OOIR: Observatory of International Research

Papers

(The TQCC of Journal of Physical Chemistry A is 6. 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 2021-11-01 to 2025-11-01.)

Article	Citations
Hydration of 3-Methyl-1,2,3-butanetricarboxylic Acid Evidenced by Matrix-Isolation Infrared Spectroscopy	282
Photoelectron Spectra of Small Gallium and Aluminum Radicals	126
Theoretical Investigation of the Laser-Induced Ionization–Fragmentation Dynamics of H₂ Associated with Ionization Timings	70
A Multireference Picture of Electronic Excited States in Vanadyl and Copper Tetraphenyl Porphyrin Molecular Qubits	64
Mechanism and Selectivity of Iron-Catalyzed [4+2] Cycloadditions of Unactivated Dienes: A Computational Study	60
Mass-Selected Infrared Photodissociation Spectroscopic and Theoretical Insights into Nitrobenzene Dimer Anion Tagged by Argon	54
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	52
Structural and Chemical Bonding Properties of AuS₂H^0/–: A Photoelectron Velocity-Map Imaging Spectroscopic and Theoretical Study	52
Imaging the Mode-Specificity in Cl + CH₃D(v₁-I, v₁-II, v₄ = 1; \|jK⟩ = \|10⟩) → CH₂D(4₁) + HCl(v)	51
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	50
Benchmark Ab Initio Characterization of the Abstraction and Substitution Pathways of the Cl + CH₃CN Reaction	48
Correction to “Atmospheric Chemistry of CH₃OCF₂CHF₂”	47
A Tale of Two Tails: Rotational Spectroscopy of N-Ethyl Maleimide and N-Ethyl Succinimide	47
Comparison of Machine Learning Approaches for Prediction of the Equivalent Alkane Carbon Number for Microemulsions Based on Molecular Properties	46
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	44
Scaling Up Magnetic Nanobead Synthesis with Improved Stability for Biomedical Applications	44
Study of the Energy Crossing Between Excited States Affected by the Electronegativity of Substituents for Three 4-Azido-1,8-naphthalimide Derivatives	43
Relativistic Segmented Correlation Consistent Basis Sets for the 5p and 6p Elements	43
Atmospheric Chemistry of (E)- and (Z)-CF₃CF₂CH═CHCF₂CF₃ (HFO-153-10mczz): Kinetics and Mechanisms of the Reactions with Cl Atoms, OH Radicals,	40
Attosecond Rescattering of Laser-Assisted Electron–Proton Collision in Coulomb Potential	40
Accurate Evaluation of Dispersion Energies at Coupled Cluster Level to Understand the Substituent Effects in Am(III) and Eu(III) Complexes	39
Ro-Vibrational Spectrum of Vanadium Monoxide (VO) at 10 μm	38
Weakly Bound Complex Formation between HCN and CH₃Cl: A Matrix-Isolation and Computational Study	38
Theoretical Study of Cu Carbenoids in C–H Activation Reactions: The Interplay between Metal Back-Donation and Electrophilicity of the Carbon	38
Generation of Highly Vibrationally Excited CO in Sequential Photodissociation of Iron Carbonyl Complexes	38

Equilibrium and Dynamical Characteristics of Hydrogen Bond Bifurcations in Water–Water and Water–Ammonia Dimers: A Path Integral Molecular Dynamics Study	37
Inorganic Crystal Structure Prototype Database Based on Unsupervised Learning of Local Atomic Environments	37
Methods for Interpreting the Partitioning and Fate of Petroleum Hydrocarbons in a Sea Ice Environment	36
In Search of Entangled Singlet Pure Diradicals	36
Research at Predominately Undergraduate Institutions Published Recently in The Journal of Physical Chemistry A, B, and C	36
Cold Ion–Molecule Reactions in the Extreme Environment of a Coulomb Crystal	36
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	35
Autobiography of Gustavo E. Scuseria	35
Carbon-Atom Exchange between [MC₂]⁺ (M = Os and Ir) and Methane: on the Thermodynamic and Dynamic Aspects	35
Experimental Confirmation of H₂O₂ Adsorption at the Water–Air Interface	34
Probing Photoionization Dynamics in Acetylene with Angle-Resolved Attosecond Interferometry	34
Outer Valence Photoionization and Autoionization of Formaldehyde	34
Electronic Control of the Position of the Pb Atom on the Surface of B₈ Borozene in the PbB₈ Cluster	34
Optical and Magnetic Induced Properties of the Multiple Helicene-Fused Porphyrins: A DFT Study	33
Reaction Dynamics of NO⁺ with Water Clusters	33
Phosphorescent Properties of Heteroleptic Ir(III) Complexes: Uncovering Their Emissive Species	33
Kinetics and Product Branching in Dihydrogen Activation by Gaseous Manganese Monoxide Cations	32
Diabatic States of Molecules	32
Contribution of Methanesulfonic Acid to the Formation of Molecular Clusters in the Marine Atmosphere	32
Triplet States of Cyanostar and Its Anion Complexes	31
Microsolvation-Driven Hours-Long Spectral Dynamics in Phenoxazine Dyes	31
Characterizing the Interactions of Dimethyl Sulfoxide with Water: A Rotational Spectroscopy Study	31
Peptide Bonds in the Interstellar Medium: Facile Catalytic Formation from Nitriles on Water–Ice Grains	30
Pd₈ Cluster: Too Small to Melt? A BOMD Study	30
AtmoSpec–A Tool to Calculate Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds	30
HeH⁺ Collisions with H₂: Rotationally Inelastic Cross Sections and Rate Coefficients from Quantum Dynamics at Interstellar Temperatures	30
Computational Insights into Tunable Reversible Network Materials: Accelerated ReaxFF Kinetics of Furan-Maleimide Diels–Alder Reactions for Self-Healing and Recyclability	30
Dependence of Intramolecular Hydrogen Bond on Conformational Flexibility in Linear Aminoalcohols	30
Automatic Potential Energy Surface Exploration by Accelerated Reactive Molecular Dynamics Simulations: From Pyrolysis to Oxidation Chemistry	30
Simple and General Unitarity Conserving Numerical Real-Time Propagators of the Time-Dependent Schrödinger Equation Based on Magnus Expansion	29
Many-Body Basis Set Amelioration Method for Incremental Full Configuration Interaction	29
Contribution of Hyperconjugation and Inductive Effects to the Pseudo-anomeric Effect in 4-Substituted Methoxycyclohexanes	29
Effect of Intersystem Crossings on the Kinetics of Thermal Ion–Molecule Reactions: Ti⁺ + O₂, CO₂, and N₂O	28
Formamidinium Halide Perovskite and Carbon Nitride Thin Films Enhance Photoreactivity under Visible Light Excitation	28
N-Carbazolyl π-Radical and Its Antiaromatic Nitrenium Ion: A Threshold Photoelectron Spectroscopic Study	28
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	28
Dynamics Calculations of the Flexibility and Vibrational Spectrum of the Linear Alkane C₁₄H₃₀, Based on Machine-Learned Potentials	28
Machine Learning Models Capture Plasmon Dynamics in Ag Nanoparticles	28
Theoretical Prediction of the Magnetic Blocking Temperature of Dysprosium-Based Metallofullerene Single-Molecule Magnets	27
Crossed-Beams and Theoretical Studies of the Multichannel Reaction O(³P) + 1,2-Butadiene (Methylallene): Product Branching Fractions and Role of Intersystem Crossing	27
Benchmarking Density Functionals, Basis Sets, and Solvent Models in Predicting Thermodynamic Hydricities of Organic Hydrides	26
Basis-Free Study of Confined Atoms and Molecules Based on a Neural Network Approach	26
Theoretical Study on Photocatalytic CO₂ Reduction to Formate by a Ruthenium CNC Pincer Complex	26
Spectroscopic Investigation of van der Waals Interactions in the Mg-Kr Diatomic System and Its Cations: Mg⁺-Kr and Mg²⁺-Kr	26
Issue Editorial Masthead	25
Issue Publication Information	25
Issue Publication Information	25
Issue Publication Information	25
Issue Editorial Masthead	25
Issue Editorial Masthead	25

Issue Publication Information	25
Influence of Amorphous Humic Acid Solids on the Phase Transition Behavior of Nitrate Aerosols	25
Issue Publication Information	24
Issue Publication Information	24
Issue Publication Information	24
Issue Publication Information	24
Issue Publication Information	24
Issue Publication Information	24
Versatile Femtosecond Laser Synchronization for Multiple-Timescale Transient Infrared Spectroscopy	23
Generalized Spin in the Variance-Based Wave Function Optimization Method within the Doubly Occupied Configuration Interaction Framework	23
Autobiography of Xueming Yang	23
Ab Initio Potential Energy Surface for NaCl–H₂ with Correct Long-Range Behavior	23
Computational Study on Radical-Mediated Thiol-Epoxy Reactions	23
Ab Initio Calculations of the Interaction Potential of the N₂O–N₂O Dimer: Strength of the Intermolecular Interactions and Physical Insights	23
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory	23
A Tribute to Vincenzo Barone	23
Ab Initio Structure and Dynamics of Beryllium Monofluoride and Its Anion	23
Stereochemical and Computational NMR Survey of 1,2,3-Triazoles: in Search of the Original Tauto-Conformers	23
Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection	23
Excited-State Dynamics in 4-[4′(Dimethylamino)styryl]pyridine, a Photobase: Role of Photoinitiated Proton-Coupled Electron Transfer	23
Titanium Superoxide as a Carrier of a “Long-Lived” Superoxide Anion: An Ab Initio Investigation	23
Tribute to Paul L. Houston	23
Insights into the Active Catalyst Formation from Dinuclear Palladium Acetate in Pd-Catalyzed Coupling Reactions: A DFT Study	23
Triplet Rydberg States of Aluminum Monofluoride	23
Analytical Gradients for Electron-Attached and Ionized States for the Algebraic-Diagrammatic Construction Scheme for the Electron Propagator up to Third Order	22
“On-the-Fly” Nonadiabatic Dynamics Simulation on the Ultrafast Photoisomerization of a Molecular Photoswitch Iminothioindoxyl: An RMS-CASPT2 Investigation	22
Bonobo Optimizer: A New Tool Toward the Global Optimization of Small Atomic Clusters	22
QuEmb: A Toolbox for Bootstrap Embedding Calculations of Molecular and Periodic Systems	22
Semiclassical Approach to Computing Vibrationally Resolved Ionization Cross Sections for Molecular Nitrogen	22
Weakly Bound Complexes of γ-Butyrolactone with Water as Observed in Matrix Isolation FTIR and Theoretical Calculations	22
Study on the Effect of the Electron Density-Characterized Groups on the Nitrogen Transformation during Coal Pyrolysis	22
Probing Intermolecular H-Bonding Interactions in Cyanuric Acid Networks: Quenching of the N K-Edge Sigma Resonances	22
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	22
Laser Spectroscopy of Helium Solvated Clusters of Methanol and Methanol–Water in the Symmetric Methyl Stretching Band	22
Resolving the Ambiguity of Thermal Reversion in a Nonconjugated Monocyclic Diene-Based Photoswitch for Rechargeable Solar Thermal Batteries	22
High-Level Coupled-Cluster Study on Substituent Effects in H₂Activation by Low-Valent Aluminyl Anions	21
Multiconfigurational Correlation at DFT + U Cost: On-Site Electron–Electron Interactions Yield a Block-Localized Configuration Interaction Hamiltonian	21
AllenDigger, a Tool for Spatial Expression Data Visualization, Spatial Heterogeneity Delineation, and Single-Cell Registration Based on the Allen Brain Atlas	21
Thermal Reactions of NiAl₃O₆⁺ and Al₄O₆⁺ with Methane: Reactivity Enhancement by Doping	21
An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy	21
Global and Full-Dimensional Potential Energy Surfaces of the N₂ + O₂ Reaction for Hyperthermal Collisions	21
Construction of the Largest Metal-Centered Double-Ring Tubular Boron Clusters Based on Actinide Metal Doping	21
Utilizing Data-Driven Optimization to Automate the Parametrization of Kinetic Monte Carlo Models	21
Excited-State Aromaticity Reversals in Naphthalene and Anthracene	21
Dual-Channel Imine-Amine Photoisomerization in a Benzoimidazole and Benzothiazole Coupled System: Photophysics and Applications	21
Deciphering the Structural and Electronic Properties of RuSi₃^–/0 Clusters: Insights from Anion Photoelectron Spectroscopy and Theoretical Analysis	21
Revisiting the Role of Charge Transfer in the Emission Properties of Carborane–Fluorophore Systems: A TDDFT Investigation	21
Modeling and Characterization of Exciplexes in Photoredox CO₂Reduction: Insights from Quantum Chemistry and Fluorescence Spectroscopy	21
Generalized Oscillator Strengths for the Valence Shell Excitations in Carbon Tetrachloride Studied by Fast Electron Impact	21
Entropic Effects on the Aqueous Microsolvation of Protonated Glycine and Protonated β-Alanine. Hybrid Density Functional Theory Born–Oppenheimer Molecular Dynamics Studies	21
Photoelectron Spectroscopy and Density Functional Investigation of the Structural Evolution, Electronic, and Magnetic Properties of CrSi_n^–(n= 14–18) Clusters	21
Benchmark Equilibrium Structures of Nucleobase Tautomers Validated Against Experimental Rotational Constants	21
Dissecting the Molecular Origin of g-Tensor Heterogeneity and Strain in Nitroxide Radicals in Water: Electron Paramagnetic Resonance Experiment versus Theory	20
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	20
How Does Microsolvation of Protonated Methanol Clusters by Aprotic Molecules Converge to Solvation in Solutions?: Infrared Spectroscopy of H ⁺ (Metha	20
Importance of Noncovalent Interactions Involving Sulfur Atoms in Thiopeptide Antibiotics─Glycothiohexide α and Nocathiacin I	20
Single-Atom Doped Fullerene (MN₄–C₅₄) as Bifunctional Catalysts for the Oxygen Reduction and Oxygen Evolution Reactions	20
Destructive Processing of Silicon Carbide Grains: Experimental Insights into the Formation of Interstellar Fullerenes and Carbon Nanotubes	20
Unraveling the Aromatic Rule of Cyclic Superatomic Molecules in π-Conjugated Compounds	20
Knowles Partitioning at the Multireference Level	20
Multiconfigurational Excitonic Couplings in Homo- and Heterodimer Stacks of Azobenzene-Derived Dyes	20
Neutral Cyclic Nitreones: Electronic Structure Analysis Reveals an Unorthodox Perspective of Several Zwitterionic Heterocyclic Species	19
Cooperativity between Intermolecular Hydrogen and Carbon Bonds in ZY···CH₃CN/CH₃NC···HX Trimers (ZY = H₂O, H₂S, HF, HCl, HBr, NH₃, and H₂	19
Formation of Water Networks on Anionic Perylene	19
A Computational Exploration of Exohedrally Transition Metal Doped Si₉^4– Superatom Based Magnetic MSi₉M′ Clusters (M, M′ = Sc(II) to Cu(II))	19
Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory	19
Anharmonic Assignment of the Water Octamer Spectrum in the OH Stretch Region	19
Tuning Vibrational Lifetimes by Chemical Substitution and Impact on Plasmon-Assisted Catalysis	19
Autobiography of Michael R. Berman: A Program Manager’s Journey	19
A Class of Promising Merocyanine-Functionalized Cd₃₃Se₃₃ Quantum Dots with Strong Fluorescence Emission in Tetrahydrofuran and Acetonitrile	19
Potential Energy Surfaces Sampled in Cremer–Pople Coordinates and Represented by Common Force Field Functionals for Small Cyclic Molecules	19
Thermal Decomposition of Sulfur Mustard: Pyrolysis Experiments in the Presence of Radical Scavengers, Single Pulse Shock Tube Experiments, and Kinetic Modeling	19
Triazolide Complexes of Sodium and Potassium in the Gas Phase	19
Analogy of C–Pt and C–O Chemical Bonding in the Diatomic CPt and CO	19
Diabatic Potential Energy Surfaces of SrH₂⁺ and Dynamics Studies of the Sr⁺(5s²S) + H₂ Reaction	19
Ultraviolet Photodissociation Dynamics of the 1-Methylallyl Radical	19
Mechanism and Chemoselectivity of Small Molecule (CO ₂ , ^t	19
Electronic and Vibrational Properties of Allene Carotenoids	19
Comprehensive DFTB Parametrization and Its Utilization as a Preoptimizer for Investigating Au-Nanostructures + H₂O Systems	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

On The Existence of Nonunique Equilibrium States	19
Tetrahedral Al₂₀O₃₀ Cage: A Superchalcogen Atom	19
Theoretical Study on the Coordination and Separation Capacity of Macrocyclic N-Donor Extractants for Am(III)/Eu(III)	19
Ground State Energy Is Not Always Convex in the Number of Electrons	19
Correlation Consistent Basis Sets and Core Polarization Potentials for Al–Ar with ccECP Pseudopotentials	19
Issue Publication Information	18
Issue Editorial Masthead	18
Issue Editorial Masthead	18
Issue Editorial Masthead	18
Issue Editorial Masthead	18
Complex-Variable Equation-of-Motion Coupled-Cluster Singles and Doubles Theory with the Resolution-of-the-Identity Approximation	18
Thermodynamics of the van der Waals Dimers of O₂, N₂ and the Heterodimer (N₂)(O₂) and Their Presence in Earth’s Atmosphere	18
Issue Editorial Masthead	18
Influence of Linker Orientation and Regulative Factor(s) in Liposomal Gene Delivery: A Molecular Level Investigation	18
Issue Editorial Masthead	18
Issue Publication Information	18
Assessing Aromaticity in Ions: Evaluating Induced Ring Current and UV–Vis Spectrum-Based Criteria	18
Issue Editorial Masthead	18
Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods	18
Issue Publication Information	18
Issue Publication Information	18
Issue Editorial Masthead	18
Issue Editorial Masthead	18
Assessing Permutationally Invariant Polynomial and Symmetric Gradient Domain Machine Learning Potential Energy Surfaces for H₃O₂^–	18
Issue Editorial Masthead	18
Theoretical Study of the Activation Reaction of a Zr⁺/P-Based Frustrated Lewis Pair with Carbon Dioxide	18
Free Energy Differences in Nonequilibrium Thermodynamic Processes	18
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
Structures and Energetics of E₂H₃⁺ (E = As, Sb, and Bi) Cations	17
Experimental and Theoretical Study of Oxolan-3-one Thermal Decomposition	17
Correction to “CH₃O Radical Binding on Hexagonal Water Ice and Amorphous Solid Water”	17
Geometric and Electronic Properties of P Atom-Doped Al Nanoclusters: Alkaline-like Superatom of P@Al₁₂	17
OH(²Π) + C₂H₄ Reaction: A Combined Crossed Molecular Beam and Theoretical Study	17
Atmospheric Chemistry of N-Methylmethanimine (CH₃N═CH₂): A Theoretical and Experimental Study	17
Atmospheric Chemistry of CH₃OCF₂CHF₂	17
Early Steps in the O₂ Scavenger Process in the Aqueous Phase: Hydrazine vs DEHA	17
Temperature-Controlled Dual-Beam Optical Trap for Single Particle Studies of Organic Aerosol	17
Elastic Electron Scattering by Diborane(6) and Diborane(4) Molecules	17
Effect of Hydrogen Bonding on Ultrafast Intersystem Crossing in 7-Diethylaminothiocoumarin	17
Photochemistry of 1-Phenyl-1-diazopropane and Its Diazirine Isomer: A CASSCF and MS-CASPT2 Study	17
Toward a Stochastic Complete Active Space Second-Order Perturbation Theory	17
Quantum State-Dependent Fragmentation Dynamics of D₂S Molecules Following Excitation at Wavelengths ∼ 129.1 and ∼ 139.1 nm	17
Stability Trends in disubstituted Cobaltocenium Based on the Analysis of the Machine Learning Models	17
Isotope Effect and Heavy–Light–Heavy Reactivity Oscillation in the Cl + CHD₃/CHT₃ Reaction	17
Quantum Chemical Investigation of the Cold Water Dimer Spectrum in the First OH-Stretching Overtone Region Provides a New Interpretation	17
Reaction Rates of OH Radicals with CH₃OCF₂CHFCF₃ and CHF₂CF₂OCH₂CF₂CHF₂: Measurements and Estimation Using Neura	17
Anion-Activated Bases and Nucleophiles Characterized by Photoelectron Spectroscopy	16
Excited-State Properties of Some Thermally Activated Delayed Fluorescence Emitters: Quest for an Accurate and Reliable Computational Method	16
Construction of Highly Accurate Machine Learning Potential Energy Surfaces for Excited-State Dynamics Simulations Based on Low-Level Data Sets	16
Quantification of Key Peroxy and Hydroperoxide Intermediates in the Low-Temperature Oxidation of Dimethyl Ether	16
Vibrational Mode-Specific Dynamics of the OH + C₂H₆ Reaction	16
Protonated and Sodiated Cyclophosphamide Fragmentation Pathways Evaluation by Infrared Multiple Photon Dissociation Spectroscopy	16
Unveiling the Reduction Mechanism of Pu(IV) by Acetaldoxime	16
Anomalously Efficient Dehydrogenation of NH₃ on Ir₄⁺ and Ir₅⁺	16
Mechanistic Insights into the Excited-State Intramolecular Proton Transfer (ESIPT) Process of 2-(2-Aminophenyl)naphthalene	16
Tautomerization of H⁺KPGG: Entropic Consequences of Strong Hydrogen-Bond Networks in Peptides	16
The Semiexperimental Approach at Work: Equilibrium Structure of Radical Species	16
Issue Editorial Masthead	16
Ozonolysis of 2-Methyl-2-pentenal: New Insights from Master Equation Modeling	16
Ethane Molecular Energy Relaxation in High-Pressure Rare Gases	16
Hydrogen-Bonding-Assisted Substituent Engineering for Modulating Magnetic Spin Couplings and Switching in m-Phenylene Nitroxide Diradicals	16
Effects of Static Electric Fields on the Excitations of Silver Nanowire Dimers	16
Effects of Methyl Side Chains on the Microsolvation Structure of Protonated Tripeptides	16
CB₁₁S₃⁺: A Triangular Boron-Based Cluster with One Planar Tetracoordinate Carbon at Its Edge	16
Mechanistic Insights into Acid Generation from Nonionic Photoacid Generators for Extreme Ultraviolet and Electron Beam Lithography	16
Spectroscopic Detection of Cyano-Cyclopentadiene Ions as Dissociation Products upon Ionization of Aniline	16
Proximity-Induced Fluorescence Quenching in Rhodamine Systems In Vacuo: Effect of Charges and Aromatic Moieties	16
Two Algorithms for Excited-State Quantum Solvers: Theory and Application to EOM-UCCSD	15
Photoelectron Spectroscopy of Fulvenallenyl and Fluorine-Substituted Fulvenallenyl Anions	15
An Infrared Spectroscopic Investigation of Nitric Oxide Binding on Isolated Cobalt Cluster Cations	15
Coordination of Deprotonated Ferrous Heme with CO and O₂ in the Gas Phase: Influence of Spin-Orbit Splitting and Charge	15
Highly Accurate Expectation Values Using High-Order Relativistic Coupled Cluster Theory	15
Analysis of the Evolution of the MoxR ATPases	15
Hydration and Hydrogen Bond Order of Octadecanoic Acid and Octadecanol Films on Water at 21 and 1 °C	15
Contact Freezing of Water Droplets by Crystalline Organic Acids	15
Transforming Two-Dimensional Carbon Allotropes into Three-Dimensional Ones through Topological Mapping: The Case of Biphenylene Carbon (Graphenylene)	15
Heterogeneous Ice Nucleation in Model Crystalline Porous Organic Polymers: Influence of Pore Size on Immersion Freezing	15
Structure, Carbonyl Vibrational Frequencies, and Local Energy Decomposition of Binding Energy in Formaldehyde Clusters, (HCHO)_n=1–10	15
Theoretical Study on the Formation and Decomposition Mechanisms of Coelenterazine Dioxetanone	15
From Electronic Structure to Ion Transport: Photoelectron Spectroscopy and Molecular Dynamics Simulations Reveal the Role of Anions in Lithium Battery Electrolytes	15
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<	15
Molecular Insights into Hydrolysis, Alcoholysis, Ammonolysis, and Acidolysis of Polyamide 6	15
Theoretical Appraisal of Cyclopropenone: Aggregation and Complexes with Water	15
Decentralized Metal–Metal Bonding in the AuNi(CO)₄^– Anion Described Equally Well with Dative Bonding as with Electron-Sharing Bonding	15
Acetone–Water Interactions in Crystalline and Amorphous Ice Environments	15
Single-Pulsed SERS with Density-Based Clustering Analysis	15
Theoretical Design of Blue-Color Phosphorescent Complexes for Organic Light-Emitting Diodes: Emission Intensities and Nonradiative Transition Rate Constants in Ir(ppy)₂(acac) Derivatives	15
Addressing Anharmonic Effects with Density-Fitted Multicomponent Density Functional Theory	15
Issue Editorial Masthead	15
Isotope Effect on the Few-Femtosecond Relaxation Dynamics of the Ethylene Cation	15
Direct Frequency Comb Cavity Ring-Down Spectroscopy Using Vernier Filtering	15
Kelvin Probe Method to Evaluate Polarization Properties of Liquids	15
Computational Prediction of One-Electron Oxidation Potentials for Cytosine and Uracil Epigenetic Derivatives	15
Low Energy Positron Scattering by F and F₂	15
Iron Kβ X-ray Emission Spectroscopy: The Origin of Spectral Features from Atomic to Molecular Systems Using Multi-configurational Calculations	14