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 2022-05-01 to 2026-05-01.)

Article	Citations
Hydration of 3-Methyl-1,2,3-butanetricarboxylic Acid Evidenced by Matrix-Isolation Infrared Spectroscopy	401
Theoretical Investigation of the Laser-Induced Ionization–Fragmentation Dynamics of H₂ Associated with Ionization Timings	189
Mechanism and Selectivity of Iron-Catalyzed [4+2] Cycloadditions of Unactivated Dienes: A Computational Study	83
Structural and Chemical Bonding Properties of AuS₂H^0/–: A Photoelectron Velocity-Map Imaging Spectroscopic and Theoretical Study	75
Imaging the Mode-Specificity in Cl + CH₃D(v₁-I, v₁-II, v₄ = 1; \|jK⟩ = \|10⟩) → CH₂D(4₁) + HCl(v)	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	63
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	61
A Tale of Two Tails: Rotational Spectroscopy of N-Ethyl Maleimide and N-Ethyl Succinimide	61
Relativistic Segmented Correlation Consistent Basis Sets for the 5p and 6p Elements	58
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	58
Attosecond Rescattering of Laser-Assisted Electron–Proton Collision in Coulomb Potential	55
In Search of Entangled Singlet Pure Diradicals	52
Ro-Vibrational Spectrum of Vanadium Monoxide (VO) at 10 μm	52
High-Level Coupled-Cluster Study on Substituent Effects in H₂Activation by Low-Valent Aluminyl Anions	51
Mechanism and Chemoselectivity of Small Molecule (CO ₂ , ^t	50
Unraveling the Aromatic Rule of Cyclic Superatomic Molecules in π-Conjugated Compounds	50
Theoretical Study on the Coordination and Separation Capacity of Macrocyclic N-Donor Extractants for Am(III)/Eu(III)	50
How Does Microsolvation of Protonated Methanol Clusters by Aprotic Molecules Converge to Solvation in Solutions?: Infrared Spectroscopy of H ⁺ (Metha	50
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	49
Carbon-Atom Exchange between [MC₂]⁺ (M = Os and Ir) and Methane: on the Thermodynamic and Dynamic Aspects	49
Autobiography of Gustavo E. Scuseria	47
Microsolvation-Driven Hours-Long Spectral Dynamics in Phenoxazine Dyes	45
Triplet States of Cyanostar and Its Anion Complexes	44
Kinetics and Product Branching in Dihydrogen Activation by Gaseous Manganese Monoxide Cations	43
Global and Full-Dimensional Potential Energy Surfaces of the N₂ + O₂ Reaction for Hyperthermal Collisions	43

Characterizing the Interactions of Dimethyl Sulfoxide with Water: A Rotational Spectroscopy Study	42
Dependence of Intramolecular Hydrogen Bond on Conformational Flexibility in Linear Aminoalcohols	42
Ground State Energy Is Not Always Convex in the Number of Electrons	42
Benchmarking Density Functionals, Basis Sets, and Solvent Models in Predicting Thermodynamic Hydricities of Organic Hydrides	41
Computational Insights into Tunable Reversible Network Materials: Accelerated ReaxFF Kinetics of Furan-Maleimide Diels–Alder Reactions for Self-Healing and Recyclability	41
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	40
AllenDigger, a Tool for Spatial Expression Data Visualization, Spatial Heterogeneity Delineation, and Single-Cell Registration Based on the Allen Brain Atlas	40
Anharmonic Assignment of the Water Octamer Spectrum in the OH Stretch Region	40
“On-the-Fly” Nonadiabatic Dynamics Simulation on the Ultrafast Photoisomerization of a Molecular Photoswitch Iminothioindoxyl: An RMS-CASPT2 Investigation	40
Generalized Spin in the Variance-Based Wave Function Optimization Method within the Doubly Occupied Configuration Interaction Framework	39
Excited-State Aromaticity Reversals in Naphthalene and Anthracene	39
Formamidinium Halide Perovskite and Carbon Nitride Thin Films Enhance Photoreactivity under Visible Light Excitation	39
Weakly Bound Complexes of γ-Butyrolactone with Water as Observed in Matrix Isolation FTIR and Theoretical Calculations	39
N-Carbazolyl π-Radical and Its Antiaromatic Nitrenium Ion: A Threshold Photoelectron Spectroscopic Study	39
Theoretical Study on Photocatalytic CO₂ Reduction to Formate by a Ruthenium CNC Pincer Complex	38
Issue Publication Information	37
Basis-Free Study of Confined Atoms and Molecules Based on a Neural Network Approach	37
Issue Editorial Masthead	36
Issue Editorial Masthead	36
Issue Publication Information	35
Issue Publication Information	35
Issue Publication Information	33
Issue Publication Information	33
Issue Editorial Masthead	33
Issue Publication Information	33
Issue Publication Information	33
Issue Publication Information	33
Issue Publication Information	33
Outer Valence Photoionization and Autoionization of Formaldehyde	32
Multiconfigurational Excitonic Couplings in Homo- and Heterodimer Stacks of Azobenzene-Derived Dyes	32
Ab Initio Calculations of the Interaction Potential of the N₂O–N₂O Dimer: Strength of the Intermolecular Interactions and Physical Insights	32
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory	31
Versatile Femtosecond Laser Synchronization for Multiple-Timescale Transient Infrared Spectroscopy	31
Spectroscopic Investigation of van der Waals Interactions in the Mg-Kr Diatomic System and Its Cations: Mg⁺-Kr and Mg²⁺-Kr	30
Photoelectron Spectra of Small Gallium and Aluminum Radicals	30
Ultraviolet Photodissociation Dynamics of the 1-Methylallyl Radical	29
Study of the Energy Crossing Between Excited States Affected by the Electronegativity of Substituents for Three 4-Azido-1,8-naphthalimide Derivatives	29
QuEmb: A Toolbox for Bootstrap Embedding Calculations of Molecular and Periodic Systems	29
Deciphering the Structural and Electronic Properties of RuSi₃^–/0 Clusters: Insights from Anion Photoelectron Spectroscopy and Theoretical Analysis	29
Probing Photoionization Dynamics in Acetylene with Angle-Resolved Attosecond Interferometry	28
Dynamics Calculations of the Flexibility and Vibrational Spectrum of the Linear Alkane C₁₄H₃₀, Based on Machine-Learned Potentials	28
Donor Engineering and Solid-State Confinement Enable Switchable RTP and TADF in Saccharin-Based Emitters	28
The UV Photodissociation Spectrum of FeOH ⁺ : Electronic Insight into the Simplest Iron Hydroxide Complexes	28
Revisiting the Role of Charge Transfer in the Emission Properties of Carborane–Fluorophore Systems: A TDDFT Investigation	28
Ab Initio Structure and Dynamics of Beryllium Monofluoride and Its Anion	28
Electronic Control of the Position of the Pb Atom on the Surface of B₈ Borozene in the PbB₈ Cluster	28
Dual-Channel Imine-Amine Photoisomerization in a Benzoimidazole and Benzothiazole Coupled System: Photophysics and Applications	28
Automatic Potential Energy Surface Exploration by Accelerated Reactive Molecular Dynamics Simulations: From Pyrolysis to Oxidation Chemistry	28
Dissecting the Molecular Origin of g-Tensor Heterogeneity and Strain in Nitroxide Radicals in Water: Electron Paramagnetic Resonance Experiment versus Theory	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	27

Weakly Bound Complex Formation between HCN and CH₃Cl: A Matrix-Isolation and Computational Study	27
Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory	27
An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy	27
Laser Spectroscopy of Helium Solvated Clusters of Methanol and Methanol–Water in the Symmetric Methyl Stretching Band	27
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	27
Single-Atom Doped Fullerene (MN₄–C₅₄) as Bifunctional Catalysts for the Oxygen Reduction and Oxygen Evolution Reactions	27
Cold Ion–Molecule Reactions in the Extreme Environment of a Coulomb Crystal	27
Scaling Up Magnetic Nanobead Synthesis with Improved Stability for Biomedical Applications	27
Triplet Rydberg States of Aluminum Monofluoride	26
A Tribute to Vincenzo Barone	26
Stereochemical and Computational NMR Survey of 1,2,3-Triazoles: in Search of the Original Tauto-Conformers	26
Ab Initio Potential Energy Surface for NaCl–H₂ with Correct Long-Range Behavior	26
Titanium Superoxide as a Carrier of a “Long-Lived” Superoxide Anion: An Ab Initio Investigation	26
Tribute to Paul L. Houston	26
Analytical Gradients for Electron-Attached and Ionized States for the Algebraic-Diagrammatic Construction Scheme for the Electron Propagator up to Third Order	25
Study on the Effect of the Electron Density-Characterized Groups on the Nitrogen Transformation during Coal Pyrolysis	25
Construction of the Largest Metal-Centered Double-Ring Tubular Boron Clusters Based on Actinide Metal Doping	25
Semiclassical Approach to Computing Vibrationally Resolved Ionization Cross Sections for Molecular Nitrogen	25
Thermal Reactions of NiAl₃O₆⁺ and Al₄O₆⁺ with Methane: Reactivity Enhancement by Doping	25
Entropic Effects on the Aqueous Microsolvation of Protonated Glycine and Protonated β-Alanine. Hybrid Density Functional Theory Born–Oppenheimer Molecular Dynamics Studies	25
Autobiography of Xueming Yang	25
Optical and Magnetic Induced Properties of the Multiple Helicene-Fused Porphyrins: A DFT Study	25
Contribution of Methanesulfonic Acid to the Formation of Molecular Clusters in the Marine Atmosphere	25
Atmospheric Chemistry of (E)- and (Z)-CF₃CF₂CH═CHCF₂CF₃ (HFO-153-10mczz): Kinetics and Mechanisms of the Reactions with Cl Atoms, OH Radicals,	24
Probing Intermolecular H-Bonding Interactions in Cyanuric Acid Networks: Quenching of the N K-Edge Sigma Resonances	24
Mass-Selected Infrared Photodissociation Spectroscopic and Theoretical Insights into Nitrobenzene Dimer Anion Tagged by Argon	24
Theoretical Prediction of the Magnetic Blocking Temperature of Dysprosium-Based Metallofullerene Single-Molecule Magnets	24
Diabatic Potential Energy Surfaces of SrH₂⁺ and Dynamics Studies of the Sr⁺(5s²S) + H₂ Reaction	24
Multiconfigurational Correlation at DFT + U Cost: On-Site Electron–Electron Interactions Yield a Block-Localized Configuration Interaction Hamiltonian	24
Research at Predominately Undergraduate Institutions Published Recently in The Journal of Physical Chemistry A, B, and C	23
Correction to “Atmospheric Chemistry of CH₃OCF₂CHF₂”	23
Two-Level Theory of Second-Order Nonlinear X-ray Response beyond the Electric-Dipole Approximation	23
Correlation Consistent Basis Sets and Core Polarization Potentials for Al–Ar with ccECP Pseudopotentials	23
Pd₈ Cluster: Too Small to Melt? A BOMD Study	23
Experimental Confirmation of H₂O₂ Adsorption at the Water–Air Interface	23
Utilizing Data-Driven Optimization to Automate the Parametrization of Kinetic Monte Carlo Models	23
Simple and General Unitarity Conserving Numerical Real-Time Propagators of the Time-Dependent Schrödinger Equation Based on Magnus Expansion	23
Excited-State Dynamics in 4-[4′(Dimethylamino)styryl]pyridine, a Photobase: Role of Photoinitiated Proton-Coupled Electron Transfer	23
Destructive Processing of Silicon Carbide Grains: Experimental Insights into the Formation of Interstellar Fullerenes and Carbon Nanotubes	23
Computational Study on Radical-Mediated Thiol-Epoxy Reactions	23
Importance of Noncovalent Interactions Involving Sulfur Atoms in Thiopeptide Antibiotics─Glycothiohexide α and Nocathiacin I	23
Peptide Bonds in the Interstellar Medium: Facile Catalytic Formation from Nitriles on Water–Ice Grains	23
Insights into the Active Catalyst Formation from Dinuclear Palladium Acetate in Pd-Catalyzed Coupling Reactions: A DFT Study	22
A Multireference Picture of Electronic Excited States in Vanadyl and Copper Tetraphenyl Porphyrin Molecular Qubits	22
Equilibrium and Dynamical Characteristics of Hydrogen Bond Bifurcations in Water–Water and Water–Ammonia Dimers: A Path Integral Molecular Dynamics Study	22
Inorganic Crystal Structure Prototype Database Based on Unsupervised Learning of Local Atomic Environments	22
Accurate Evaluation of Dispersion Energies at Coupled Cluster Level to Understand the Substituent Effects in Am(III) and Eu(III) Complexes	22
Benchmark Equilibrium Structures of Nucleobase Tautomers Validated Against Experimental Rotational Constants	22
Contribution of Hyperconjugation and Inductive Effects to the Pseudo -anomeric Effect in 4-Substituted Methoxycyclohexanes	22
Bonobo Optimizer: A New Tool Toward the Global Optimization of Small Atomic Clusters	22
Many-Body Basis Set Amelioration Method for Incremental Full Configuration Interaction	22
Knowles Partitioning at the Multireference Level	22
Phosphorescent Properties of Heteroleptic Ir(III) Complexes: Uncovering Their Emissive Species	22
Crossed-Beams and Theoretical Studies of the Multichannel Reaction O( ³ P) + 1,2-Butadiene (Methylallene): Product Branching Fractions and Role of In	22
Theoretical Study of Cu Carbenoids in C–H Activation Reactions: The Interplay between Metal Back-Donation and Electrophilicity of the Carbon	21
Gas-Phase Circular Dichroism Spectroscopy Using Randomized Circularly Polarized Laser Pulses	21
Machine Learning Models Capture Plasmon Dynamics in Ag Nanoparticles	21
Tuning Vibrational Lifetimes by Chemical Substitution and Impact on Plasmon-Assisted Catalysis	21
On The Existence of Nonunique Equilibrium States	21
Influence of Amorphous Humic Acid Solids on the Phase Transition Behavior of Nitrate Aerosols	21
Viewpoints on the 37th Meeting of the International Symposium on Free Radicals	21
Tetrahedral Al₂₀O₃₀ Cage: A Superchalcogen Atom	21
Autobiography of Michael R. Berman: A Program Manager’s Journey	21
Free Energy Differences in Nonequilibrium Thermodynamic Processes	21
Resolving the Ambiguity of Thermal Reversion in a Nonconjugated Monocyclic Diene-Based Photoswitch for Rechargeable Solar Thermal Batteries	21
On the Interplay between Nuclear–Nuclear Repulsion and the Electronic Components of the Reaction Force	21
AtmoSpec–A Tool to Calculate Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds	21
Analogy of C–Pt and C–O Chemical Bonding in the Diatomic CPt and CO	21
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	21
Comparison of Machine Learning Approaches for Prediction of the Equivalent Alkane Carbon Number for Microemulsions Based on Molecular Properties	21
Two Algorithms for Excited-State Quantum Solvers: Theory and Application to EOM-UCCSD	20
Issue Editorial Masthead	20
Issue Editorial Masthead	20
Issue Editorial Masthead	20
Issue Editorial Masthead	20
Origin of Stereoselectivity in a Mechanochemical Reaction of Diphenylfulvene and Maleimide	20
Issue Editorial Masthead	20
Issue Publication Information	20
Issue Editorial Masthead	20
Issue Publication Information	20

Assessing Aromaticity in Ions: Evaluating Induced Ring Current and UV–Vis Spectrum-Based Criteria	20
Early Steps in the O₂ Scavenger Process in the Aqueous Phase: Hydrazine vs DEHA	20
Issue Publication Information	20
Issue Editorial Masthead	20
Issue Editorial Masthead	20
Issue Editorial Masthead	20
Quantum Chemical Investigation of the Cold Water Dimer Spectrum in the First OH-Stretching Overtone Region Provides a New Interpretation	20
Naphthalimide–Carbazole Compact Electron Donor–Acceptor Dyads: Effect of Molecular Geometry and Electron-Donating Capacity on the Spin-Orbit Charge Transfer Intersystem Crossing	19
Thermodynamic Properties of Gaseous Selenium Species of Atmospheric Interest	19
Cooperativity between Intermolecular Hydrogen and Carbon Bonds in ZY···CH₃CN/CH₃NC···HX Trimers (ZY = H₂O, H₂S, HF, HCl, HBr, NH₃, and H₂	19
Isotope Effect and Heavy–Light–Heavy Reactivity Oscillation in the Cl + CHD₃/CHT₃ Reaction	19
Ethane Molecular Energy Relaxation in High-Pressure Rare Gases	19
Complex-Variable Equation-of-Motion Coupled-Cluster Singles and Doubles Theory with the Resolution-of-the-Identity Approximation	19
Theoretical Study of the Activation Reaction of a Zr⁺/P-Based Frustrated Lewis Pair with Carbon Dioxide	19
Stability Trends in disubstituted Cobaltocenium Based on the Analysis of the Machine Learning Models	19
Excited-State Properties of Some Thermally Activated Delayed Fluorescence Emitters: Quest for an Accurate and Reliable Computational Method	19
Structures and Energetics of E₂H₃⁺ (E = As, Sb, and Bi) Cations	19
CB₁₁S₃⁺: A Triangular Boron-Based Cluster with One Planar Tetracoordinate Carbon at Its Edge	19
Experimental and Theoretical Study of Oxolan-3-one Thermal Decomposition	19
Correction to “CH₃O Radical Binding on Hexagonal Water Ice and Amorphous Solid Water”	19
Activation, Dehydrogenation, and Carbon–Carbon Coupling of Methane by Iridium Cations Studied by Infrared Multiple Photon Dissociation Spectroscopy and Density Functional Theory	19
Anomalously Efficient Dehydrogenation of NH₃ on Ir₄⁺ and Ir₅⁺	19
Halogen Bonds under Electric Field with Quantum Accuracy and Relativistic Basis Sets	18
Radical Stereochemistry: Accounting for Diastereomers in Kinetic Mechanism Development	18
Isotope Effect on the Few-Femtosecond Relaxation Dynamics of the Ethylene Cation	18
Issue Editorial Masthead	18
Contact Freezing of Water Droplets by Crystalline Organic Acids	18
Protonated and Sodiated Cyclophosphamide Fragmentation Pathways Evaluation by Infrared Multiple Photon Dissociation Spectroscopy	18
Reaction Rates of OH Radicals with CH₃OCF₂CHFCF₃ and CHF₂CF₂OCH₂CF₂CHF₂: Measurements and Estimation Using Neura	18
Issue Editorial Masthead	18
Multi- d -Occupancy as an Alternative Definition for the Double d -Shell Effect	18
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<	18
Direct Frequency Comb Cavity Ring-Down Spectroscopy Using Vernier Filtering	18
Benchmarking Structures and UV–Vis Spectra of Iron Complexes Against Experimental Data	18
Prediction of the Infrared Absorbance Intensities and Frequencies of Hydrocarbons: A Message Passing Neural Network Approach	18
Issue Editorial Masthead	18
Decentralized Metal–Metal Bonding in the AuNi(CO)₄^– Anion Described Equally Well with Dative Bonding as with Electron-Sharing Bonding	18
Highly Accurate Expectation Values Using High-Order Relativistic Coupled Cluster Theory	18
Atmospheric Chemistry of N-Methylmethanimine (CH₃N═CH₂): A Theoretical and Experimental Study	18
Anion-Activated Bases and Nucleophiles Characterized by Photoelectron Spectroscopy	17
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	17
Vibrational Signatures of Unrealized Phosphorus Suboxide Intermediates in White Phosphorus Oxidation Reactions	17
Automatic Molecule Fragmentation for Density Matrix Embedding Theory	17
Issue Editorial Masthead	17
Photochemistry of 1-Phenyl-1-diazopropane and Its Diazirine Isomer: A CASSCF and MS-CASPT2 Study	17
Revision and Analysis of the Formation Constants of Rare Earth Diketonates	17
Low-Temperature Collisions of O^– Anions with CH₄ and C₂H₂: Reaction Rate Coefficients and Product Branching Fractions	17
Exploring the Coexistence of Spin States in [Fe(tpy-Ph)₂]²⁺ Complexes on Au(111) Using DFT Calculations	17
Binding of SO₃ to Group 4 Transition Metal Oxide Nanoclusters	17
Experimental and Computational Investigation of Benzofuran Decomposition Kinetics	17
Analysis of the Evolution of the MoxR ATPases	17
Thermal Decomposition of Sulfur Mustard: Pyrolysis Experiments in the Presence of Radical Scavengers, Single Pulse Shock Tube Experiments, and Kinetic Modeling	17
Development and Implementation of Atomically Anisotropic First-Principles Force Fields: A Benzene Case Study	17
Theoretical Study on the Mechanism of the Hydrogenation of Azo (N═N) Bonds to Amines Catalyzed by Manganese	17
Comprehensive DFTB Parametrization and Its Utilization as a Preoptimizer for Investigating Au-Nanostructures + H₂O Systems	16
Triazolide Complexes of Sodium and Potassium in the Gas Phase	16
Toward a Stochastic Complete Active Space Second-Order Perturbation Theory	16
Designing Benzodithiophene-Based Small Molecule Donors for Organic Solar Cells by Regulation of Halogenation Effects	16
Ultrafast Excited State Dynamics of Spatially Confined Organic Molecules	16
Superatom Molecular Orbitals of Endohedral C₈₂	16
Effect of Hydrogen Bonding on Ultrafast Intersystem Crossing in 7-Diethylaminothiocoumarin	16
An Infrared Spectroscopic Investigation of Nitric Oxide Binding on Isolated Cobalt Cluster Cations	16
Low Energy Positron Scattering by F and F₂	16
A Computational Exploration of Exohedrally Transition Metal Doped Si₉^4– Superatom Based Magnetic MSi₉M′ Clusters (M, M′ = Sc(II) to Cu(II))	16
Tautomerization of H⁺KPGG: Entropic Consequences of Strong Hydrogen-Bond Networks in Peptides	16
Comparison of Theoretical Methods for Predicting Tunneling Rates: The Alanine + Hydrogen Atom Reactions at Low Temperatures	16
Potential Energy Surfaces Sampled in Cremer–Pople Coordinates and Represented by Common Force Field Functionals for Small Cyclic Molecules	16
Heterogeneous Ice Nucleation in Model Crystalline Porous Organic Polymers: Influence of Pore Size on Immersion Freezing	16
Combined Experimental and Computational Kinetics Studies for the Atmospherically Important BrHg Radical Reacting with NO and O₂	16
Molecular Dynamics Study of Cured ED-20 Epoxy Resin for Predicting the Glass Transition Temperature and Relationship with Structure Features	16
Assessing Permutationally Invariant Polynomial and Symmetric Gradient Domain Machine Learning Potential Energy Surfaces for H₃O₂^–	16
Kelvin Probe Method to Evaluate Polarization Properties of Liquids	16
Photoelectron Spectroscopy of Fulvenallenyl and Fluorine-Substituted Fulvenallenyl Anions	16
Dissociation and Isomerization Following Ionization of Ethylene: Insights from Nonadiabatic Dynamics Simulations	16
Superstrong Chemical Bonding of Noble Gases with Oxidoboron (BO⁺) and Sulfidoboron (BS⁺)	16
Formation of Water Networks on Anionic Perylene	16
Basis Set Effect on Linear Response Density Functional Theory Calculations on Periodic Systems	16
Ab Initio Study of Photodissociation and Isomerization Pathways on the Singlet and Triplet Manifolds of 1-Nitropropene	16
Geometric and Electronic Properties of P Atom-Doped Al Nanoclusters: Alkaline-like Superatom of P@Al₁₂	16
Effects of Methyl Side Chains on the Microsolvation Structure of Protonated Tripeptides	16
Diprotonation-Induced Dicationic Effects Governing Structural Saddling and π-Electron Delocalization in Tetra( meso -aryl) Porphyrins	16
Theoretical Appraisal of Cyclopropenone: Aggregation and Complexes with Water	16
Kinetic Energy-Broadened Spatial Map Imaging for Recovering Dynamical Information	16
Spectroscopic Detection of Cyano-Cyclopentadiene Ions as Dissociation Products upon Ionization of Aniline	16
Hydrogen-Bonding-Assisted Substituent Engineering for Modulating Magnetic Spin Couplings and Switching in m-Phenylene Nitroxide Diradicals	15
Vibrational Mode-Specific Dynamics of the OH + C₂H₆ Reaction	15
Neutral Cyclic Nitreones: Electronic Structure Analysis Reveals an Unorthodox Perspective of Several Zwitterionic Heterocyclic Species	15
Energy Transfer and Restructuring in Amorphous Solid Water upon Consecutive Irradiation	15
Analytic Gradients for Density Fitting MP2 Using Natural Auxiliary Functions	15
Mechanistic Insights into the Excited-State Intramolecular Proton Transfer (ESIPT) Process of 2-(2-Aminophenyl)naphthalene	15
Quantum State-Dependent Fragmentation Dynamics of D₂S Molecules Following Excitation at Wavelengths ∼ 129.1 and ∼ 139.1 nm	15
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	15
Electronic and Vibrational Manifold of Tetracyanoethylene–Chloronaphthalene Charge Transfer Complex in Solution: Insights from TD-DFT and Ab Initio Molecular Dynamics	15
Exploring the Bonding Nature of Iron(IV)-Oxo Species through Valence Bond Calculations and Electron Density Analysis	15
Dynamics of the NO ₃ ^– ···NO ⁺ Ion Pair in Thin Water Films on Soli	15