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 2021-12-01 to 2025-12-01.)

Article	Citations
Hydration of 3-Methyl-1,2,3-butanetricarboxylic Acid Evidenced by Matrix-Isolation Infrared Spectroscopy	297
Photoelectron Spectra of Small Gallium and Aluminum Radicals	136
Theoretical Investigation of the Laser-Induced Ionization–Fragmentation Dynamics of H₂ Associated with Ionization Timings	73
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	59
Mass-Selected Infrared Photodissociation Spectroscopic and Theoretical Insights into Nitrobenzene Dimer Anion Tagged by Argon	54
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)	52
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
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
Correction to “Atmospheric Chemistry of CH₃OCF₂CHF₂”	49
Benchmark Ab Initio Characterization of the Abstraction and Substitution Pathways of the Cl + CH₃CN Reaction	49
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	44
Study of the Energy Crossing Between Excited States Affected by the Electronegativity of Substituents for Three 4-Azido-1,8-naphthalimide Derivatives	44
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
Relativistic Segmented Correlation Consistent Basis Sets for the 5p and 6p Elements	43
Attosecond Rescattering of Laser-Assisted Electron–Proton Collision in Coulomb Potential	42
Atmospheric Chemistry of (E)- and (Z)-CF₃CF₂CH═CHCF₂CF₃ (HFO-153-10mczz): Kinetics and Mechanisms of the Reactions with Cl Atoms, OH Radicals,	42
Accurate Evaluation of Dispersion Energies at Coupled Cluster Level to Understand the Substituent Effects in Am(III) and Eu(III) Complexes	41
Theoretical Study of Cu Carbenoids in C–H Activation Reactions: The Interplay between Metal Back-Donation and Electrophilicity of the Carbon	39
Ro-Vibrational Spectrum of Vanadium Monoxide (VO) at 10 μm	39
Weakly Bound Complex Formation between HCN and CH₃Cl: A Matrix-Isolation and Computational Study	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	38

In Search of Entangled Singlet Pure Diradicals	37
Multiconfigurational Correlation at DFT + U Cost: On-Site Electron–Electron Interactions Yield a Block-Localized Configuration Interaction Hamiltonian	37
Construction of the Largest Metal-Centered Double-Ring Tubular Boron Clusters Based on Actinide Metal Doping	37
Benchmark Equilibrium Structures of Nucleobase Tautomers Validated Against Experimental Rotational Constants	37
Dissecting the Molecular Origin of g-Tensor Heterogeneity and Strain in Nitroxide Radicals in Water: Electron Paramagnetic Resonance Experiment versus Theory	37
Unraveling the Aromatic Rule of Cyclic Superatomic Molecules in π-Conjugated Compounds	36
High-Level Coupled-Cluster Study on Substituent Effects in H₂Activation by Low-Valent Aluminyl Anions	36
Global and Full-Dimensional Potential Energy Surfaces of the N₂ + O₂ Reaction for Hyperthermal Collisions	36
Diabatic States of Molecules	36
How Does Microsolvation of Protonated Methanol Clusters by Aprotic Molecules Converge to Solvation in Solutions?: Infrared Spectroscopy of H ⁺ (Metha	34
Single-Atom Doped Fullerene (MN₄–C₅₄) as Bifunctional Catalysts for the Oxygen Reduction and Oxygen Evolution Reactions	34
Mechanism and Chemoselectivity of Small Molecule (CO ₂ , ^t	34
Probing Photoionization Dynamics in Acetylene with Angle-Resolved Attosecond Interferometry	33
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	33
Autobiography of Gustavo E. Scuseria	33
Theoretical Study on the Coordination and Separation Capacity of Macrocyclic N-Donor Extractants for Am(III)/Eu(III)	33
Carbon-Atom Exchange between [MC₂]⁺ (M = Os and Ir) and Methane: on the Thermodynamic and Dynamic Aspects	33
Microsolvation-Driven Hours-Long Spectral Dynamics in Phenoxazine Dyes	32
Outer Valence Photoionization and Autoionization of Formaldehyde	32
Triplet States of Cyanostar and Its Anion Complexes	32
Reaction Dynamics of NO⁺ with Water Clusters	32
Kinetics and Product Branching in Dihydrogen Activation by Gaseous Manganese Monoxide Cations	32
Ground State Energy Is Not Always Convex in the Number of Electrons	31
HeH⁺ Collisions with H₂: Rotationally Inelastic Cross Sections and Rate Coefficients from Quantum Dynamics at Interstellar Temperatures	31
Simple and General Unitarity Conserving Numerical Real-Time Propagators of the Time-Dependent Schrödinger Equation Based on Magnus Expansion	31
AtmoSpec–A Tool to Calculate Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds	31
N-Carbazolyl π-Radical and Its Antiaromatic Nitrenium Ion: A Threshold Photoelectron Spectroscopic Study	30
Many-Body Basis Set Amelioration Method for Incremental Full Configuration Interaction	30
Dynamics Calculations of the Flexibility and Vibrational Spectrum of the Linear Alkane C₁₄H₃₀, Based on Machine-Learned Potentials	30
Effect of Intersystem Crossings on the Kinetics of Thermal Ion–Molecule Reactions: Ti⁺ + O₂, CO₂, and N₂O	29
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	29
Formamidinium Halide Perovskite and Carbon Nitride Thin Films Enhance Photoreactivity under Visible Light Excitation	29
Crossed-Beams and Theoretical Studies of the Multichannel Reaction O(³P) + 1,2-Butadiene (Methylallene): Product Branching Fractions and Role of Intersystem Crossing	28
Basis-Free Study of Confined Atoms and Molecules Based on a Neural Network Approach	28
Theoretical Study on Photocatalytic CO₂ Reduction to Formate by a Ruthenium CNC Pincer Complex	28
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Spectroscopic Investigation of van der Waals Interactions in the Mg-Kr Diatomic System and Its Cations: Mg⁺-Kr and Mg²⁺-Kr	28
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Influence of Amorphous Humic Acid Solids on the Phase Transition Behavior of Nitrate Aerosols	26
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Ab Initio Calculations of the Interaction Potential of the N₂O–N₂O Dimer: Strength of the Intermolecular Interactions and Physical Insights	25
Generalized Spin in the Variance-Based Wave Function Optimization Method within the Doubly Occupied Configuration Interaction Framework	25
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Versatile Femtosecond Laser Synchronization for Multiple-Timescale Transient Infrared Spectroscopy	25
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Multiconfigurational Excitonic Couplings in Homo- and Heterodimer Stacks of Azobenzene-Derived Dyes	25
Peptide Bonds in the Interstellar Medium: Facile Catalytic Formation from Nitriles on Water–Ice Grains	24
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory	24
Autobiography of Xueming Yang	24
Triplet Rydberg States of Aluminum Monofluoride	24
Methods for Interpreting the Partitioning and Fate of Petroleum Hydrocarbons in a Sea Ice Environment	24
Excited-State Dynamics in 4-[4′(Dimethylamino)styryl]pyridine, a Photobase: Role of Photoinitiated Proton-Coupled Electron Transfer	24
Computational Study on Radical-Mediated Thiol-Epoxy Reactions	24
Titanium Superoxide as a Carrier of a “Long-Lived” Superoxide Anion: An Ab Initio Investigation	24
Ab Initio Potential Energy Surface for NaCl–H₂ with Correct Long-Range Behavior	24
A Tribute to Vincenzo Barone	24
Stereochemical and Computational NMR Survey of 1,2,3-Triazoles: in Search of the Original Tauto-Conformers	24
Tribute to Paul L. Houston	24
Entropic Effects on the Aqueous Microsolvation of Protonated Glycine and Protonated β-Alanine. Hybrid Density Functional Theory Born–Oppenheimer Molecular Dynamics Studies	23
Analytical Gradients for Electron-Attached and Ionized States for the Algebraic-Diagrammatic Construction Scheme for the Electron Propagator up to Third Order	23
Bonobo Optimizer: A New Tool Toward the Global Optimization of Small Atomic Clusters	23
Generalized Oscillator Strengths for the Valence Shell Excitations in Carbon Tetrachloride Studied by Fast Electron Impact	23
Study on the Effect of the Electron Density-Characterized Groups on the Nitrogen Transformation during Coal Pyrolysis	23
Ab Initio Structure and Dynamics of Beryllium Monofluoride and Its Anion	23
Semiclassical Approach to Computing Vibrationally Resolved Ionization Cross Sections for Molecular Nitrogen	23
Laser Spectroscopy of Helium Solvated Clusters of Methanol and Methanol–Water in the Symmetric Methyl Stretching Band	23
Optical and Magnetic Induced Properties of the Multiple Helicene-Fused Porphyrins: A DFT Study	23
Probing Intermolecular H-Bonding Interactions in Cyanuric Acid Networks: Quenching of the N K-Edge Sigma Resonances	23
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	23
Resolving the Ambiguity of Thermal Reversion in a Nonconjugated Monocyclic Diene-Based Photoswitch for Rechargeable Solar Thermal Batteries	23
Ultraviolet Photodissociation Dynamics of the 1-Methylallyl Radical	22
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
Insights into the Active Catalyst Formation from Dinuclear Palladium Acetate in Pd-Catalyzed Coupling Reactions: A DFT Study	22
Phosphorescent Properties of Heteroleptic Ir(III) Complexes: Uncovering Their Emissive Species	22
Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection	22
Thermal Reactions of NiAl₃O₆⁺ and Al₄O₆⁺ with Methane: Reactivity Enhancement by Doping	22
Contribution of Hyperconjugation and Inductive Effects to the Pseudo -anomeric Effect in 4-Substituted Methoxycyclohexanes	22
An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy	22
Destructive Processing of Silicon Carbide Grains: Experimental Insights into the Formation of Interstellar Fullerenes and Carbon Nanotubes	22
Benchmarking Density Functionals, Basis Sets, and Solvent Models in Predicting Thermodynamic Hydricities of Organic Hydrides	22
Modeling and Characterization of Exciplexes in Photoredox CO ₂ Reduction: Insights from Quantum Chemistry and Fluorescence Spectroscopy	22
Knowles Partitioning at the Multireference Level	21
Electronic and Vibrational Properties of Allene Carotenoids	21
Revisiting the Role of Charge Transfer in the Emission Properties of Carborane–Fluorophore Systems: A TDDFT Investigation	21
Importance of Noncovalent Interactions Involving Sulfur Atoms in Thiopeptide Antibiotics─Glycothiohexide α and Nocathiacin I	21
QuEmb: A Toolbox for Bootstrap Embedding Calculations of Molecular and Periodic Systems	21
Dependence of Intramolecular Hydrogen Bond on Conformational Flexibility in Linear Aminoalcohols	21
Anharmonic Assignment of the Water Octamer Spectrum in the OH Stretch Region	21
Scaling Up Magnetic Nanobead Synthesis with Improved Stability for Biomedical Applications	21
Electronic Control of the Position of the Pb Atom on the Surface of B₈ Borozene in the PbB₈ Cluster	21
AllenDigger, a Tool for Spatial Expression Data Visualization, Spatial Heterogeneity Delineation, and Single-Cell Registration Based on the Allen Brain Atlas	21
Excited-State Aromaticity Reversals in Naphthalene and Anthracene	21
Weakly Bound Complexes of γ-Butyrolactone with Water as Observed in Matrix Isolation FTIR and Theoretical Calculations	21
Experimental Confirmation of H₂O₂ Adsorption at the Water–Air Interface	21
Characterizing the Interactions of Dimethyl Sulfoxide with Water: A Rotational Spectroscopy Study	21
The UV Photodissociation Spectrum of FeOH ⁺ : Electronic Insight into the Simplest Iron Hydroxide Complexes	21
Machine Learning Models Capture Plasmon Dynamics in Ag Nanoparticles	20
Inorganic Crystal Structure Prototype Database Based on Unsupervised Learning of Local Atomic Environments	20
Cold Ion–Molecule Reactions in the Extreme Environment of a Coulomb Crystal	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
“On-the-Fly” Nonadiabatic Dynamics Simulation on the Ultrafast Photoisomerization of a Molecular Photoswitch Iminothioindoxyl: An RMS-CASPT2 Investigation	20
Utilizing Data-Driven Optimization to Automate the Parametrization of Kinetic Monte Carlo Models	20
Computational Insights into Tunable Reversible Network Materials: Accelerated ReaxFF Kinetics of Furan-Maleimide Diels–Alder Reactions for Self-Healing and Recyclability	19
Theoretical Prediction of the Magnetic Blocking Temperature of Dysprosium-Based Metallofullerene Single-Molecule Magnets	19
Dual-Channel Imine-Amine Photoisomerization in a Benzoimidazole and Benzothiazole Coupled System: Photophysics and Applications	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
On The Existence of Nonunique Equilibrium States	19
Free Energy Differences in Nonequilibrium Thermodynamic Processes	19
Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory	19
Deciphering the Structural and Electronic Properties of RuSi₃^–/0 Clusters: Insights from Anion Photoelectron Spectroscopy and Theoretical Analysis	19
Photoelectron Spectroscopy and Density Functional Investigation of the Structural Evolution, Electronic, and Magnetic Properties of CrSi_n^–(n= 14–18) Clusters	19
Correlation Consistent Basis Sets and Core Polarization Potentials for Al–Ar with ccECP Pseudopotentials	19
Triazolide Complexes of Sodium and Potassium in the Gas Phase	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
A Computational Exploration of Exohedrally Transition Metal Doped Si₉^4– Superatom Based Magnetic MSi₉M′ Clusters (M, M′ = Sc(II) to Cu(II))	19
Influence of Linker Orientation and Regulative Factor(s) in Liposomal Gene Delivery: A Molecular Level Investigation	19
Contribution of Methanesulfonic Acid to the Formation of Molecular Clusters in the Marine Atmosphere	19
Pd₈ Cluster: Too Small to Melt? A BOMD Study	19
Analogy of C–Pt and C–O Chemical Bonding in the Diatomic CPt and CO	19
Tuning Vibrational Lifetimes by Chemical Substitution and Impact on Plasmon-Assisted Catalysis	19

Neutral Cyclic Nitreones: Electronic Structure Analysis Reveals an Unorthodox Perspective of Several Zwitterionic Heterocyclic Species	19
Thermal Decomposition of Sulfur Mustard: Pyrolysis Experiments in the Presence of Radical Scavengers, Single Pulse Shock Tube Experiments, and Kinetic Modeling	19
Thermodynamics of the van der Waals Dimers of O₂, N₂ and the Heterodimer (N₂)(O₂) and Their Presence in Earth’s Atmosphere	19
Autobiography of Michael R. Berman: A Program Manager’s Journey	19
Diabatic Potential Energy Surfaces of SrH₂⁺ and Dynamics Studies of the Sr⁺(5s²S) + H₂ Reaction	19
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Assessing Aromaticity in Ions: Evaluating Induced Ring Current and UV–Vis Spectrum-Based Criteria	18
Theoretical Study of the Activation Reaction of a Zr⁺/P-Based Frustrated Lewis Pair with Carbon Dioxide	18
Toward a Stochastic Complete Active Space Second-Order Perturbation Theory	18
Reaction Rates of OH Radicals with CH₃OCF₂CHFCF₃ and CHF₂CF₂OCH₂CF₂CHF₂: Measurements and Estimation Using Neura	18
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Assessing Permutationally Invariant Polynomial and Symmetric Gradient Domain Machine Learning Potential Energy Surfaces for H₃O₂^–	18
Photochemistry of 1-Phenyl-1-diazopropane and Its Diazirine Isomer: A CASSCF and MS-CASPT2 Study	18
Structures and Energetics of E₂H₃⁺ (E = As, Sb, and Bi) Cations	18
Quantum State-Dependent Fragmentation Dynamics of D₂S Molecules Following Excitation at Wavelengths ∼ 129.1 and ∼ 139.1 nm	18
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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	18
Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods	18
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Atmospheric Chemistry of CH₃OCF₂CHF₂	18
Correction to “CH₃O Radical Binding on Hexagonal Water Ice and Amorphous Solid Water”	17
Experimental and Theoretical Study of Oxolan-3-one Thermal Decomposition	17
Hydrogen-Bonding-Assisted Substituent Engineering for Modulating Magnetic Spin Couplings and Switching in m-Phenylene Nitroxide Diradicals	17
Effects of Static Electric Fields on the Excitations of Silver Nanowire Dimers	17
Ethane Molecular Energy Relaxation in High-Pressure Rare Gases	17
Ozonolysis of 2-Methyl-2-pentenal: New Insights from Master Equation Modeling	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
Elastic Electron Scattering by Diborane(6) and Diborane(4) Molecules	17
Geometric and Electronic Properties of P Atom-Doped Al Nanoclusters: Alkaline-like Superatom of P@Al₁₂	17
Excited-State Properties of Some Thermally Activated Delayed Fluorescence Emitters: Quest for an Accurate and Reliable Computational Method	17
Protonated and Sodiated Cyclophosphamide Fragmentation Pathways Evaluation by Infrared Multiple Photon Dissociation Spectroscopy	17
CB₁₁S₃⁺: A Triangular Boron-Based Cluster with One Planar Tetracoordinate Carbon at Its Edge	17
Temperature-Controlled Dual-Beam Optical Trap for Single Particle Studies of Organic Aerosol	17
Early Steps in the O₂ Scavenger Process in the Aqueous Phase: Hydrazine vs DEHA	17
Stability Trends in disubstituted Cobaltocenium Based on the Analysis of the Machine Learning Models	17
Anion-Activated Bases and Nucleophiles Characterized by Photoelectron Spectroscopy	17
Anomalously Efficient Dehydrogenation of NH₃ on Ir₄⁺ and Ir₅⁺	17
Proximity-Induced Fluorescence Quenching in Rhodamine Systems In Vacuo: Effect of Charges and Aromatic Moieties	17
Molecular Insights into Hydrolysis, Alcoholysis, Ammonolysis, and Acidolysis of Polyamide 6	16
Sensitization of Nd³⁺ Luminescence by Simultaneous Two-Photon Excitation through a Coordinating Polymethinic Antenna	16
Coordination of Deprotonated Ferrous Heme with CO and O₂ in the Gas Phase: Influence of Spin-Orbit Splitting and Charge	16
Transforming Two-Dimensional Carbon Allotropes into Three-Dimensional Ones through Topological Mapping: The Case of Biphenylene Carbon (Graphenylene)	16
Highly Accurate Expectation Values Using High-Order Relativistic Coupled Cluster Theory	16
OH(²Π) + C₂H₄ Reaction: A Combined Crossed Molecular Beam and Theoretical Study	16
Designing Benzodithiophene-Based Small Molecule Donors for Organic Solar Cells by Regulation of Halogenation Effects	16
Contact Freezing of Water Droplets by Crystalline Organic Acids	16
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Decentralized Metal–Metal Bonding in the AuNi(CO)₄^– Anion Described Equally Well with Dative Bonding as with Electron-Sharing Bonding	16
Computational Prediction of One-Electron Oxidation Potentials for Cytosine and Uracil Epigenetic Derivatives	16
Isotope Effect on the Few-Femtosecond Relaxation Dynamics of the Ethylene Cation	16
Theoretical Study on the Formation and Decomposition Mechanisms of Coelenterazine Dioxetanone	16
Direct Frequency Comb Cavity Ring-Down Spectroscopy Using Vernier Filtering	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
From Electronic Structure to Ion Transport: Photoelectron Spectroscopy and Molecular Dynamics Simulations Reveal the Role of Anions in Lithium Battery Electrolytes	16
Acetone–Water Interactions in Crystalline and Amorphous Ice Environments	16
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	16
Exploring the Bonding Nature of Iron(IV)-Oxo Species through Valence Bond Calculations and Electron Density Analysis	16
Catching the π-Stacks: Prediction of Aggregate Structures of Porphyrin	16
Basis Set Effect on Linear Response Density Functional Theory Calculations on Periodic Systems	15
Kinetic Energy-Broadened Spatial Map Imaging for Recovering Dynamical Information	15
Low Energy Positron Scattering by F and F₂	15
Atmospheric Chemistry of N-Methylmethanimine (CH₃N═CH₂): A Theoretical and Experimental Study	15
Radical Stereochemistry: Accounting for Diastereomers in Kinetic Mechanism Development	15
Prediction of the Infrared Absorbance Intensities and Frequencies of Hydrocarbons: A Message Passing Neural Network Approach	15
Exploring the Coexistence of Spin States in [Fe(tpy-Ph)₂]²⁺ Complexes on Au(111) Using DFT Calculations	15
Development and Implementation of Atomically Anisotropic First-Principles Force Fields: A Benzene Case Study	15
Automatic Molecule Fragmentation for Density Matrix Embedding Theory	15
Spectroscopic Detection of Cyano-Cyclopentadiene Ions as Dissociation Products upon Ionization of Aniline	15
Mechanistic Insights into Acid Generation from Nonionic Photoacid Generators for Extreme Ultraviolet and Electron Beam Lithography	15
Structure, Carbonyl Vibrational Frequencies, and Local Energy Decomposition of Binding Energy in Formaldehyde Clusters, (HCHO)_n=1–10	15
Excited-State N Atoms Transform Aromatic Hydrocarbons into N-Heterocycles in Low-Temperature Plasmas	15
Binding of SO₃ to Group 4 Transition Metal Oxide Nanoclusters	15
Theoretical Study on the Mechanism of the Hydrogenation of Azo (N═N) Bonds to Amines Catalyzed by Manganese	15
Analytic Gradients for Density Fitting MP2 Using Natural Auxiliary Functions	15
Electronic and Vibrational Manifold of Tetracyanoethylene–Chloronaphthalene Charge Transfer Complex in Solution: Insights from TD-DFT and Ab Initio Molecular Dynamics	15
Multi-d-Occupancy as an Alternative Definition for the Double d-Shell Effect	15
Origin of Stereoselectivity in a Mechanochemical Reaction of Diphenylfulvene and Maleimide	15
Single-Pulsed SERS with Density-Based Clustering Analysis	15
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Vibrational Mode-Specific Dynamics of the OH + C₂H₆ Reaction	15
Combined Experimental and Computational Kinetics Studies for the Atmospherically Important BrHg Radical Reacting with NO and O₂	15
Superatom Molecular Orbitals of Endohedral C₈₂	15
Low-Temperature Collisions of O^– Anions with CH₄ and C₂H₂: Reaction Rate Coefficients and Product Branching Fractions	15
Improving Machine Learned Force Fields for Complex Fluids through Enhanced Sampling: A Liquid Crystal Case Study	15