- and Ligand-Promoted Dissolution Kinetics of Iron in Simulated Dark Atmospheric Aging of Dust and Coal Fly Ash Particles

2024-9-16

Three-Supercenter Two-Electron Bonds in C₁₆H₁₀: Two-Dimensional Analogue of Halogen-Bridge Bonding

2024-9-16

Assessing the Accuracy of Quantum Dynamics Performed in the Time-Dependent Basis Representation

2024-9-13

B₃H₃Be ← F^–: A Case of Extremely Strong Dative Bond

2024-9-13

Cholesky Decomposition in Spin-Free Dirac–Coulomb Coupled-Cluster Calculations

2024-9-13

CB₁₁S₃⁺: A Triangular Boron-Based Cluster with One Planar Tetracoordinate Carbon at Its Edge

2024-9-13

Triple Electron Attachments with a New Intermediate-Hamiltonian Fock-Space Coupled-Cluster Method

2024-9-13

Photocyclization and Photoisomerization Mechanisms of an Indolylfulgide Derivative in Acetonitrile Solution by Using the QM (MS-CASPT2)/MM Method

2024-9-13

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2024-9-12

Anions Formed by Perchlorofluorobenzenes C₆Cl_<i>n</i>F_6–<i>n</i> (<i>n</i> = 0–6)

2024-9-12

Automated Mixture Analysis via Structural Evaluation

2024-9-12

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2024-9-12

Electric Field Dependence of EPR Hyperfine Coupling Constants

2024-9-12

Theoretical Investigation on Proton Transfer Directionality and Dynamics Behavior of 3-(Benzo[<i>d</i>]thiazol-2-yl)-2-hydroxy-5-methoxybenzaldehyde with Two Asymmetric Proton Acceptors

2024-9-12

Growth Patterns of Carbon Clusters C<i>_n</i> (<i>n</i> = 2–60) Identified via ABCluster Searching and DFT Benchmarking

2024-9-12

Covalent Organic Frameworks in Computational Design of Second-Harmonic Generation Materials: Role of Tetrel Atoms and Their Interactions

2024-9-12

Molecular Properties of Branched Aliphatic α-Amino Acids in Water

2024-9-12

Electronic Spectrum of α-Hydrofulvenyl Radical (C₆H₇), and a Simple and Accurate Recipe for Predicting Adiabatic Ionization Energies of Resonance-Stabilized Hydrocarbon Radicals

2024-9-12

Bonding and Interactions in UO₂²⁺ for Ground and Core Excited States: Extracting Chemistry from Molecular Orbital Calculations

2024-9-11

Theoretical Study of the Isotope Effect in Optical Rotation

2024-9-11

Monosilicon Derivatives of Phenanthrene and Pyrene as Potential Singlet Fission Materials for High-Performance Solar Cells

2024-9-11

The Interaction-Asymptotic Region Decomposition Method in Jacobi Coordinates: Triatomic Reactive Scatterings

2024-9-10

Vibrational and Rovibrational Spectroscopic Data for the Ground and First-Excited States of Phosgene (COCl₂), Formic Acid (HCOOH), and Chloroformic Acid (ClCOOH)

2024-9-10

Mechanistic Inside into the Gas-Phase NO3·+HO2· Reaction

2024-9-10

Development of a ReaxFF Reactive Force Field for Pt/Cl Systems with Application to Platinum Metal Etching with Chlorine and Hydrogen Chloride Gases

2024-9-10

Photochemical Mechanism of Co–C Bond Activation via Triplet Energy Transfer in Ethyl(aqua)cobaloxime

2024-9-10

Breakdown of the Total Dipole Moments of Diatomic Molecules into Individual Orbital Contributions

2024-9-9

Reassessment of the High-Temperature Oxidation of Di Ethyl Ether through Ab Initio Calculations

2024-9-9

Efficient Structural Relaxation Based on the Random Phase Approximation: Applications to Water Clusters

2024-9-6

Multireference Averaged Quadratic Coupled Cluster (MR-AQCC) Study of the Geometries and Energies for <i>ortho</i>-, <i>meta</i>- and <i>para</i>-Benzyne

2024-9-6

Tri-<i>n</i>-butyl Phosphate vs Tri-<i>iso</i>-amyl Phosphate Complexation with Th(IV), U(VI), and Nd(III): From Theory to Experiment

2024-9-6

Low-Scaling, Efficient and Memory Optimized Computation of Nuclear Magnetic Resonance Shieldings within the Random Phase Approximation Using Cholesky-Decomposed Densities and an Attenuated Coulomb Metric

2024-9-6

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2024-9-5

Exploring the Efficiency of C343 Coumarin Dye-Sensitized Solar Cells Using Substituents

2024-9-5

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2024-9-5

Electronic Structure and CO₂ Reactivity of Group IV/V/VI Tetraperoxometalates

2024-9-4

Gas Hydrate Dynamics with Parameter-Free Clathrate Phase Description: Validation for Hydrate Formation and Dissociation

2024-9-4

Removal of Moxifloxacin from Aqueous Solutions Using GO/Cr-MOFs

2024-9-4

Homomolecular Triplet–Triplet Annihilation in Metalloporphyrin Photosensitizers

2024-9-4

Tailoring the Superatomic Characteristics and Optical Behavior of Metal-Free Boron Clusters via Ligand Engineering

2024-9-4

The Role of Spin–Orbit Coupling in the Linear Absorption Spectrum and Intersystem Crossing Rate Coefficients of Ruthenium Polypyridyl Dyes

2024-9-4

Temperature-Dependent Kinetics of the Reactions of the Criegee Intermediate CH₂OO with Aliphatic Aldehydes

2024-9-4

Enthalpy of the Cerium (Ce) Chemi-Ionization Reaction and CeO⁺, CeC⁺, and CeCO⁺ Bond Energies Determined by Energy-Resolved Guided Ion Beam Mass Spectrometry Experiments

2024-9-4

Influence of Substituents on the Vectorial Difference Static Dipole Upon Excitation in Synthetic Bacteriochlorins

2024-9-3

Dynamics of HCN, HNC, and HNCO Formation in the 193 nm Photodissociation of Formamide

2024-9-3

Cholesterol Conformational Structures in Phospholipid Membranes

2024-9-3

The Reactivity of Hydroxyl Radicals toward Boric Acid as a Function of pH

2024-9-3

DFT Modeling of Polyethylene Chains Cross-linked by Selected <i>n</i>s¹ and <i>n</i>s² Metal Atoms

2024-9-2

Advancing Our Understanding of the Excited States of the Tantalum Anion

2024-8-31

Vibrational Energy Transfer in Energetic Ionic Liquid 4-Amino-1H-1,2,4-triazolium Nitrate: <i>Ab Initio</i> Molecular Dynamics Simulations

2024-8-30