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 2022-06-01 to 2026-06-01.)

Article	Citations
Theoretical Investigation of the Laser-Induced Ionization–Fragmentation Dynamics of H₂ Associated with Ionization Timings	418
Mechanism and Selectivity of Iron-Catalyzed [4+2] Cycloadditions of Unactivated Dienes: A Computational Study	196
Structural and Chemical Bonding Properties of AuS₂H^0/–: A Photoelectron Velocity-Map Imaging Spectroscopic and Theoretical Study	84
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	79
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	66
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	64
A Tale of Two Tails: Rotational Spectroscopy of N-Ethyl Maleimide and N-Ethyl Succinimide	64
Relativistic Segmented Correlation Consistent Basis Sets for the 5p and 6p Elements	62
Attosecond Rescattering of Laser-Assisted Electron–Proton Collision in Coulomb Potential	61
Ro-Vibrational Spectrum of Vanadium Monoxide (VO) at 10 μm	58
In Search of Entangled Singlet Pure Diradicals	56
N-Carbazolyl π-Radical and Its Antiaromatic Nitrenium Ion: A Threshold Photoelectron Spectroscopic Study	54
Formamidinium Halide Perovskite and Carbon Nitride Thin Films Enhance Photoreactivity under Visible Light Excitation	53
Basis-Free Study of Confined Atoms and Molecules Based on a Neural Network Approach	52
Theoretical Study on Photocatalytic CO₂ Reduction to Formate by a Ruthenium CNC Pincer Complex	52
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Multiconfigurational Excitonic Couplings in Homo- and Heterodimer Stacks of Azobenzene-Derived Dyes	42
Computational Study on Radical-Mediated Thiol-Epoxy Reactions	42
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Utilizing Data-Driven Optimization to Automate the Parametrization of Kinetic Monte Carlo Models	41
Experimental Confirmation of H₂O₂ Adsorption at the Water–Air Interface	41
Correction to “Atmospheric Chemistry of CH₃OCF₂CHF₂”	41
Outer Valence Photoionization and Autoionization of Formaldehyde	40
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory	40
Versatile Femtosecond Laser Synchronization for Multiple-Timescale Transient Infrared Spectroscopy	40
High-Level Coupled-Cluster Study on Substituent Effects in H₂Activation by Low-Valent Aluminyl Anions	39
How Does Microsolvation of Protonated Methanol Clusters by Aprotic Molecules Converge to Solvation in Solutions?: Infrared Spectroscopy of H ⁺ (Metha	39
Unraveling the Aromatic Rule of Cyclic Superatomic Molecules in π-Conjugated Compounds	39
Mechanism and Chemoselectivity of Small Molecule (CO ₂ , ^t	37
The 235–360 GHz Rotational Spectrum of 1-Oxaspiro[2.5]octa-4,7-dien-6-one─Analysis of the Ground Vibrational State and Its 10 Lowest-Energy Vibrationally Excited States	37
Theoretical Study on the Coordination and Separation Capacity of Macrocyclic N-Donor Extractants for Am(III)/Eu(III)	37
Carbon-Atom Exchange between [MC₂]⁺ (M = Os and Ir) and Methane: on the Thermodynamic and Dynamic Aspects	36
Autobiography of Gustavo E. Scuseria	36
Kinetics and Product Branching in Dihydrogen Activation by Gaseous Manganese Monoxide Cations	35
Triplet States of Cyanostar and Its Anion Complexes	35
Ab Initio Potential Energy Surface for NaCl–H₂ with Correct Long-Range Behavior	35
Tribute to Paul L. Houston	34
A Tribute to Vincenzo Barone	34
Titanium Superoxide as a Carrier of a “Long-Lived” Superoxide Anion: An Ab Initio Investigation	33
Triplet Rydberg States of Aluminum Monofluoride	33
Autobiography of Xueming Yang	33
Stereochemical and Computational NMR Survey of 1,2,3-Triazoles: in Search of the Original Tauto-Conformers	33
Semiclassical Approach to Computing Vibrationally Resolved Ionization Cross Sections for Molecular Nitrogen	32
Study on the Effect of the Electron Density-Characterized Groups on the Nitrogen Transformation during Coal Pyrolysis	32
Analytical Gradients for Electron-Attached and Ionized States for the Algebraic-Diagrammatic Construction Scheme for the Electron Propagator up to Third Order	32
Entropic Effects on the Aqueous Microsolvation of Protonated Glycine and Protonated β-Alanine. Hybrid Density Functional Theory Born–Oppenheimer Molecular Dynamics Studies	31
Optical and Magnetic Induced Properties of the Multiple Helicene-Fused Porphyrins: A DFT Study	31
Thermal Reactions of NiAl₃O₆⁺ and Al₄O₆⁺ with Methane: Reactivity Enhancement by Doping	31
Benchmarking Density Functionals, Basis Sets, and Solvent Models in Predicting Thermodynamic Hydricities of Organic Hydrides	30
Anharmonic Assignment of the Water Octamer Spectrum in the OH Stretch Region	30
AllenDigger, a Tool for Spatial Expression Data Visualization, Spatial Heterogeneity Delineation, and Single-Cell Registration Based on the Allen Brain Atlas	30
Generalized Spin in the Variance-Based Wave Function Optimization Method within the Doubly Occupied Configuration Interaction Framework	29
Global and Full-Dimensional Potential Energy Surfaces of the N₂ + O₂ Reaction for Hyperthermal Collisions	29
Accurate Evaluation of Dispersion Energies at Coupled Cluster Level to Understand the Substituent Effects in Am(III) and Eu(III) Complexes	29
“On-the-Fly” Nonadiabatic Dynamics Simulation on the Ultrafast Photoisomerization of a Molecular Photoswitch Iminothioindoxyl: An RMS-CASPT2 Investigation	29
Excited-State Aromaticity Reversals in Naphthalene and Anthracene	29
Weakly Bound Complexes of γ-Butyrolactone with Water as Observed in Matrix Isolation FTIR and Theoretical Calculations	29
Two-Level Theory of Second-Order Nonlinear X-ray Response beyond the Electric-Dipole Approximation	28
Destructive Processing of Silicon Carbide Grains: Experimental Insights into the Formation of Interstellar Fullerenes and Carbon Nanotubes	28
Ultraviolet Photodissociation Dynamics of the 1-Methylallyl Radical	28
Deciphering the Structural and Electronic Properties of RuSi₃^–/0 Clusters: Insights from Anion Photoelectron Spectroscopy and Theoretical Analysis	28
Pd₈ Cluster: Too Small to Melt? A BOMD Study	28
Photoelectron Spectra of Small Gallium and Aluminum Radicals	28
Benchmark Equilibrium Structures of Nucleobase Tautomers Validated Against Experimental Rotational Constants	28
Research at Predominately Undergraduate Institutions Published Recently in The Journal of Physical Chemistry A, B, and C	28

Diabatic Potential Energy Surfaces of SrH₂⁺ and Dynamics Studies of the Sr⁺(5s²S) + H₂ Reaction	28
Peptide Bonds in the Interstellar Medium: Facile Catalytic Formation from Nitriles on Water–Ice Grains	27
Mass-Selected Infrared Photodissociation Spectroscopic and Theoretical Insights into Nitrobenzene Dimer Anion Tagged by Argon	27
Many-Body Basis Set Amelioration Method for Incremental Full Configuration Interaction	27
Comparison of Machine Learning Approaches for Prediction of the Equivalent Alkane Carbon Number for Microemulsions Based on Molecular Properties	27
Multiconfigurational Correlation at DFT + U Cost: On-Site Electron–Electron Interactions Yield a Block-Localized Configuration Interaction Hamiltonian	27
A Multireference Picture of Electronic Excited States in Vanadyl and Copper Tetraphenyl Porphyrin Molecular Qubits	27
Viewpoints on the 37th Meeting of the International Symposium on Free Radicals	27
Atmospheric Chemistry of (E)- and (Z)-CF₃CF₂CH═CHCF₂CF₃ (HFO-153-10mczz): Kinetics and Mechanisms of the Reactions with Cl Atoms, OH Radicals,	27
Excited-State Dynamics in 4-[4′(Dimethylamino)styryl]pyridine, a Photobase: Role of Photoinitiated Proton-Coupled Electron Transfer	26
Insights into the Active Catalyst Formation from Dinuclear Palladium Acetate in Pd-Catalyzed Coupling Reactions: A DFT Study	26
Simple and General Unitarity Conserving Numerical Real-Time Propagators of the Time-Dependent Schrödinger Equation Based on Magnus Expansion	26
Importance of Noncovalent Interactions Involving Sulfur Atoms in Thiopeptide Antibiotics─Glycothiohexide α and Nocathiacin I	26
Contribution of Hyperconjugation and Inductive Effects to the Pseudo -anomeric Effect in 4-Substituted Methoxycyclohexanes	26
Probing Intermolecular H-Bonding Interactions in Cyanuric Acid Networks: Quenching of the N K-Edge Sigma Resonances	25
Theoretical Prediction of the Magnetic Blocking Temperature of Dysprosium-Based Metallofullerene Single-Molecule Magnets	25
Bonobo Optimizer: A New Tool Toward the Global Optimization of Small Atomic Clusters	25
Phosphorescent Properties of Heteroleptic Ir(III) Complexes: Uncovering Their Emissive Species	25
Contribution of Methanesulfonic Acid to the Formation of Molecular Clusters in the Marine Atmosphere	25
Resolving the Ambiguity of Thermal Reversion in a Nonconjugated Monocyclic Diene-Based Photoswitch for Rechargeable Solar Thermal Batteries	25
Gas-Phase Circular Dichroism Spectroscopy Using Randomized Circularly Polarized Laser Pulses	25
Crossed-Beams and Theoretical Studies of the Multichannel Reaction O( ³ P) + 1,2-Butadiene (Methylallene): Product Branching Fractions and Role of In	25
Influence of Amorphous Humic Acid Solids on the Phase Transition Behavior of Nitrate Aerosols	25
Equilibrium and Dynamical Characteristics of Hydrogen Bond Bifurcations in Water–Water and Water–Ammonia Dimers: A Path Integral Molecular Dynamics Study	25
Dual-Channel Imine-Amine Photoisomerization in a Benzoimidazole and Benzothiazole Coupled System: Photophysics and Applications	24
Theoretical Study of Cu Carbenoids in C–H Activation Reactions: The Interplay between Metal Back-Donation and Electrophilicity of the Carbon	24
Revisiting the Role of Charge Transfer in the Emission Properties of Carborane–Fluorophore Systems: A TDDFT Investigation	24
Spectroscopic Investigation of van der Waals Interactions in the Mg-Kr Diatomic System and Its Cations: Mg⁺-Kr and Mg²⁺-Kr	24
AtmoSpec–A Tool to Calculate Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds	24
Ab Initio Calculations of the Interaction Potential of the N₂O–N₂O Dimer: Strength of the Intermolecular Interactions and Physical Insights	24
Hydration of 3-Methyl-1,2,3-butanetricarboxylic Acid Evidenced by Matrix-Isolation Infrared Spectroscopy	23
Dynamics Calculations of the Flexibility and Vibrational Spectrum of the Linear Alkane C₁₄H₃₀, Based on Machine-Learned Potentials	23
Single-Atom Doped Fullerene (MN₄–C₅₄) as Bifunctional Catalysts for the Oxygen Reduction and Oxygen Evolution Reactions	23
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	23
Characterizing the Interactions of Dimethyl Sulfoxide with Water: A Rotational Spectroscopy Study	23
Knowles Partitioning at the Multireference Level	23
Donor Engineering and Solid-State Confinement Enable Switchable RTP and TADF in Saccharin-Based Emitters	23
Scaling Up Magnetic Nanobead Synthesis with Improved Stability for Biomedical Applications	23
Correlation Consistent Basis Sets and Core Polarization Potentials for Al–Ar with ccECP Pseudopotentials	23
An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy	23
Ab Initio Structure and Dynamics of Beryllium Monofluoride and Its Anion	23
QuEmb: A Toolbox for Bootstrap Embedding Calculations of Molecular and Periodic Systems	22
The UV Photodissociation Spectrum of FeOH ⁺ : Electronic Insight into the Simplest Iron Hydroxide Complexes	22
Dissecting the Molecular Origin of g-Tensor Heterogeneity and Strain in Nitroxide Radicals in Water: Electron Paramagnetic Resonance Experiment versus Theory	22
Cold Ion–Molecule Reactions in the Extreme Environment of a Coulomb Crystal	22
Dependence of Intramolecular Hydrogen Bond on Conformational Flexibility in Linear Aminoalcohols	22
Study of the Energy Crossing Between Excited States Affected by the Electronegativity of Substituents for Three 4-Azido-1,8-naphthalimide Derivatives	22
Automatic Potential Energy Surface Exploration by Accelerated Reactive Molecular Dynamics Simulations: From Pyrolysis to Oxidation Chemistry	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
Electronic Control of the Position of the Pb Atom on the Surface of B₈ Borozene in the PbB₈ Cluster	22
Probing Photoionization Dynamics in Acetylene with Angle-Resolved Attosecond Interferometry	22
Ground State Energy Is Not Always Convex in the Number of Electrons	22
Computational Insights into Tunable Reversible Network Materials: Accelerated ReaxFF Kinetics of Furan-Maleimide Diels–Alder Reactions for Self-Healing and Recyclability	22
Laser Spectroscopy of Helium Solvated Clusters of Methanol and Methanol–Water in the Symmetric Methyl Stretching Band	22
Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory	21
Inorganic Crystal Structure Prototype Database Based on Unsupervised Learning of Local Atomic Environments	21
On the Performance of QTP Functionals Applied to Second-Order Response Properties II: Dynamic Polarizability and Long-Range C ₆ Coefficients	21
Autobiography of Michael R. Berman: A Program Manager’s Journey	21
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On the Interplay between Nuclear–Nuclear Repulsion and the Electronic Components of the Reaction Force	21
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	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
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Microsolvation-Driven Hours-Long Spectral Dynamics in Phenoxazine Dyes	21
Machine Learning Models Capture Plasmon Dynamics in Ag Nanoparticles	21
Tetrahedral Al₂₀O₃₀ Cage: A Superchalcogen Atom	21
Theoretical Exploration of Electronic and Second-Order Nonlinear Optical Properties of Superalkali-(Superhalogen Endohedral) Fullerene Complexes: Ta@Si ₁₆	21
On The Existence of Nonunique Equilibrium States	21
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Tuning Vibrational Lifetimes by Chemical Substitution and Impact on Plasmon-Assisted Catalysis	21
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Heterogeneous Ice Nucleation in Model Crystalline Porous Organic Polymers: Influence of Pore Size on Immersion Freezing	20
Toward a Stochastic Complete Active Space Second-Order Perturbation Theory	20
Comparison of Theoretical Methods for Predicting Tunneling Rates: The Alanine + Hydrogen Atom Reactions at Low Temperatures	20
Geometric and Electronic Properties of P Atom-Doped Al Nanoclusters: Alkaline-like Superatom of P@Al₁₂	20
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Proximity-Induced Fluorescence Quenching in Rhodamine Systems In Vacuo: Effect of Charges and Aromatic Moieties	20
Basis Set Effect on Linear Response Density Functional Theory Calculations on Periodic Systems	20
Triazolide Complexes of Sodium and Potassium in the Gas Phase	20
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Assessing Aromaticity in Ions: Evaluating Induced Ring Current and UV–Vis Spectrum-Based Criteria	20
Potential Energy Surfaces Sampled in Cremer–Pople Coordinates and Represented by Common Force Field Functionals for Small Cyclic Molecules	20
Ab Initio Study of Photodissociation and Isomerization Pathways on the Singlet and Triplet Manifolds of 1-Nitropropene	20
Formation of Water Networks on Anionic Perylene	20
Assessing Permutationally Invariant Polynomial and Symmetric Gradient Domain Machine Learning Potential Energy Surfaces for H₃O₂^–	19
Correction to “CH₃O Radical Binding on Hexagonal Water Ice and Amorphous Solid Water”	19
Ethane Molecular Energy Relaxation in High-Pressure Rare Gases	19
Stability Trends in disubstituted Cobaltocenium Based on the Analysis of the Machine Learning Models	19
Quantum Chemical Investigation of the Cold Water Dimer Spectrum in the First OH-Stretching Overtone Region Provides a New Interpretation	19
Origin of Stereoselectivity in a Mechanochemical Reaction of Diphenylfulvene and Maleimide	19
Theoretical Study of the Activation Reaction of a Zr⁺/P-Based Frustrated Lewis Pair with Carbon Dioxide	19
Isotope Effect and Heavy–Light–Heavy Reactivity Oscillation in the Cl + CHD₃/CHT₃ Reaction	19
Protonated and Sodiated Cyclophosphamide Fragmentation Pathways Evaluation by Infrared Multiple Photon Dissociation Spectroscopy	19
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	19
An Infrared Spectroscopic Investigation of Nitric Oxide Binding on Isolated Cobalt Cluster Cations	19
Structures and Energetics of E₂H₃⁺ (E = As, Sb, and Bi) Cations	19
Anomalously Efficient Dehydrogenation of NH₃ on Ir₄⁺ and Ir₅⁺	19
Quantification of Key Peroxy and Hydroperoxide Intermediates in the Low-Temperature Oxidation of Dimethyl Ether	19
Early Steps in the O₂ Scavenger Process in the Aqueous Phase: Hydrazine vs DEHA	19
Photoelectron Spectroscopy of Fulvenallenyl and Fluorine-Substituted Fulvenallenyl Anions	18
Contact Freezing of Water Droplets by Crystalline Organic Acids	18
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Quantum State-Dependent Fragmentation Dynamics of D₂S Molecules Following Excitation at Wavelengths ∼ 129.1 and ∼ 139.1 nm	18
Transfer Learning Approach to Multitarget Temperature-Dependent Reaction Rate Prediction	18
Reaction Rates of OH Radicals with CH₃OCF₂CHFCF₃ and CHF₂CF₂OCH₂CF₂CHF₂: Measurements and Estimation Using Neura	18
Direct Frequency Comb Cavity Ring-Down Spectroscopy Using Vernier Filtering	18
Isotope Effect on the Few-Femtosecond Relaxation Dynamics of the Ethylene Cation	18
Decentralized Metal–Metal Bonding in the AuNi(CO)₄^– Anion Described Equally Well with Dative Bonding as with Electron-Sharing Bonding	18
Dynamics of the NO ₃ ^– ···NO ⁺ Ion Pair in Thin Water Films on Soli	18
Theoretical Study on the Formation and Decomposition Mechanisms of Coelenterazine Dioxetanone	18
Coordination of Deprotonated Ferrous Heme with CO and O₂ in the Gas Phase: Influence of Spin-Orbit Splitting and Charge	18
Construction of Highly Accurate Machine Learning Potential Energy Surfaces for Excited-State Dynamics Simulations Based on Low-Level Data Sets	18
Addressing Anharmonic Effects with Density-Fitted Multicomponent Density Functional Theory	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
A Class of Promising Merocyanine-Functionalized Cd₃₃Se₃₃ Quantum Dots with Strong Fluorescence Emission in Tetrahydrofuran and Acetonitrile	18
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The Semiexperimental Approach at Work: Equilibrium Structure of Radical Species	18
Halogen Bonds under Electric Field with Quantum Accuracy and Relativistic Basis Sets	18
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Exploring the Bonding Nature of Iron(IV)-Oxo Species through Valence Bond Calculations and Electron Density Analysis	17
Sudden Vector Projection-Driven Stability Prediction in Cyclobutane Nitric Ester Isomers	17
Computational Prediction of One-Electron Oxidation Potentials for Cytosine and Uracil Epigenetic Derivatives	17
Neutral Cyclic Nitreones: Electronic Structure Analysis Reveals an Unorthodox Perspective of Several Zwitterionic Heterocyclic Species	17
RETRACTED: Free Energy Differences in Nonequilibrium Thermodynamic Processes	17
Ozonolysis of 2-Methyl-2-pentenal: New Insights from Master Equation Modeling	17
Analysis of the Evolution of the MoxR ATPases	17
Highly Accurate Expectation Values Using High-Order Relativistic Coupled Cluster Theory	17
Molecular Insights into Hydrolysis, Alcoholysis, Ammonolysis, and Acidolysis of Polyamide 6	17
Analytic Gradients for Density Fitting MP2 Using Natural Auxiliary Functions	17
Unveiling the Reduction Mechanism of Pu(IV) by Acetaldoxime	17
Two-Dimensional Intrinsic Ferromagnetic Fe ₃ SSe ₄ with Coexisting Half-Metallic and Quantum Anoma	17
Encumbering the Copper(I)-Diimine Coordination Sphere with a Benzyl Group: Impact on the Stability and Photoredox Properties	17
Effects of Static Electric Fields on the Excitations of Silver Nanowire Dimers	17
The Cu L-edge XPS Spectrum of Copper Phthalocyanine: Quantitative Ab Initio Analysis Including Spin–Orbit Coupling and Löwdin Nonorthogonal Determinant Overlaps	17
Vibrational Signatures of Unrealized Phosphorus Suboxide Intermediates in White Phosphorus Oxidation Reactions	16
Charge and Solvent Effects on the Redox Behavior of Vanadyl Salen–Crown Complexes	16
Cooperativity between Intermolecular Hydrogen and Carbon Bonds in ZY···CH₃CN/CH₃NC···HX Trimers (ZY = H₂O, H₂S, HF, HCl, HBr, NH₃, and H₂	16
Binding of SO₃ to Group 4 Transition Metal Oxide Nanoclusters	16
Low-Temperature Collisions of O^– Anions with CH₄ and C₂H₂: Reaction Rate Coefficients and Product Branching Fractions	16
Improving Machine Learned Force Fields for Complex Fluids through Enhanced Sampling: A Liquid Crystal Case Study	16
Development and Implementation of Atomically Anisotropic First-Principles Force Fields: A Benzene Case Study	16
Simplifying the Chemical Design of Nonfused-Ring Electron Acceptors─Lessons Learned from Thienothiophene and Benzodithiophene Cores	16
Bridging Hydrocarbon Thermodynamics and Electron-Density Isosurfaces with Explainable Machine Learning	16
Multi- d -Occupancy as an Alternative Definition for the Double d -Shell Effect	16
Low Energy Positron Scattering by F and F₂	16
Thermodynamic Properties of Gaseous Selenium Species of Atmospheric Interest	16
Theoretical Study on the Mechanism of the Hydrogenation of Azo (N═N) Bonds to Amines Catalyzed by Manganese	16
Exploring the Coexistence of Spin States in [Fe(tpy-Ph)₂]²⁺ Complexes on Au(111) Using DFT Calculations	16
From Electronic Structure to Ion Transport: Photoelectron Spectroscopy and Molecular Dynamics Simulations Reveal the Role of Anions in Lithium Battery Electrolytes	16
Catching the π-Stacks: Prediction of Aggregate Structures of Porphyrin	16
Theoretical Appraisal of Cyclopropenone: Aggregation and Complexes with Water	16
Kelvin Probe Method to Evaluate Polarization Properties of Liquids	16
Diprotonation-Induced Dicationic Effects Governing Structural Saddling and π-Electron Delocalization in Tetra( meso -aryl) Porphyrins	16
Experimental and Theoretical Study of Oxolan-3-one Thermal Decomposition	16
OH(²Π) + C₂H₄ Reaction: A Combined Crossed Molecular Beam and Theoretical Study	16
Revision and Analysis of the Formation Constants of Rare Earth Diketonates	16
Kinetic Energy-Broadened Spatial Map Imaging for Recovering Dynamical Information	16
Automatic Molecule Fragmentation for Density Matrix Embedding Theory	16
Thermodynamics of the van der Waals Dimers of O₂, N₂ and the Heterodimer (N₂)(O₂) and Their Presence in Earth’s Atmosphere	16
SLI-GNN: A Self-Learning-Input Graph Neural Network for Predicting Crystal and Molecular Properties	16
Effect of Hydrogen Bonding on Ultrafast Intersystem Crossing in 7-Diethylaminothiocoumarin	16
Mechanistic Insights into the Reaction between Mg and TiCl ₄ from First-Principles Molecular Dynamics Simulations	16
Superatom Molecular Orbitals of Endohedral C₈₂	15
Mechanistic Insights into the Excited-State Intramolecular Proton Transfer (ESIPT) Process of 2-(2-Aminophenyl)naphthalene	15
Thermal Decomposition of Sulfur Mustard: Pyrolysis Experiments in the Presence of Radical Scavengers, Single Pulse Shock Tube Experiments, and Kinetic Modeling	15
Effects of Methyl Side Chains on the Microsolvation Structure of Protonated Tripeptides	15
Photochemistry of 1-Phenyl-1-diazopropane and Its Diazirine Isomer: A CASSCF and MS-CASPT2 Study	15
Superstrong Chemical Bonding of Noble Gases with Oxidoboron (BO⁺) and Sulfidoboron (BS⁺)	15