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 2022-08-01 to 2026-08-01.)

Article	Citations
Theoretical Investigation of the Laser-Induced Ionization–Fragmentation Dynamics of H₂ Associated with Ionization Timings	474
Mechanism and Selectivity of Iron-Catalyzed [4+2] Cycloadditions of Unactivated Dienes: A Computational Study	215
Structural and Chemical Bonding Properties of AuS₂H^0/–: A Photoelectron Velocity-Map Imaging Spectroscopic and Theoretical Study	94
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	86
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	78
A Tale of Two Tails: Rotational Spectroscopy of N-Ethyl Maleimide and N-Ethyl Succinimide	71
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	69
Attosecond Rescattering of Laser-Assisted Electron–Proton Collision in Coulomb Potential	66
Ro-Vibrational Spectrum of Vanadium Monoxide (VO) at 10 μm	63
In Search of Entangled Singlet Pure Diradicals	58
Theoretical Study on Photocatalytic CO₂ Reduction to Formate by a Ruthenium CNC Pincer Complex	57
Basis-Free Study of Confined Atoms and Molecules Based on a Neural Network Approach	55
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Correction to “Atmospheric Chemistry of CH₃OCF₂CHF₂”	47
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Utilizing Data-Driven Optimization to Automate the Parametrization of Kinetic Monte Carlo Models	47
Computational Study on Radical-Mediated Thiol-Epoxy Reactions	47

Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory	46
Outer Valence Photoionization and Autoionization of Formaldehyde	46
Versatile Femtosecond Laser Synchronization for Multiple-Timescale Transient Infrared Spectroscopy	45
Theoretical Study on the Coordination and Separation Capacity of Macrocyclic N-Donor Extractants for Am(III)/Eu(III)	43
How Does Microsolvation of Protonated Methanol Clusters by Aprotic Molecules Converge to Solvation in Solutions?: Infrared Spectroscopy of H ⁺ (Metha	43
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	42
Autobiography of Gustavo E. Scuseria	42
Triplet States of Cyanostar and Its Anion Complexes	41
Ab Initio Potential Energy Surface for NaCl–H₂ with Correct Long-Range Behavior	41
Kinetics and Product Branching in Dihydrogen Activation by Gaseous Manganese Monoxide Cations	41
A Tribute to Vincenzo Barone	39
Tribute to Paul L. Houston	39
Stereochemical and Computational NMR Survey of 1,2,3-Triazoles: in Search of the Original Tauto-Conformers	38
Semiclassical Approach to Computing Vibrationally Resolved Ionization Cross Sections for Molecular Nitrogen	37
Titanium Superoxide as a Carrier of a “Long-Lived” Superoxide Anion: An Ab Initio Investigation	37
Anharmonic Assignment of the Water Octamer Spectrum in the OH Stretch Region	37
Analytical Gradients for Electron-Attached and Ionized States for the Algebraic-Diagrammatic Construction Scheme for the Electron Propagator up to Third Order	37
Study on the Effect of the Electron Density-Characterized Groups on the Nitrogen Transformation during Coal Pyrolysis	37
Autobiography of Xueming Yang	37
Accurate Evaluation of Dispersion Energies at Coupled Cluster Level to Understand the Substituent Effects in Am(III) and Eu(III) Complexes	34
Benchmarking Density Functionals, Basis Sets, and Solvent Models in Predicting Thermodynamic Hydricities of Organic Hydrides	34
Excited-State Aromaticity Reversals in Naphthalene and Anthracene	34
AllenDigger, a Tool for Spatial Expression Data Visualization, Spatial Heterogeneity Delineation, and Single-Cell Registration Based on the Allen Brain Atlas	34
Research at Predominately Undergraduate Institutions Published Recently in The Journal of Physical Chemistry A, B, and C	33
Global and Full-Dimensional Potential Energy Surfaces of the N₂ + O₂ Reaction for Hyperthermal Collisions	33
Diabatic Potential Energy Surfaces of SrH₂⁺ and Dynamics Studies of the Sr⁺(5s²S) + H₂ Reaction	33
“On-the-Fly” Nonadiabatic Dynamics Simulation on the Ultrafast Photoisomerization of a Molecular Photoswitch Iminothioindoxyl: An RMS-CASPT2 Investigation	33
Photoelectron Spectra of Small Gallium and Aluminum Radicals	32
Ultraviolet Photodissociation Dynamics of the 1-Methylallyl Radical	32
The UV Photodissociation Spectrum of FeOH ⁺ : Electronic Insight into the Simplest Iron Hydroxide Complexes	31
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	31
Study of the Energy Crossing Between Excited States Affected by the Electronegativity of Substituents for Three 4-Azido-1,8-naphthalimide Derivatives	31
Many-Body Basis Set Amelioration Method for Incremental Full Configuration Interaction	31
A Multireference Picture of Electronic Excited States in Vanadyl and Copper Tetraphenyl Porphyrin Molecular Qubits	31
Ab Initio Structure and Dynamics of Beryllium Monofluoride and Its Anion	31
Viewpoints on the 37th Meeting of the International Symposium on Free Radicals	31
Phosphorescent Properties of Heteroleptic Ir(III) Complexes: Uncovering Their Emissive Species	30
Automatic Potential Energy Surface Exploration by Accelerated Reactive Molecular Dynamics Simulations: From Pyrolysis to Oxidation Chemistry	30
Laser Spectroscopy of Helium Solvated Clusters of Methanol and Methanol–Water in the Symmetric Methyl Stretching Band	30
Excited-State Dynamics in 4-[4′(Dimethylamino)styryl]pyridine, a Photobase: Role of Photoinitiated Proton-Coupled Electron Transfer	30
Multiconfigurational Correlation at DFT + U Cost: On-Site Electron–Electron Interactions Yield a Block-Localized Configuration Interaction Hamiltonian	30
Insights into the Active Catalyst Formation from Dinuclear Palladium Acetate in Pd-Catalyzed Coupling Reactions: A DFT Study	30
Simple and General Unitarity Conserving Numerical Real-Time Propagators of the Time-Dependent Schrödinger Equation Based on Magnus Expansion	30
Crossed-Beams and Theoretical Studies of the Multichannel Reaction O( ³ P) + 1,2-Butadiene (Methylallene): Product Branching Fractions and Role of In	29
Bonobo Optimizer: A New Tool Toward the Global Optimization of Small Atomic Clusters	29
Gas-Phase Circular Dichroism Spectroscopy Using Randomized Circularly Polarized Laser Pulses	29
Theoretical Study of Cu Carbenoids in C–H Activation Reactions: The Interplay between Metal Back-Donation and Electrophilicity of the Carbon	29
Theoretical Prediction of the Magnetic Blocking Temperature of Dysprosium-Based Metallofullerene Single-Molecule Magnets	29
Probing Intermolecular H-Bonding Interactions in Cyanuric Acid Networks: Quenching of the N K-Edge Sigma Resonances	29
Resolving the Ambiguity of Thermal Reversion in a Nonconjugated Monocyclic Diene-Based Photoswitch for Rechargeable Solar Thermal Batteries	29

AtmoSpec–A Tool to Calculate Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds	28
Hydration of 3-Methyl-1,2,3-butanetricarboxylic Acid Evidenced by Matrix-Isolation Infrared Spectroscopy	28
Ab Initio Calculations of the Interaction Potential of the N₂O–N₂O Dimer: Strength of the Intermolecular Interactions and Physical Insights	28
Knowles Partitioning at the Multireference Level	28
Two-Level Theory of Second-Order Nonlinear X-ray Response beyond the Electric-Dipole Approximation	27
Characterizing the Interactions of Dimethyl Sulfoxide with Water: A Rotational Spectroscopy Study	27
On the Interplay between Nuclear–Nuclear Repulsion and the Electronic Components of the Reaction Force	26
Comparison of Machine Learning Approaches for Prediction of the Equivalent Alkane Carbon Number for Microemulsions Based on Molecular Properties	26
Microsolvation-Driven Hours-Long Spectral Dynamics in Phenoxazine Dyes	26
On the Performance of QTP Functionals Applied to Second-Order Response Properties II: Dynamic Polarizability and Long-Range C ₆ Coefficients	25
Weakly Bound Complexes of γ-Butyrolactone with Water as Observed in Matrix Isolation FTIR and Theoretical Calculations	25
Dynamics Calculations of the Flexibility and Vibrational Spectrum of the Linear Alkane C₁₄H₃₀, Based on Machine-Learned Potentials	25
An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy	25
Machine Learning Models Capture Plasmon Dynamics in Ag Nanoparticles	25
Theoretical Exploration of Electronic and Second-Order Nonlinear Optical Properties of Superalkali-(Superhalogen Endohedral) Fullerene Complexes: Ta@Si ₁₆	25
Contribution of Hyperconjugation and Inductive Effects to the Pseudo -anomeric Effect in 4-Substituted Methoxycyclohexanes	25
Atmospheric Chemistry of (E)- and (Z)-CF₃CF₂CH═CHCF₂CF₃ (HFO-153-10mczz): Kinetics and Mechanisms of the Reactions with Cl Atoms, OH Radicals,	25
Scaling Up Magnetic Nanobead Synthesis with Improved Stability for Biomedical Applications	25
Optical and Magnetic Induced Properties of the Multiple Helicene-Fused Porphyrins: A DFT Study	25
High-Level Coupled-Cluster Study on Substituent Effects in H₂Activation by Low-Valent Aluminyl Anions	25
Mass-Selected Infrared Photodissociation Spectroscopic and Theoretical Insights into Nitrobenzene Dimer Anion Tagged by Argon	24
Carbon-Atom Exchange between [MC₂]⁺ (M = Os and Ir) and Methane: on the Thermodynamic and Dynamic Aspects	24
Probing Photoionization Dynamics in Acetylene with Angle-Resolved Attosecond Interferometry	24
Mechanism and Chemoselectivity of Small Molecule (CO ₂ , ^t	24
Dissecting the Molecular Origin of g-Tensor Heterogeneity and Strain in Nitroxide Radicals in Water: Electron Paramagnetic Resonance Experiment versus Theory	24
Electronic Control of the Position of the Pb Atom on the Surface of B₈ Borozene in the PbB₈ Cluster	24
Thermal Reactions of NiAl₃O₆⁺ and Al₄O₆⁺ with Methane: Reactivity Enhancement by Doping	24
Deciphering the Structural and Electronic Properties of RuSi₃^–/0 Clusters: Insights from Anion Photoelectron Spectroscopy and Theoretical Analysis	24
Spectroscopic Investigation of van der Waals Interactions in the Mg-Kr Diatomic System and Its Cations: Mg⁺-Kr and Mg²⁺-Kr	24
Triplet Rydberg States of Aluminum Monofluoride	24
Multiconfigurational Excitonic Couplings in Homo- and Heterodimer Stacks of Azobenzene-Derived Dyes	24
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Electronic and Infrared Spectra of HC _{2 n} O ⁺	24
Correlation Consistent Basis Sets and Core Polarization Potentials for Al–Ar with ccECP Pseudopotentials	23
Peptide Bonds in the Interstellar Medium: Facile Catalytic Formation from Nitriles on Water–Ice Grains	23
Computational Insights into Tunable Reversible Network Materials: Accelerated ReaxFF Kinetics of Furan-Maleimide Diels–Alder Reactions for Self-Healing and Recyclability	23
Dual-Channel Imine-Amine Photoisomerization in a Benzoimidazole and Benzothiazole Coupled System: Photophysics and Applications	23
Unraveling the Aromatic Rule of Cyclic Superatomic Molecules in π-Conjugated Compounds	23
Experimental Confirmation of H₂O₂ Adsorption at the Water–Air Interface	23
Mechanistic Insights into Curvature and Coordination-Governed Site-Selectivity in the Multistep Diels–Alder Functionalization and Polymerization of Borospherene B ₄₀	23
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	23
Generalized Spin in the Variance-Based Wave Function Optimization Method within the Doubly Occupied Configuration Interaction Framework	23
Donor Engineering and Solid-State Confinement Enable Switchable RTP and TADF in Saccharin-Based Emitters	23
Entropic Effects on the Aqueous Microsolvation of Protonated Glycine and Protonated β-Alanine. Hybrid Density Functional Theory Born–Oppenheimer Molecular Dynamics Studies	23
Pd₈ Cluster: Too Small to Melt? A BOMD Study	23
Benchmark Equilibrium Structures of Nucleobase Tautomers Validated Against Experimental Rotational Constants	23
Contribution of Methanesulfonic Acid to the Formation of Molecular Clusters in the Marine Atmosphere	23
Tetrahedral Al₂₀O₃₀ Cage: A Superchalcogen Atom	22
QuEmb: A Toolbox for Bootstrap Embedding Calculations of Molecular and Periodic Systems	22
Cu(II) Stability and UV-Induced Electron Transfer in a Metal–Organic Hybrid: An EPR, DFT, and Crystallographic Characterization of Copper-Doped Zinc Creatininium Sulfate	22
Cold Ion–Molecule Reactions in the Extreme Environment of a Coulomb Crystal	22
Single-Atom Doped Fullerene (MN₄–C₅₄) as Bifunctional Catalysts for the Oxygen Reduction and Oxygen Evolution Reactions	22
Influence of Amorphous Humic Acid Solids on the Phase Transition Behavior of Nitrate Aerosols	22
Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory	22
Importance of Noncovalent Interactions Involving Sulfur Atoms in Thiopeptide Antibiotics─Glycothiohexide α and Nocathiacin I	22
Ground State Energy Is Not Always Convex in the Number of Electrons	22
N-Carbazolyl π-Radical and Its Antiaromatic Nitrenium Ion: A Threshold Photoelectron Spectroscopic Study	22
Dependence of Intramolecular Hydrogen Bond on Conformational Flexibility in Linear Aminoalcohols	22
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Analogy of C–Pt and C–O Chemical Bonding in the Diatomic CPt and CO	21
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On The Existence of Nonunique Equilibrium States	21
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Autobiography of Michael R. Berman: A Program Manager’s Journey	21
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Tuning Vibrational Lifetimes by Chemical Substitution and Impact on Plasmon-Assisted Catalysis	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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Assessing Aromaticity in Ions: Evaluating Induced Ring Current and UV–Vis Spectrum-Based Criteria	21
Protonated and Sodiated Cyclophosphamide Fragmentation Pathways Evaluation by Infrared Multiple Photon Dissociation Spectroscopy	20
Structures and Energetics of E₂H₃⁺ (E = As, Sb, and Bi) Cations	20
Heterogeneous Ice Nucleation in Model Crystalline Porous Organic Polymers: Influence of Pore Size on Immersion Freezing	20
Ab Initio Study of Photodissociation and Isomerization Pathways on the Singlet and Triplet Manifolds of 1-Nitropropene	20

Early Steps in the O₂ Scavenger Process in the Aqueous Phase: Hydrazine vs DEHA	20
An Infrared Spectroscopic Investigation of Nitric Oxide Binding on Isolated Cobalt Cluster Cations	20
Isotope Effect and Heavy–Light–Heavy Reactivity Oscillation in the Cl + CHD₃/CHT₃ Reaction	20
Quantification of Key Peroxy and Hydroperoxide Intermediates in the Low-Temperature Oxidation of Dimethyl Ether	20
Geometric and Electronic Properties of P Atom-Doped Al Nanoclusters: Alkaline-like Superatom of P@Al₁₂	20
Triazolide Complexes of Sodium and Potassium in the Gas Phase	20
Assessing Permutationally Invariant Polynomial and Symmetric Gradient Domain Machine Learning Potential Energy Surfaces for H₃O₂^–	20
Stability Trends in disubstituted Cobaltocenium Based on the Analysis of the Machine Learning Models	20
Ethane Molecular Energy Relaxation in High-Pressure Rare Gases	20
Theoretical Study on the Formation and Decomposition Mechanisms of Coelenterazine Dioxetanone	20
Potential Energy Surfaces Sampled in Cremer–Pople Coordinates and Represented by Common Force Field Functionals for Small Cyclic Molecules	20
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	20
Theoretical Study of the Activation Reaction of a Zr⁺/P-Based Frustrated Lewis Pair with Carbon Dioxide	20
Correction to “CH₃O Radical Binding on Hexagonal Water Ice and Amorphous Solid Water”	20
Direct Frequency Comb Cavity Ring-Down Spectroscopy Using Vernier Filtering	19
Photoelectron Spectroscopy of Fulvenallenyl and Fluorine-Substituted Fulvenallenyl Anions	19
Contact Freezing of Water Droplets by Crystalline Organic Acids	19
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<	19
Quantum State-Dependent Fragmentation Dynamics of D₂S Molecules Following Excitation at Wavelengths ∼ 129.1 and ∼ 139.1 nm	19
Reaction Rates of OH Radicals with CH₃OCF₂CHFCF₃ and CHF₂CF₂OCH₂CF₂CHF₂: Measurements and Estimation Using Neura	19
Coordination of Deprotonated Ferrous Heme with CO and O₂ in the Gas Phase: Influence of Spin-Orbit Splitting and Charge	19
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Dynamics of the NO ₃ ^– ···NO ⁺ Ion Pair in Thin Water Films on Soli	19
Addressing Anharmonic Effects with Density-Fitted Multicomponent Density Functional Theory	19
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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	19
A Class of Promising Merocyanine-Functionalized Cd₃₃Se₃₃ Quantum Dots with Strong Fluorescence Emission in Tetrahydrofuran and Acetonitrile	19
Isotope Effect on the Few-Femtosecond Relaxation Dynamics of the Ethylene Cation	19
Kinetic Energy-Broadened Spatial Map Imaging for Recovering Dynamical Information	18
Diprotonation-Induced Dicationic Effects Governing Structural Saddling and π-Electron Delocalization in Tetra( meso -aryl) Porphyrins	18
RETRACTED: Free Energy Differences in Nonequilibrium Thermodynamic Processes	18
Exploring the Bonding Nature of Iron(IV)-Oxo Species through Valence Bond Calculations and Electron Density Analysis	18
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Neutral Cyclic Nitreones: Electronic Structure Analysis Reveals an Unorthodox Perspective of Several Zwitterionic Heterocyclic Species	18
Low-Temperature Collisions of O^– Anions with CH₄ and C₂H₂: Reaction Rate Coefficients and Product Branching Fractions	18
Theoretical Study on the Mechanism of the Hydrogenation of Azo (N═N) Bonds to Amines Catalyzed by Manganese	18
Kelvin Probe Method to Evaluate Polarization Properties of Liquids	18
Ozonolysis of 2-Methyl-2-pentenal: New Insights from Master Equation Modeling	18
Two-Dimensional Intrinsic Ferromagnetic Fe ₃ SSe ₄ with Coexisting Half-Metallic and Quantum Anoma	18
Highly Accurate Expectation Values Using High-Order Relativistic Coupled Cluster Theory	18
Exploring the Coexistence of Spin States in [Fe(tpy-Ph)₂]²⁺ Complexes on Au(111) Using DFT Calculations	18
Binding of SO₃ to Group 4 Transition Metal Oxide Nanoclusters	18
Development and Implementation of Atomically Anisotropic First-Principles Force Fields: A Benzene Case Study	18
Thermodynamics of the van der Waals Dimers of O₂, N₂ and the Heterodimer (N₂)(O₂) and Their Presence in Earth’s Atmosphere	18
Unveiling the Reduction Mechanism of Pu(IV) by Acetaldoxime	18
Sudden Vector Projection-Driven Stability Prediction in Cyclobutane Nitric Ester Isomers	18
Analytic Gradients for Density Fitting MP2 Using Natural Auxiliary Functions	18
Theoretical Appraisal of Cyclopropenone: Aggregation and Complexes with Water	18
Cooperativity between Intermolecular Hydrogen and Carbon Bonds in ZY···CH₃CN/CH₃NC···HX Trimers (ZY = H₂O, H₂S, HF, HCl, HBr, NH₃, and H₂	17
Radical Stereochemistry: Accounting for Diastereomers in Kinetic Mechanism Development	17
Improving Machine Learned Force Fields for Complex Fluids through Enhanced Sampling: A Liquid Crystal Case Study	17
Designing Benzodithiophene-Based Small Molecule Donors for Organic Solar Cells by Regulation of Halogenation Effects	17
Thermal Decomposition of Sulfur Mustard: Pyrolysis Experiments in the Presence of Radical Scavengers, Single Pulse Shock Tube Experiments, and Kinetic Modeling	17
A Computational Exploration of Exohedrally Transition Metal Doped Si₉^4– Superatom Based Magnetic MSi₉M′ Clusters (M, M′ = Sc(II) to Cu(II))	17
Hydrogen-Bonding-Assisted Substituent Engineering for Modulating Magnetic Spin Couplings and Switching in m-Phenylene Nitroxide Diradicals	17
Mechanistic Insights into Acid Generation from Nonionic Photoacid Generators for Extreme Ultraviolet and Electron Beam Lithography	17
Experimental and Theoretical Study of Oxolan-3-one Thermal Decomposition	17
CB₁₁S₃⁺: A Triangular Boron-Based Cluster with One Planar Tetracoordinate Carbon at Its Edge	17
Revision and Analysis of the Formation Constants of Rare Earth Diketonates	17
Vibrational Mode-Specific Dynamics of the OH + C₂H₆ Reaction	17
Photochemistry of 1-Phenyl-1-diazopropane and Its Diazirine Isomer: A CASSCF and MS-CASPT2 Study	17
Dissociation and Isomerization Following Ionization of Ethylene: Insights from Nonadiabatic Dynamics Simulations	17
Anion-Activated Bases and Nucleophiles Characterized by Photoelectron Spectroscopy	17
Energy Transfer and Restructuring in Amorphous Solid Water upon Consecutive Irradiation	17
Mechanistic Insights into the Reaction between Mg and TiCl ₄ from First-Principles Molecular Dynamics Simulations	17
Low Energy Positron Scattering by F and F₂	17
Vibrational Signatures of Unrealized Phosphorus Suboxide Intermediates in White Phosphorus Oxidation Reactions	17
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Prediction of the Infrared Absorbance Intensities and Frequencies of Hydrocarbons: A Message Passing Neural Network Approach	17
Effects of Methyl Side Chains on the Microsolvation Structure of Protonated Tripeptides	17
Tautomerization of H⁺KPGG: Entropic Consequences of Strong Hydrogen-Bond Networks in Peptides	17
Superstrong Chemical Bonding of Noble Gases with Oxidoboron (BO⁺) and Sulfidoboron (BS⁺)	17
Transforming Two-Dimensional Carbon Allotropes into Three-Dimensional Ones through Topological Mapping: The Case of Biphenylene Carbon (Graphenylene)	17
Analytic Computation of Vibrational Circular Dichroism Spectra Using Configuration Interaction Methods	17
Simplifying the Chemical Design of Nonfused-Ring Electron Acceptors─Lessons Learned from Thienothiophene and Benzodithiophene Cores	17
The Cu L-edge XPS Spectrum of Copper Phthalocyanine: Quantitative Ab Initio Analysis Including Spin–Orbit Coupling and Löwdin Nonorthogonal Determinant Overlaps	16
Formation of Water Networks on Anionic Perylene	16
Superatom Molecular Orbitals of Endohedral C₈₂	16
Experimental and Computational Investigation of Benzofuran Decomposition Kinetics	16
Two Algorithms for Excited-State Quantum Solvers: Theory and Application to EOM-UCCSD	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	16
Bridging Hydrocarbon Thermodynamics and Electron-Density Isosurfaces with Explainable Machine Learning	16
Activation, Dehydrogenation, and Carbon–Carbon Coupling of Methane by Iridium Cations Studied by Infrared Multiple Photon Dissociation Spectroscopy and Density Functional Theory	16
The Semiexperimental Approach at Work: Equilibrium Structure of Radical Species	16
Comprehensive DFTB Parametrization and Its Utilization as a Preoptimizer for Investigating Au-Nanostructures + H₂O Systems	16
Elastic Electron Scattering by Diborane(6) and Diborane(4) Molecules	16
Proximity-Induced Fluorescence Quenching in Rhodamine Systems In Vacuo: Effect of Charges and Aromatic Moieties	16
Iron Kβ X-ray Emission Spectroscopy: The Origin of Spectral Features from Atomic to Molecular Systems Using Multi-configurational Calculations	16
Thermodynamic Properties of Gaseous Selenium Species of Atmospheric Interest	16
Automatic Molecule Fragmentation for Density Matrix Embedding Theory	16
Quantum Chemical Investigation of the Cold Water Dimer Spectrum in the First OH-Stretching Overtone Region Provides a New Interpretation	16
Complex-Variable Equation-of-Motion Coupled-Cluster Singles and Doubles Theory with the Resolution-of-the-Identity Approximation	16
Benchmarking Structures and UV–Vis Spectra of Iron Complexes Against Experimental Data	16
Origin of Stereoselectivity in a Mechanochemical Reaction of Diphenylfulvene and Maleimide	16