OOIR: Observatory of International Research

Papers

(The median citation count of Journal of Physical Chemistry A is 2. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2022-01-01 to 2026-01-01.)

Article	Citations
Hydration of 3-Methyl-1,2,3-butanetricarboxylic Acid Evidenced by Matrix-Isolation Infrared Spectroscopy	317
Theoretical Investigation of the Laser-Induced Ionization–Fragmentation Dynamics of H₂ Associated with Ionization Timings	144
A Multireference Picture of Electronic Excited States in Vanadyl and Copper Tetraphenyl Porphyrin Molecular Qubits	73
Mechanism and Selectivity of Iron-Catalyzed [4+2] Cycloadditions of Unactivated Dienes: A Computational Study	65
Mass-Selected Infrared Photodissociation Spectroscopic and Theoretical Insights into Nitrobenzene Dimer Anion Tagged by Argon	63
Kinetics of O₃ with Ca⁺ and Its Higher Oxides CaO_n⁺ (n = 1–3) and Updates to a Model of Meteoric Calcium in the Mesosphere and Lower Thermosph	56
Structural and Chemical Bonding Properties of AuS₂H^0/–: A Photoelectron Velocity-Map Imaging Spectroscopic and Theoretical Study	56
Imaging the Mode-Specificity in Cl + CH₃D(v₁-I, v₁-II, v₄ = 1; \|jK⟩ = \|10⟩) → CH₂D(4₁) + HCl(v)	55
Theoretical Study of the Temperature- and Pressure-Dependent Rate Constants for Nine Reactions between CO_n (n = 0–4), O_m (m = 1–3), C₂O, an	54
Benchmark Ab Initio Characterization of the Abstraction and Substitution Pathways of the Cl + CH₃CN Reaction	53
Correction to “Atmospheric Chemistry of CH₃OCF₂CHF₂”	51
Comparison of Machine Learning Approaches for Prediction of the Equivalent Alkane Carbon Number for Microemulsions Based on Molecular Properties	50
A Tale of Two Tails: Rotational Spectroscopy of N-Ethyl Maleimide and N-Ethyl Succinimide	50
Tuning Intermolecular Interactions for Chiral Analysis: The Microwave Spectra and Molecular Structures of the Chiral Tag Candidates cis- and trans-2-Fluoro-3-(trifluoromethyl)oxirane and	48
Study of the Energy Crossing Between Excited States Affected by the Electronegativity of Substituents for Three 4-Azido-1,8-naphthalimide Derivatives	47
Relativistic Segmented Correlation Consistent Basis Sets for the 5p and 6p Elements	46
Attosecond Rescattering of Laser-Assisted Electron–Proton Collision in Coulomb Potential	45
Accurate Evaluation of Dispersion Energies at Coupled Cluster Level to Understand the Substituent Effects in Am(III) and Eu(III) Complexes	43
Atmospheric Chemistry of (E)- and (Z)-CF₃CF₂CH═CHCF₂CF₃ (HFO-153-10mczz): Kinetics and Mechanisms of the Reactions with Cl Atoms, OH Radicals,	43
Theoretical Study of Cu Carbenoids in C–H Activation Reactions: The Interplay between Metal Back-Donation and Electrophilicity of the Carbon	41
Generation of Highly Vibrationally Excited CO in Sequential Photodissociation of Iron Carbonyl Complexes	41
Ro-Vibrational Spectrum of Vanadium Monoxide (VO) at 10 μm	41
Weakly Bound Complex Formation between HCN and CH₃Cl: A Matrix-Isolation and Computational Study	40
In Search of Entangled Singlet Pure Diradicals	40
Global and Full-Dimensional Potential Energy Surfaces of the N₂ + O₂ Reaction for Hyperthermal Collisions	39

Construction of the Largest Metal-Centered Double-Ring Tubular Boron Clusters Based on Actinide Metal Doping	39
High-Level Coupled-Cluster Study on Substituent Effects in H₂Activation by Low-Valent Aluminyl Anions	39
Dissecting the Molecular Origin of g-Tensor Heterogeneity and Strain in Nitroxide Radicals in Water: Electron Paramagnetic Resonance Experiment versus Theory	39
Unraveling the Aromatic Rule of Cyclic Superatomic Molecules in π-Conjugated Compounds	38
Theoretical Study on the Coordination and Separation Capacity of Macrocyclic N-Donor Extractants for Am(III)/Eu(III)	38
How Does Microsolvation of Protonated Methanol Clusters by Aprotic Molecules Converge to Solvation in Solutions?: Infrared Spectroscopy of H ⁺ (Metha	38
Mechanism and Chemoselectivity of Small Molecule (CO ₂ , ^t	38
Carbon-Atom Exchange between [MC₂]⁺ (M = Os and Ir) and Methane: on the Thermodynamic and Dynamic Aspects	37
The 235–360 GHz Rotational Spectrum of 1-Oxaspiro[2.5]octa-4,7-dien-6-one─Analysis of the Ground Vibrational State and Its 10 Lowest-Energy Vibrationally Excited States	37
Autobiography of Gustavo E. Scuseria	37
Microsolvation-Driven Hours-Long Spectral Dynamics in Phenoxazine Dyes	36
Probing Photoionization Dynamics in Acetylene with Angle-Resolved Attosecond Interferometry	36
Triplet States of Cyanostar and Its Anion Complexes	36
AtmoSpec–A Tool to Calculate Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds	35
Simple and General Unitarity Conserving Numerical Real-Time Propagators of the Time-Dependent Schrödinger Equation Based on Magnus Expansion	35
Kinetics and Product Branching in Dihydrogen Activation by Gaseous Manganese Monoxide Cations	35
HeH⁺ Collisions with H₂: Rotationally Inelastic Cross Sections and Rate Coefficients from Quantum Dynamics at Interstellar Temperatures	35
Many-Body Basis Set Amelioration Method for Incremental Full Configuration Interaction	34
N-Carbazolyl π-Radical and Its Antiaromatic Nitrenium Ion: A Threshold Photoelectron Spectroscopic Study	34
Formamidinium Halide Perovskite and Carbon Nitride Thin Films Enhance Photoreactivity under Visible Light Excitation	32
Basis-Free Study of Confined Atoms and Molecules Based on a Neural Network Approach	32
Theoretical Study on Photocatalytic CO₂ Reduction to Formate by a Ruthenium CNC Pincer Complex	32
Spectroscopic Investigation of van der Waals Interactions in the Mg-Kr Diatomic System and Its Cations: Mg⁺-Kr and Mg²⁺-Kr	32
Effect of Intersystem Crossings on the Kinetics of Thermal Ion–Molecule Reactions: Ti⁺ + O₂, CO₂, and N₂O	32
Crossed-Beams and Theoretical Studies of the Multichannel Reaction O(³P) + 1,2-Butadiene (Methylallene): Product Branching Fractions and Role of Intersystem Crossing	32
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Influence of Amorphous Humic Acid Solids on the Phase Transition Behavior of Nitrate Aerosols	29
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Multiconfigurational Excitonic Couplings in Homo- and Heterodimer Stacks of Azobenzene-Derived Dyes	28
Generalized Spin in the Variance-Based Wave Function Optimization Method within the Doubly Occupied Configuration Interaction Framework	28
Ab Initio Calculations of the Interaction Potential of the N₂O–N₂O Dimer: Strength of the Intermolecular Interactions and Physical Insights	28
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Methods for Interpreting the Partitioning and Fate of Petroleum Hydrocarbons in a Sea Ice Environment	27
Peptide Bonds in the Interstellar Medium: Facile Catalytic Formation from Nitriles on Water–Ice Grains	27
Cold Ion–Molecule Reactions in the Extreme Environment of a Coulomb Crystal	27
Computational Insights into Tunable Reversible Network Materials: Accelerated ReaxFF Kinetics of Furan-Maleimide Diels–Alder Reactions for Self-Healing and Recyclability	26
Tribute to Paul L. Houston	26
Computational Study on Radical-Mediated Thiol-Epoxy Reactions	26
Deciphering the Structural and Electronic Properties of RuSi₃^–/0 Clusters: Insights from Anion Photoelectron Spectroscopy and Theoretical Analysis	26
Importance of Noncovalent Interactions Involving Sulfur Atoms in Thiopeptide Antibiotics─Glycothiohexide α and Nocathiacin I	26

Ab Initio Potential Energy Surface for NaCl–H₂ with Correct Long-Range Behavior	26
Excited-State Dynamics in 4-[4′(Dimethylamino)styryl]pyridine, a Photobase: Role of Photoinitiated Proton-Coupled Electron Transfer	26
Contribution of Methanesulfonic Acid to the Formation of Molecular Clusters in the Marine Atmosphere	26
Ground State Energy Is Not Always Convex in the Number of Electrons	26
A Tribute to Vincenzo Barone	26
Triplet Rydberg States of Aluminum Monofluoride	25
Autobiography of Xueming Yang	25
Semiclassical Approach to Computing Vibrationally Resolved Ionization Cross Sections for Molecular Nitrogen	25
Titanium Superoxide as a Carrier of a “Long-Lived” Superoxide Anion: An Ab Initio Investigation	25
Probing Intermolecular H-Bonding Interactions in Cyanuric Acid Networks: Quenching of the N K-Edge Sigma Resonances	25
Stereochemical and Computational NMR Survey of 1,2,3-Triazoles: in Search of the Original Tauto-Conformers	25
Ab Initio Structure and Dynamics of Beryllium Monofluoride and Its Anion	25
Analytical Gradients for Electron-Attached and Ionized States for the Algebraic-Diagrammatic Construction Scheme for the Electron Propagator up to Third Order	25
Bonobo Optimizer: A New Tool Toward the Global Optimization of Small Atomic Clusters	24
Optical and Magnetic Induced Properties of the Multiple Helicene-Fused Porphyrins: A DFT Study	24
An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy	24
Generalized Oscillator Strengths for the Valence Shell Excitations in Carbon Tetrachloride Studied by Fast Electron Impact	24
Study on the Effect of the Electron Density-Characterized Groups on the Nitrogen Transformation during Coal Pyrolysis	24
Entropic Effects on the Aqueous Microsolvation of Protonated Glycine and Protonated β-Alanine. Hybrid Density Functional Theory Born–Oppenheimer Molecular Dynamics Studies	24
Ultraviolet Photodissociation Dynamics of the 1-Methylallyl Radical	24
Cu(II) Stability and UV-Induced Electron Transfer in a Metal–Organic Hybrid: An EPR, DFT, and Crystallographic Characterization of Copper-Doped Zinc Creatininium Sulfate	24
Resolving the Ambiguity of Thermal Reversion in a Nonconjugated Monocyclic Diene-Based Photoswitch for Rechargeable Solar Thermal Batteries	24
Thermal Reactions of NiAl₃O₆⁺ and Al₄O₆⁺ with Methane: Reactivity Enhancement by Doping	24
Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection	24
Insights into the Active Catalyst Formation from Dinuclear Palladium Acetate in Pd-Catalyzed Coupling Reactions: A DFT Study	23
The UV Photodissociation Spectrum of FeOH ⁺ : Electronic Insight into the Simplest Iron Hydroxide Complexes	23
Knowles Partitioning at the Multireference Level	23
Phosphorescent Properties of Heteroleptic Ir(III) Complexes: Uncovering Their Emissive Species	23
Contribution of Hyperconjugation and Inductive Effects to the Pseudo -anomeric Effect in 4-Substituted Methoxycyclohexanes	23
QuEmb: A Toolbox for Bootstrap Embedding Calculations of Molecular and Periodic Systems	23
Benchmarking Density Functionals, Basis Sets, and Solvent Models in Predicting Thermodynamic Hydricities of Organic Hydrides	23
Modeling and Characterization of Exciplexes in Photoredox CO ₂ Reduction: Insights from Quantum Chemistry and Fluorescence Spectroscopy	23
Dependence of Intramolecular Hydrogen Bond on Conformational Flexibility in Linear Aminoalcohols	23
Potentials of Mean Force and Solvent Effects of the CN^– + CH₃X (X = F, Cl, Br, and I) Reactions by the N-Side Attack in Aqueous Solution	22
Equilibrium and Dynamical Characteristics of Hydrogen Bond Bifurcations in Water–Water and Water–Ammonia Dimers: A Path Integral Molecular Dynamics Study	22
Dynamics Calculations of the Flexibility and Vibrational Spectrum of the Linear Alkane C₁₄H₃₀, Based on Machine-Learned Potentials	22
Experimental Confirmation of H₂O₂ Adsorption at the Water–Air Interface	22
Machine Learning Models Capture Plasmon Dynamics in Ag Nanoparticles	22
AllenDigger, a Tool for Spatial Expression Data Visualization, Spatial Heterogeneity Delineation, and Single-Cell Registration Based on the Allen Brain Atlas	22
Utilizing Data-Driven Optimization to Automate the Parametrization of Kinetic Monte Carlo Models	22
Revisiting the Role of Charge Transfer in the Emission Properties of Carborane–Fluorophore Systems: A TDDFT Investigation	22
Inorganic Crystal Structure Prototype Database Based on Unsupervised Learning of Local Atomic Environments	22
Characterizing the Interactions of Dimethyl Sulfoxide with Water: A Rotational Spectroscopy Study	22
Photoelectron Spectra of Small Gallium and Aluminum Radicals	22
Scaling Up Magnetic Nanobead Synthesis with Improved Stability for Biomedical Applications	22
Anharmonic Assignment of the Water Octamer Spectrum in the OH Stretch Region	21
Versatile Femtosecond Laser Synchronization for Multiple-Timescale Transient Infrared Spectroscopy	21
Destructive Processing of Silicon Carbide Grains: Experimental Insights into the Formation of Interstellar Fullerenes and Carbon Nanotubes	21
Enthalpy of the Cerium (Ce) Chemi-Ionization Reaction and CeO⁺, CeC⁺, and CeCO⁺ Bond Energies Determined by Energy-Resolved Guided Ion Beam Mass Spectrometry Experimen	21
Outer Valence Photoionization and Autoionization of Formaldehyde	21
Correlation Consistent Basis Sets and Core Polarization Potentials for Al–Ar with ccECP Pseudopotentials	21
Excited-State Aromaticity Reversals in Naphthalene and Anthracene	21
“On-the-Fly” Nonadiabatic Dynamics Simulation on the Ultrafast Photoisomerization of a Molecular Photoswitch Iminothioindoxyl: An RMS-CASPT2 Investigation	21
Theoretical Prediction of the Magnetic Blocking Temperature of Dysprosium-Based Metallofullerene Single-Molecule Magnets	21
Laser Spectroscopy of Helium Solvated Clusters of Methanol and Methanol–Water in the Symmetric Methyl Stretching Band	21
Multiconfigurational Correlation at DFT + U Cost: On-Site Electron–Electron Interactions Yield a Block-Localized Configuration Interaction Hamiltonian	20
Research at Predominately Undergraduate Institutions Published Recently in The Journal of Physical Chemistry A, B, and C	20
Automatic Potential Energy Surface Exploration by Accelerated Reactive Molecular Dynamics Simulations: From Pyrolysis to Oxidation Chemistry	20
Diabatic States of Molecules	20
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory	20
Electronic Control of the Position of the Pb Atom on the Surface of B₈ Borozene in the PbB₈ Cluster	20
Benchmark Equilibrium Structures of Nucleobase Tautomers Validated Against Experimental Rotational Constants	20
Photoelectron Spectroscopy and Density Functional Investigation of the Structural Evolution, Electronic, and Magnetic Properties of CrSi_n^–(n= 14–18) Clusters	20
Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory	20
Pd₈ Cluster: Too Small to Melt? A BOMD Study	20
Diabatic Potential Energy Surfaces of SrH₂⁺ and Dynamics Studies of the Sr⁺(5s²S) + H₂ Reaction	20
Electronic and Vibrational Properties of Allene Carotenoids	20
Weakly Bound Complexes of γ-Butyrolactone with Water as Observed in Matrix Isolation FTIR and Theoretical Calculations	20
Dual-Channel Imine-Amine Photoisomerization in a Benzoimidazole and Benzothiazole Coupled System: Photophysics and Applications	20
Single-Atom Doped Fullerene (MN₄–C₅₄) as Bifunctional Catalysts for the Oxygen Reduction and Oxygen Evolution Reactions	20
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Thermal Decomposition of Sulfur Mustard: Pyrolysis Experiments in the Presence of Radical Scavengers, Single Pulse Shock Tube Experiments, and Kinetic Modeling	19
Tuning Vibrational Lifetimes by Chemical Substitution and Impact on Plasmon-Assisted Catalysis	19
Analogy of C–Pt and C–O Chemical Bonding in the Diatomic CPt and CO	19
Free Energy Differences in Nonequilibrium Thermodynamic Processes	19
Influence of Linker Orientation and Regulative Factor(s) in Liposomal Gene Delivery: A Molecular Level Investigation	19
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A Computational Exploration of Exohedrally Transition Metal Doped Si₉^4– Superatom Based Magnetic MSi₉M′ Clusters (M, M′ = Sc(II) to Cu(II))	19

A Theoretical Study on the Influence of Five- and Six-Membered N-Heterocyclic Ring Side Chains of the N-Donor Extractants on Am(III)/Eu(III) Extraction and Separation	19
Autobiography of Michael R. Berman: A Program Manager’s Journey	19
Tetrahedral Al₂₀O₃₀ Cage: A Superchalcogen Atom	19
A Class of Promising Merocyanine-Functionalized Cd₃₃Se₃₃ Quantum Dots with Strong Fluorescence Emission in Tetrahydrofuran and Acetonitrile	19
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On The Existence of Nonunique Equilibrium States	19
Neutral Cyclic Nitreones: Electronic Structure Analysis Reveals an Unorthodox Perspective of Several Zwitterionic Heterocyclic Species	19
Thermodynamics of the van der Waals Dimers of O₂, N₂ and the Heterodimer (N₂)(O₂) and Their Presence in Earth’s Atmosphere	19
Triazolide Complexes of Sodium and Potassium in the Gas Phase	19
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Prediction of the Infrared Absorbance Intensities and Frequencies of Hydrocarbons: A Message Passing Neural Network Approach	18
Analysis of the Evolution of the MoxR ATPases	18
Toward a Stochastic Complete Active Space Second-Order Perturbation Theory	18
Addressing Anharmonic Effects with Density-Fitted Multicomponent Density Functional Theory	18
Assessing Permutationally Invariant Polynomial and Symmetric Gradient Domain Machine Learning Potential Energy Surfaces for H₃O₂^–	18
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Revision and Analysis of the Formation Constants of Rare Earth Diketonates	18
Tautomerization of H⁺KPGG: Entropic Consequences of Strong Hydrogen-Bond Networks in Peptides	18
Transfer Learning Approach to Multitarget Temperature-Dependent Reaction Rate Prediction	18
Two Algorithms for Excited-State Quantum Solvers: Theory and Application to EOM-UCCSD	18
An Infrared Spectroscopic Investigation of Nitric Oxide Binding on Isolated Cobalt Cluster Cations	18
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Assessing Aromaticity in Ions: Evaluating Induced Ring Current and UV–Vis Spectrum-Based Criteria	18
Unveiling the Reduction Mechanism of Pu(IV) by Acetaldoxime	18
Effects of Methyl Side Chains on the Microsolvation Structure of Protonated Tripeptides	18
Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods	18
Energy Transfer and Restructuring in Amorphous Solid Water upon Consecutive Irradiation	18
Comprehensive DFTB Parametrization and Its Utilization as a Preoptimizer for Investigating Au-Nanostructures + H₂O Systems	18
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Photochemistry of 1-Phenyl-1-diazopropane and Its Diazirine Isomer: A CASSCF and MS-CASPT2 Study	18
Experimental and Computational Investigation of Benzofuran Decomposition Kinetics	17
Ultrafast Excited State Dynamics of Spatially Confined Organic Molecules	17
Structures and Energetics of E₂H₃⁺ (E = As, Sb, and Bi) Cations	17
Quantum State-Dependent Fragmentation Dynamics of D₂S Molecules Following Excitation at Wavelengths ∼ 129.1 and ∼ 139.1 nm	17
Correction to “CH₃O Radical Binding on Hexagonal Water Ice and Amorphous Solid Water”	17
Elastic Electron Scattering by Diborane(6) and Diborane(4) Molecules	17
Heterogeneous Ice Nucleation in Model Crystalline Porous Organic Polymers: Influence of Pore Size on Immersion Freezing	17
Theoretical Study of the Activation Reaction of a Zr⁺/P-Based Frustrated Lewis Pair with Carbon Dioxide	17
Combined Experimental and Computational Kinetics Studies for the Atmospherically Important BrHg Radical Reacting with NO and O₂	17
Early Steps in the O₂ Scavenger Process in the Aqueous Phase: Hydrazine vs DEHA	17
Isotope Effect and Heavy–Light–Heavy Reactivity Oscillation in the Cl + CHD₃/CHT₃ Reaction	17
Experimental and Theoretical Study of Oxolan-3-one Thermal Decomposition	17
Complex-Variable Equation-of-Motion Coupled-Cluster Singles and Doubles Theory with the Resolution-of-the-Identity Approximation	17
Conformation and Photodissociation Process of Benzo-15-Crown-5 and Benzo-18-Crown-6 Complexes with Ammonium Ions Investigated by Cold UV and IR Spectroscopy in the Gas Phase	17
Reaction Rates of OH Radicals with CH₃OCF₂CHFCF₃ and CHF₂CF₂OCH₂CF₂CHF₂: Measurements and Estimation Using Neura	17
Stability Trends in disubstituted Cobaltocenium Based on the Analysis of the Machine Learning Models	17
Geometric and Electronic Properties of P Atom-Doped Al Nanoclusters: Alkaline-like Superatom of P@Al₁₂	17
Contact Freezing of Water Droplets by Crystalline Organic Acids	16
Ozonolysis of 2-Methyl-2-pentenal: New Insights from Master Equation Modeling	16
Effects of Static Electric Fields on the Excitations of Silver Nanowire Dimers	16
Hydrogen-Bonding-Assisted Substituent Engineering for Modulating Magnetic Spin Couplings and Switching in m-Phenylene Nitroxide Diradicals	16
Atmospheric Chemistry of N-Methylmethanimine (CH₃N═CH₂): A Theoretical and Experimental Study	16
Transforming Two-Dimensional Carbon Allotropes into Three-Dimensional Ones through Topological Mapping: The Case of Biphenylene Carbon (Graphenylene)	16
From Electronic Structure to Ion Transport: Photoelectron Spectroscopy and Molecular Dynamics Simulations Reveal the Role of Anions in Lithium Battery Electrolytes	16
Intramolecular Polarization Contributions to the pK_a’s of Carboxylic Acids Through the Chain Length Dependence of Vibrational Tag-Shifts in Cryogenically Cooled Pyridinium-(CH_2<	16
Molecular Insights into Hydrolysis, Alcoholysis, Ammonolysis, and Acidolysis of Polyamide 6	16
Photoelectron Spectroscopy of Fulvenallenyl and Fluorine-Substituted Fulvenallenyl Anions	16
Protonated and Sodiated Cyclophosphamide Fragmentation Pathways Evaluation by Infrared Multiple Photon Dissociation Spectroscopy	16
Anion-Activated Bases and Nucleophiles Characterized by Photoelectron Spectroscopy	16
Vibrational Mode-Specific Dynamics of the OH + C₂H₆ Reaction	16
Anomalously Efficient Dehydrogenation of NH₃ on Ir₄⁺ and Ir₅⁺	16
Basis Set Effect on Linear Response Density Functional Theory Calculations on Periodic Systems	16
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Isotope Effect on the Few-Femtosecond Relaxation Dynamics of the Ethylene Cation	16
Direct Frequency Comb Cavity Ring-Down Spectroscopy Using Vernier Filtering	16
Multi-d-Occupancy as an Alternative Definition for the Double d-Shell Effect	16
Ethane Molecular Energy Relaxation in High-Pressure Rare Gases	16
CB₁₁S₃⁺: A Triangular Boron-Based Cluster with One Planar Tetracoordinate Carbon at Its Edge	16
Excited-State Properties of Some Thermally Activated Delayed Fluorescence Emitters: Quest for an Accurate and Reliable Computational Method	16
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Coordination of Deprotonated Ferrous Heme with CO and O₂ in the Gas Phase: Influence of Spin-Orbit Splitting and Charge	16
Decentralized Metal–Metal Bonding in the AuNi(CO)₄^– Anion Described Equally Well with Dative Bonding as with Electron-Sharing Bonding	16
Analytic Gradients for Density Fitting MP2 Using Natural Auxiliary Functions	15
Binding of SO₃ to Group 4 Transition Metal Oxide Nanoclusters	15
Automatic Molecule Fragmentation for Density Matrix Embedding Theory	15
Improving Machine Learned Force Fields for Complex Fluids through Enhanced Sampling: A Liquid Crystal Case Study	15
Single-Pulsed SERS with Density-Based Clustering Analysis	15
Origin of Stereoselectivity in a Mechanochemical Reaction of Diphenylfulvene and Maleimide	15
Mechanistic Insights into the Excited-State Intramolecular Proton Transfer (ESIPT) Process of 2-(2-Aminophenyl)naphthalene	15
Theoretical Study on the Mechanism of the Hydrogenation of Azo (N═N) Bonds to Amines Catalyzed by Manganese	15
Naphthalimide–Carbazole Compact Electron Donor–Acceptor Dyads: Effect of Molecular Geometry and Electron-Donating Capacity on the Spin-Orbit Charge Transfer Intersystem Crossing	15
Low-Temperature Collisions of O^– Anions with CH₄ and C₂H₂: Reaction Rate Coefficients and Product Branching Fractions	15
Computational Prediction of One-Electron Oxidation Potentials for Cytosine and Uracil Epigenetic Derivatives	15
Ab Initio Study of Photodissociation and Isomerization Pathways on the Singlet and Triplet Manifolds of 1-Nitropropene	15
Rate Coefficients and Branching Ratios for the Reaction of the OH Radical with Formic Acid under Low-Temperature Combustion Conditions and the Fate of the HOCO Product	15
Kinetic Energy-Broadened Spatial Map Imaging for Recovering Dynamical Information	15
Exploring the Coexistence of Spin States in [Fe(tpy-Ph)₂]²⁺ Complexes on Au(111) Using DFT Calculations	15
Radical Stereochemistry: Accounting for Diastereomers in Kinetic Mechanism Development	15
Structure, Carbonyl Vibrational Frequencies, and Local Energy Decomposition of Binding Energy in Formaldehyde Clusters, (HCHO)_n=1–10	15
Low Energy Positron Scattering by F and F₂	15
Development and Implementation of Atomically Anisotropic First-Principles Force Fields: A Benzene Case Study	15