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 2021-08-01 to 2025-08-01.)

Article	Citations
Global and Full-Dimensional Potential Energy Surfaces of the N₂ + O₂ Reaction for Hyperthermal Collisions	230
Atmospheric Chemistry of (E)- and (Z)-CF₃CF₂CH═CHCF₂CF₃ (HFO-153-10mczz): Kinetics and Mechanisms of the Reactions with Cl Atoms, OH Radicals,	185
Hydration of 3-Methyl-1,2,3-butanetricarboxylic Acid Evidenced by Matrix-Isolation Infrared Spectroscopy	97
Attosecond Rescattering of Laser-Assisted Electron–Proton Collision in Coulomb Potential	96
Generation of Highly Vibrationally Excited CO in Sequential Photodissociation of Iron Carbonyl Complexes	66
Kinetic Stability of Pentazole	62
Ro-Vibrational Spectrum of Vanadium Monoxide (VO) at 10 μm	60
Single-Atom Doped Fullerene (MN₄–C₅₄) as Bifunctional Catalysts for the Oxygen Reduction and Oxygen Evolution Reactions	58
Accurate Evaluation of Dispersion Energies at Coupled Cluster Level to Understand the Substituent Effects in Am(III) and Eu(III) Complexes	51
Theoretical Study of Cu Carbenoids in C–H Activation Reactions: The Interplay between Metal Back-Donation and Electrophilicity of the Carbon	46
Weakly Bound Complex Formation between HCN and CH₃Cl: A Matrix-Isolation and Computational Study	46
Mass-Selected Infrared Photodissociation Spectroscopic and Theoretical Insights into Nitrobenzene Dimer Anion Tagged by Argon	44
Mechanism and Selectivity of Iron-Catalyzed [4+2] Cycloadditions of Unactivated Dienes: A Computational Study	41
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	41
Scaling Up Magnetic Nanobead Synthesis with Improved Stability for Biomedical Applications	41
AllenDigger, a Tool for Spatial Expression Data Visualization, Spatial Heterogeneity Delineation, and Single-Cell Registration Based on the Allen Brain Atlas	40
Study of the Energy Crossing Between Excited States Affected by the Electronegativity of Substituents for Three 4-Azido-1,8-naphthalimide Derivatives	40
Microsolvation-Driven Hours-Long Spectral Dynamics in Phenoxazine Dyes	39
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	39
Effect of Intersystem Crossings on the Kinetics of Thermal Ion–Molecule Reactions: Ti⁺ + O₂, CO₂, and N₂O	38
Outer Valence Photoionization and Autoionization of Formaldehyde	38
Structural and Chemical Bonding Properties of AuS₂H^0/–: A Photoelectron Velocity-Map Imaging Spectroscopic and Theoretical Study	38
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	37
Imaging the Mode-Specificity in Cl + CH₃D(v₁-I, v₁-II, v₄ = 1; \|jK⟩ = \|10⟩) → CH₂D(4₁) + HCl(v)	36
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	35

Construction of the Largest Metal-Centered Double-Ring Tubular Boron Clusters Based on Actinide Metal Doping	34
Benchmark Ab Initio Characterization of the Abstraction and Substitution Pathways of the Cl + CH₃CN Reaction	34
Correction to “Atmospheric Chemistry of CH₃OCF₂CHF₂”	34
A Tale of Two Tails: Rotational Spectroscopy of N-Ethyl Maleimide and N-Ethyl Succinimide	33
Ultraviolet Photodissociation Dynamics of the 1-Methylallyl Radical	33
Equilibrium and Dynamical Characteristics of Hydrogen Bond Bifurcations in Water–Water and Water–Ammonia Dimers: A Path Integral Molecular Dynamics Study	33
Triplet States of Cyanostar and Its Anion Complexes	33
Diabatic Potential Energy Surfaces of SrH₂⁺ and Dynamics Studies of the Sr⁺(5s²S) + H₂ Reaction	32
Comparison of Machine Learning Approaches for Prediction of the Equivalent Alkane Carbon Number for Microemulsions Based on Molecular Properties	32
AtmoSpec–A Tool to Calculate Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds	31
Spectroscopic Manifestations of Indirect Vibrational State Mixing: Novel Anharmonic Effects on a Prereactive H Atom Transfer Surface	31
In Search of Entangled Singlet Pure Diradicals	31
Theoretical Study of Proton Tunneling in the Imidazole–Imidazolium Complex	31
Autobiography of Gustavo E. Scuseria	31
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	30
Entropic Effects on the Aqueous Microsolvation of Protonated Glycine and Protonated β-Alanine. Hybrid Density Functional Theory Born–Oppenheimer Molecular Dynamics Studies	30
Theoretical Study of Decomposition Kinetics and Thermochemistry of Bis(dimethylamino)silane—Formation of Methyleneimine and Silanimine Species	30
Automatic Potential Energy Surface Exploration by Accelerated Reactive Molecular Dynamics Simulations: From Pyrolysis to Oxidation Chemistry	30
High-Level Coupled-Cluster Study on Substituent Effects in H₂Activation by Low-Valent Aluminyl Anions	30
Carbon-Atom Exchange between [MC₂]⁺ (M = Os and Ir) and Methane: on the Thermodynamic and Dynamic Aspects	30
Anharmonic Assignment of the Water Octamer Spectrum in the OH Stretch Region	29
Photoelectron Spectroscopy and Density Functional Investigation of the Structural Evolution, Electronic, and Magnetic Properties of CrSi_n^–(n= 14–18) Clusters	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
Commutator Matrix in Phase Space Mapping Models for Nonadiabatic Quantum Dynamics	29
Importance of Noncovalent Interactions Involving Sulfur Atoms in Thiopeptide Antibiotics─Glycothiohexide α and Nocathiacin I	29
Kinetics and Product Branching in Dihydrogen Activation by Gaseous Manganese Monoxide Cations	29
Destructive Processing of Silicon Carbide Grains: Experimental Insights into the Formation of Interstellar Fullerenes and Carbon Nanotubes	29
Research at Predominately Undergraduate Institutions Published Recently in The Journal of Physical Chemistry A, B, and C	29
“On-the-Fly” Nonadiabatic Dynamics Simulation on the Ultrafast Photoisomerization of a Molecular Photoswitch Iminothioindoxyl: An RMS-CASPT2 Investigation	28
Dependence of Intramolecular Hydrogen Bond on Conformational Flexibility in Linear Aminoalcohols	28
Electronic and Vibrational Properties of Allene Carotenoids	28
Modeling and Characterization of Exciplexes in Photoredox CO₂Reduction: Insights from Quantum Chemistry and Fluorescence Spectroscopy	28
Correlation Consistent Basis Sets and Core Polarization Potentials for Al–Ar with ccECP Pseudopotentials	28
QuEmb: A Toolbox for Bootstrap Embedding Calculations of Molecular and Periodic Systems	28
Excited-State Aromaticity Reversals in Naphthalene and Anthracene	27
Multiconfigurational Excitonic Couplings in Homo- and Heterodimer Stacks of Azobenzene-Derived Dyes	27
Diabatic States of Molecules	27
Generalized Spin in the Variance-Based Wave Function Optimization Method within the Doubly Occupied Configuration Interaction Framework	27
Electronic Control of the Position of the Pb Atom on the Surface of B₈ Borozene in the PbB₈ Cluster	27
Probing Photoionization Dynamics in Acetylene with Angle-Resolved Attosecond Interferometry	26
Weakly Bound Complexes of γ-Butyrolactone with Water as Observed in Matrix Isolation FTIR and Theoretical Calculations	26
Versatile Femtosecond Laser Synchronization for Multiple-Timescale Transient Infrared Spectroscopy	26
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory	26
Excited-State Dynamics in 4-[4′(Dimethylamino)styryl]pyridine, a Photobase: Role of Photoinitiated Proton-Coupled Electron Transfer	25
Insights into the Active Catalyst Formation from Dinuclear Palladium Acetate in Pd-Catalyzed Coupling Reactions: A DFT Study	25
Phosphorescent Properties of Heteroleptic Ir(III) Complexes: Uncovering Their Emissive Species	25
Analytical Gradients for Electron-Attached and Ionized States for the Algebraic-Diagrammatic Construction Scheme for the Electron Propagator up to Third Order	25
Quasi-Free Electron-Mediated Radiation Sensitization by C5-Halopyrimidines	25
Semiclassical Approach to Computing Vibrationally Resolved Ionization Cross Sections for Molecular Nitrogen	25
Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection	25

Pd₈ Cluster: Too Small to Melt? A BOMD Study	25
Probing Intermolecular H-Bonding Interactions in Cyanuric Acid Networks: Quenching of the N K-Edge Sigma Resonances	25
Methods for Interpreting the Partitioning and Fate of Petroleum Hydrocarbons in a Sea Ice Environment	25
Benchmarking Density Functionals, Basis Sets, and Solvent Models in Predicting Thermodynamic Hydricities of Organic Hydrides	25
Ab Initio Potential Energy Surface for NaCl–H₂ with Correct Long-Range Behavior	24
Dynamics Calculations of the Flexibility and Vibrational Spectrum of the Linear Alkane C₁₄H₃₀, Based on Machine-Learned Potentials	24
HeH⁺ Collisions with H₂: Rotationally Inelastic Cross Sections and Rate Coefficients from Quantum Dynamics at Interstellar Temperatures	24
N-Carbazolyl π-Radical and Its Antiaromatic Nitrenium Ion: A Threshold Photoelectron Spectroscopic Study	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
Contribution of Methanesulfonic Acid to the Formation of Molecular Clusters in the Marine Atmosphere	23
Ab Initio Structure and Dynamics of Beryllium Monofluoride and Its Anion	22
Titanium Superoxide as a Carrier of a “Long-Lived” Superoxide Anion: An Ab Initio Investigation	22
Ab Initio Calculations of the Interaction Potential of the N₂O–N₂O Dimer: Strength of the Intermolecular Interactions and Physical Insights	22
Triplet Rydberg States of Aluminum Monofluoride	22
A Tribute to Vincenzo Barone	22
Computational Study on Radical-Mediated Thiol-Epoxy Reactions	22
Knowles Partitioning at the Multireference Level	22
Autobiography of Xueming Yang	22
Multiconfigurational Correlation at DFT + U Cost: On-Site Electron–Electron Interactions Yield a Block-Localized Configuration Interaction Hamiltonian	22
Tribute to Paul L. Houston	22
Stereochemical and Computational NMR Survey of 1,2,3-Triazoles: in Search of the Original Tauto-Conformers	22
Study on the Effect of the Electron Density-Characterized Groups on the Nitrogen Transformation during Coal Pyrolysis	21
Simple and General Unitarity Conserving Numerical Real-Time Propagators of the Time-Dependent Schrödinger Equation Based on Magnus Expansion	21
Computational Insights into Tunable Reversible Network Materials: Accelerated ReaxFF Kinetics of Furan-Maleimide Diels–Alder Reactions for Self-Healing and Recyclability	21
Utilizing Data-Driven Optimization to Automate the Parametrization of Kinetic Monte Carlo Models	21
Generalized Oscillator Strengths for the Valence Shell Excitations in Carbon Tetrachloride Studied by Fast Electron Impact	21
Machine Learning Models Capture Plasmon Dynamics in Ag Nanoparticles	21
Bonobo Optimizer: A New Tool Toward the Global Optimization of Small Atomic Clusters	21
Theoretical Study on the Coordination and Separation Capacity of Macrocyclic N-Donor Extractants for Am(III)/Eu(III)	21
Characterizing the Interactions of Dimethyl Sulfoxide with Water: A Rotational Spectroscopy Study	21
Deciphering the Structural and Electronic Properties of RuSi₃^–/0 Clusters: Insights from Anion Photoelectron Spectroscopy and Theoretical Analysis	21
Reaction Dynamics of NO⁺ with Water Clusters	21
Laser Spectroscopy of Helium Solvated Clusters of Methanol and Methanol–Water in the Symmetric Methyl Stretching Band	21
Peptide Bonds in the Interstellar Medium: Facile Catalytic Formation from Nitriles on Water–Ice Grains	21
Memorial Viewpoint for Nicholas A. Besley	21
Inorganic Crystal Structure Prototype Database Based on Unsupervised Learning of Local Atomic Environments	20
Formamidinium Halide Perovskite and Carbon Nitride Thin Films Enhance Photoreactivity under Visible Light Excitation	20
Resolving the Ambiguity of Thermal Reversion in a Nonconjugated Monocyclic Diene-Based Photoswitch for Rechargeable Solar Thermal Batteries	20
Thermal Reactions of NiAl₃O₆⁺ and Al₄O₆⁺ with Methane: Reactivity Enhancement by Doping	20
Relativistic Segmented Correlation Consistent Basis Sets for the 5p and 6p Elements	20
Cold Ion–Molecule Reactions in the Extreme Environment of a Coulomb Crystal	20
Contribution of Hyperconjugation and Inductive Effects to the Pseudo-anomeric Effect in 4-Substituted Methoxycyclohexanes	20
Revisiting the Role of Charge Transfer in the Emission Properties of Carborane–Fluorophore Systems: A TDDFT Investigation	20
Dual-Channel Imine-Amine Photoisomerization in a Benzoimidazole and Benzothiazole Coupled System: Photophysics and Applications	20
Influence of Amorphous Humic Acid Solids on the Phase Transition Behavior of Nitrate Aerosols	20
String Method with Swarms-of-Trajectories, Mean Drifts, Lag Time, and Committor	20
Unraveling the Aromatic Rule of Cyclic Superatomic Molecules in π-Conjugated Compounds	20
Ground State Energy Is Not Always Convex in the Number of Electrons	20
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Basis-Free Study of Confined Atoms and Molecules Based on a Neural Network Approach	19
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Many-Body Basis Set Amelioration Method for Incremental Full Configuration Interaction	19
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Experimental Confirmation of H₂O₂ Adsorption at the Water–Air Interface	19
Dissecting the Molecular Origin of g-Tensor Heterogeneity and Strain in Nitroxide Radicals in Water: Electron Paramagnetic Resonance Experiment versus Theory	19
Photoelectron Spectra of Small Gallium and Aluminum Radicals	19
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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	19
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An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy	19
Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory	19
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Heterogeneous Ice Nucleation in Model Crystalline Porous Organic Polymers: Influence of Pore Size on Immersion Freezing	18
Analytic Gradients for Density Fitting MP2 Using Natural Auxiliary Functions	18
Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods	18
Tuning Vibrational Lifetimes by Chemical Substitution and Impact on Plasmon-Assisted Catalysis	18
Protonated and Sodiated Cyclophosphamide Fragmentation Pathways Evaluation by Infrared Multiple Photon Dissociation Spectroscopy	18
Cooperativity between Intermolecular Hydrogen and Carbon Bonds in ZY···CH₃CN/CH₃NC···HX Trimers (ZY = H₂O, H₂S, HF, HCl, HBr, NH₃, and H₂	18
Spectroscopic Detection of Cyano-Cyclopentadiene Ions as Dissociation Products upon Ionization of Aniline	18
Ultrafast Excited State Dynamics of Spatially Confined Organic Molecules	18
Theoretical Study of the Activation Reaction of a Zr⁺/P-Based Frustrated Lewis Pair with Carbon Dioxide	18
Superatom Molecular Orbitals of Endohedral C₈₂	18
Ozonolysis of 2-Methyl-2-pentenal: New Insights from Master Equation Modeling	18

Autobiography of Michael R. Berman: A Program Manager’s Journey	18
Analogy of C–Pt and C–O Chemical Bonding in the Diatomic CPt and CO	18
Two Algorithms for Excited-State Quantum Solvers: Theory and Application to EOM-UCCSD	18
Structural and Vibrational Properties of Amino Acids from Composite Schemes and Double-Hybrid DFT: Hydrogen Bonding in Serine as a Test Case	18
OH(²Π) + C₂H₄ Reaction: A Combined Crossed Molecular Beam and Theoretical Study	18
Improving Machine Learned Force Fields for Complex Fluids through Enhanced Sampling: A Liquid Crystal Case Study	18
Proximity-Induced Fluorescence Quenching in Rhodamine Systems In Vacuo: Effect of Charges and Aromatic Moieties	18
Ethane Molecular Energy Relaxation in High-Pressure Rare Gases	18
Vibrational Mode-Specific Dynamics of the OH + C₂H₆ Reaction	18
Tetrahedral Al₂₀O₃₀ Cage: A Superchalcogen Atom	18
Analysis of the Evolution of the MoxR ATPases	18
Dissociation and Isomerization Following Ionization of Ethylene: Insights from Nonadiabatic Dynamics Simulations	18
Naphthalimide–Carbazole Compact Electron Donor–Acceptor Dyads: Effect of Molecular Geometry and Electron-Donating Capacity on the Spin-Orbit Charge Transfer Intersystem Crossing	18
From Electronic Structure to Ion Transport: Photoelectron Spectroscopy and Molecular Dynamics Simulations Reveal the Role of Anions in Lithium Battery Electrolytes	18
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	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
Unveiling the Reduction Mechanism of Pu(IV) by Acetaldoxime	18
Quantum Wave Packet Study of the H + Br₂ → HBr + Br Reaction on a New Ab Initio Potential Energy Surface	17
Evaluating Halogen-Bond Strength as a Function of Molecular Structure Using Nuclear Magnetic Resonance Spectroscopy and Computational Analysis	17
Multi-d-Occupancy as an Alternative Definition for the Double d-Shell Effect	17
Development and Implementation of Atomically Anisotropic First-Principles Force Fields: A Benzene Case Study	17
Quantum State-Dependent Fragmentation Dynamics of D₂S Molecules Following Excitation at Wavelengths ∼ 129.1 and ∼ 139.1 nm	17
Ultrafast Photoisomerization of N-(2-Methoxybenzylidene)aniline: Nonadiabatic Surface-Hopping Study	17
Experimental and Theoretical Study of Oxolan-3-one Thermal Decomposition	17
Reaction Rates of OH Radicals with CH₃OCF₂CHFCF₃ and CHF₂CF₂OCH₂CF₂CHF₂: Measurements and Estimation Using Neura	17
Atmospheric Chemistry of CH₃OCF₂CHF₂	17
Quantification of Key Peroxy and Hydroperoxide Intermediates in the Low-Temperature Oxidation of Dimethyl Ether	17
Prediction of the Infrared Absorbance Intensities and Frequencies of Hydrocarbons: A Message Passing Neural Network Approach	17
Ring-Polymer Molecular Dynamics Calculations of Thermal Rate Coefficients and Branching Ratios for the Interstellar H₃⁺ + CO → H₂ + HCO⁺/HOC⁺ Rea	17
Binding of SO₃ to Group 4 Transition Metal Oxide Nanoclusters	17
Quantum Chemical Investigation of Perchloric Acid Decomposition Releasing Oxygen	17
Low Energy Positron Scattering by F and F₂	17
Theoretical Study on the Mechanism of the Hydrogenation of Azo (N═N) Bonds to Amines Catalyzed by Manganese	17
Iron Kβ X-ray Emission Spectroscopy: The Origin of Spectral Features from Atomic to Molecular Systems Using Multi-configurational Calculations	17
Structures and Energetics of E₂H₃⁺ (E = As, Sb, and Bi) Cations	17
Toward a Stochastic Complete Active Space Second-Order Perturbation Theory	17
Quantum Chemical Investigation of the Cold Water Dimer Spectrum in the First OH-Stretching Overtone Region Provides a New Interpretation	17
Early Steps in the O₂ Scavenger Process in the Aqueous Phase: Hydrazine vs DEHA	17
Origin of Stereoselectivity in a Mechanochemical Reaction of Diphenylfulvene and Maleimide	16
Isotope Effect on the Few-Femtosecond Relaxation Dynamics of the Ethylene Cation	16
Acetone–Water Interactions in Crystalline and Amorphous Ice Environments	16
Superstrong Chemical Bonding of Noble Gases with Oxidoboron (BO⁺) and Sulfidoboron (BS⁺)	16
Anomalously Efficient Dehydrogenation of NH₃ on Ir₄⁺ and Ir₅⁺	16
Single-Pulsed SERS with Density-Based Clustering Analysis	16
Neutral Cyclic Nitreones: Electronic Structure Analysis Reveals an Unorthodox Perspective of Several Zwitterionic Heterocyclic Species	16
Anion-Activated Bases and Nucleophiles Characterized by Photoelectron Spectroscopy	16
Hydrogen-Bonding-Assisted Substituent Engineering for Modulating Magnetic Spin Couplings and Switching in m-Phenylene Nitroxide Diradicals	16
Geometric and Electronic Properties of P Atom-Doped Al Nanoclusters: Alkaline-like Superatom of P@Al₁₂	16
Mechanistic Insights into the Excited-State Intramolecular Proton Transfer (ESIPT) Process of 2-(2-Aminophenyl)naphthalene	16
Effects of Static Electric Fields on the Excitations of Silver Nanowire Dimers	16
Transfer Learning Approach to Multitarget Temperature-Dependent Reaction Rate Prediction	16
Excited-State Properties of Some Thermally Activated Delayed Fluorescence Emitters: Quest for an Accurate and Reliable Computational Method	16
A Class of Promising Merocyanine-Functionalized Cd₃₃Se₃₃ Quantum Dots with Strong Fluorescence Emission in Tetrahydrofuran and Acetonitrile	16
Direct Frequency Comb Cavity Ring-Down Spectroscopy Using Vernier Filtering	16
Construction of Highly Accurate Machine Learning Potential Energy Surfaces for Excited-State Dynamics Simulations Based on Low-Level Data Sets	16
Theoretical Study on the Formation and Decomposition Mechanisms of Coelenterazine Dioxetanone	16
Designing Benzodithiophene-Based Small Molecule Donors for Organic Solar Cells by Regulation of Halogenation Effects	16
Correction to “CH₃O Radical Binding on Hexagonal Water Ice and Amorphous Solid Water”	16
Isotope Effect and Heavy–Light–Heavy Reactivity Oscillation in the Cl + CHD₃/CHT₃ Reaction	16
Stability Trends in disubstituted Cobaltocenium Based on the Analysis of the Machine Learning Models	16
Tautomerization of H⁺KPGG: Entropic Consequences of Strong Hydrogen-Bond Networks in Peptides	16
Decentralized Metal–Metal Bonding in the AuNi(CO)₄^– Anion Described Equally Well with Dative Bonding as with Electron-Sharing Bonding	16
Kelvin Probe Method to Evaluate Polarization Properties of Liquids	16
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
CB₁₁S₃⁺: A Triangular Boron-Based Cluster with One Planar Tetracoordinate Carbon at Its Edge	16
Effects of Methyl Side Chains on the Microsolvation Structure of Protonated Tripeptides	16
Excited-State N Atoms Transform Aromatic Hydrocarbons into N-Heterocycles in Low-Temperature Plasmas	16
Transforming Two-Dimensional Carbon Allotropes into Three-Dimensional Ones through Topological Mapping: The Case of Biphenylene Carbon (Graphenylene)	16
Kinetic Energy-Broadened Spatial Map Imaging for Recovering Dynamical Information	16
Temperature-Controlled Dual-Beam Optical Trap for Single Particle Studies of Organic Aerosol	16
Elastic Electron Scattering by Diborane(6) and Diborane(4) Molecules	16
Activation, Dehydrogenation, and Carbon–Carbon Coupling of Methane by Iridium Cations Studied by Infrared Multiple Photon Dissociation Spectroscopy and Density Functional Theory	15
Hydration and Hydrogen Bond Order of Octadecanoic Acid and Octadecanol Films on Water at 21 and 1 °C	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
Product Detection of the CH(X²Π) Radical Reaction with Cyclopentadiene: A Novel Route to Benzene	15
Photochemistry of 1-Phenyl-1-diazopropane and Its Diazirine Isomer: A CASSCF and MS-CASPT2 Study	15
Theoretical Appraisal of Cyclopropenone: Aggregation and Complexes with Water	15
Atmospheric Chemistry of N-Methylmethanimine (CH₃N═CH₂): A Theoretical and Experimental Study	15
Complex-Variable Equation-of-Motion Coupled-Cluster Singles and Doubles Theory with the Resolution-of-the-Identity Approximation	15
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	15
Exploring the Bonding Nature of Iron(IV)-Oxo Species through Valence Bond Calculations and Electron Density 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
Assessing Aromaticity in Ions: Evaluating Induced Ring Current and UV–Vis Spectrum-Based Criteria	15
Molecular Dynamics Study of Cured ED-20 Epoxy Resin for Predicting the Glass Transition Temperature and Relationship with Structure Features	15
Addressing Anharmonic Effects with Density-Fitted Multicomponent Density Functional Theory	15
Photoelectron Spectroscopy of Fulvenallenyl and Fluorine-Substituted Fulvenallenyl Anions	15
Electronic and Vibrational Manifold of Tetracyanoethylene–Chloronaphthalene Charge Transfer Complex in Solution: Insights from TD-DFT and Ab Initio Molecular Dynamics	15
Energy Transfer and Restructuring in Amorphous Solid Water upon Consecutive Irradiation	15
Potential Energy Surfaces Sampled in Cremer–Pople Coordinates and Represented by Common Force Field Functionals for Small Cyclic Molecules	15
Revision and Analysis of the Formation Constants of Rare Earth Diketonates	15
Sensitization of Nd³⁺ Luminescence by Simultaneous Two-Photon Excitation through a Coordinating Polymethinic Antenna	15
Assessing Permutationally Invariant Polynomial and Symmetric Gradient Domain Machine Learning Potential Energy Surfaces for H₃O₂^–	15
Catching the π-Stacks: Prediction of Aggregate Structures of Porphyrin	15
On The Existence of Nonunique Equilibrium States	15