OOIR: Observatory of International Research

Papers

(The median citation count of Journal of Physical Chemistry A is 2. 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 2021-06-01 to 2025-06-01.)

Article	Citations
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Global and Full-Dimensional Potential Energy Surfaces of the N₂ + O₂ Reaction for Hyperthermal Collisions	87
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Atmospheric Chemistry of (E)- and (Z)-CF₃CF₂CH═CHCF₂CF₃ (HFO-153-10mczz): Kinetics and Mechanisms of the Reactions with Cl Atoms, OH Radicals,	46
Resolving the Ambiguity of Thermal Reversion in a Nonconjugated Monocyclic Diene-Based Photoswitch for Rechargeable Solar Thermal Batteries	44
Hydration of 3-Methyl-1,2,3-butanetricarboxylic Acid Evidenced by Matrix-Isolation Infrared Spectroscopy	43
Attosecond Rescattering of Laser-Assisted Electron–Proton Collision in Coulomb Potential	41
Issue Editorial Masthead	41
Mass-Selected Infrared Photodissociation Spectroscopic and Theoretical Insights into Nitrobenzene Dimer Anion Tagged by Argon	40
Mechanism and Selectivity of Iron-Catalyzed [4+2] Cycloadditions of Unactivated Dienes: A Computational Study	39
Kinetic Stability of Pentazole	38
Issue Editorial Masthead	38
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Scaling Up Magnetic Nanobead Synthesis with Improved Stability for Biomedical Applications	36
Study of the Energy Crossing Between Excited States Affected by the Electronegativity of Substituents for Three 4-Azido-1,8-naphthalimide Derivatives	36
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	36
Microsolvation-Driven Hours-Long Spectral Dynamics in Phenoxazine Dyes	35
N-Carbazolyl π-Radical and Its Antiaromatic Nitrenium Ion: A Threshold Photoelectron Spectroscopic Study	35
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	35

AllenDigger, a Tool for Spatial Expression Data Visualization, Spatial Heterogeneity Delineation, and Single-Cell Registration Based on the Allen Brain Atlas	35
Effect of Intersystem Crossings on the Kinetics of Thermal Ion–Molecule Reactions: Ti⁺ + O₂, CO₂, and N₂O	33
Generation of Highly Vibrationally Excited CO in Sequential Photodissociation of Iron Carbonyl Complexes	32
Outer Valence Photoionization and Autoionization of Formaldehyde	32
Structural and Chemical Bonding Properties of AuS₂H^0/–: A Photoelectron Velocity-Map Imaging Spectroscopic and Theoretical Study	32
Ro-Vibrational Spectrum of Vanadium Monoxide (VO) at 10 μm	32
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	30
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	30
Electronic Control of the Position of the Pb Atom on the Surface of B₈ Borozene in the PbB₈ Cluster	30
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	30
Imaging the Mode-Specificity in Cl + CH₃D(v₁-I, v₁-II, v₄ = 1; \|jK⟩ = \|10⟩) → CH₂D(4₁) + HCl(v)	30
Weakly Bound Complex Formation between HCN and CH₃Cl: A Matrix-Isolation and Computational Study	29
Correction to “Atmospheric Chemistry of CH₃OCF₂CHF₂”	29
Formamidinium Halide Perovskite and Carbon Nitride Thin Films Enhance Photoreactivity under Visible Light Excitation	29
Benchmark Ab Initio Characterization of the Abstraction and Substitution Pathways of the Cl + CH₃CN Reaction	29
Ultraviolet Photodissociation Dynamics of the 1-Methylallyl Radical	29
Construction of the Largest Metal-Centered Double-Ring Tubular Boron Clusters Based on Actinide Metal Doping	29
Accurate Evaluation of Dispersion Energies at Coupled Cluster Level to Understand the Substituent Effects in Am(III) and Eu(III) Complexes	28
A Tale of Two Tails: Rotational Spectroscopy of N-Ethyl Maleimide and N-Ethyl Succinimide	28
AtmoSpec–A Tool to Calculate Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds	28
Diabatic Potential Energy Surfaces of SrH₂⁺ and Dynamics Studies of the Sr⁺(5s²S) + H₂ Reaction	28
Triplet States of Cyanostar and Its Anion Complexes	28
Comparison of Machine Learning Approaches for Prediction of the Equivalent Alkane Carbon Number for Microemulsions Based on Molecular Properties	28
Determining Factor of the Quantum Yield of the Cyclization Reaction via Triplet States for Dye-Attached Diarylethene	28
Dissecting the Molecular Origin of g-Tensor Heterogeneity and Strain in Nitroxide Radicals in Water: Electron Paramagnetic Resonance Experiment versus Theory	28
Equilibrium and Dynamical Characteristics of Hydrogen Bond Bifurcations in Water–Water and Water–Ammonia Dimers: A Path Integral Molecular Dynamics Study	28
Theoretical Study of Proton Tunneling in the Imidazole–Imidazolium Complex	28
Spectroscopic Manifestations of Indirect Vibrational State Mixing: Novel Anharmonic Effects on a Prereactive H Atom Transfer Surface	28
Theoretical Study of Decomposition Kinetics and Thermochemistry of Bis(dimethylamino)silane—Formation of Methyleneimine and Silanimine Species	27
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	27
Autobiography of Gustavo E. Scuseria	27
Automatic Potential Energy Surface Exploration by Accelerated Reactive Molecular Dynamics Simulations: From Pyrolysis to Oxidation Chemistry	27
Contribution of Hyperconjugation and Inductive Effects to the Pseudo-anomeric Effect in 4-Substituted Methoxycyclohexanes	27
In Search of Entangled Singlet Pure Diradicals	27
High-Level Coupled-Cluster Study on Substituent Effects in H₂Activation by Low-Valent Aluminyl Anions	27
Cold Ion–Molecule Reactions in the Extreme Environment of a Coulomb Crystal	26
Entropic Effects on the Aqueous Microsolvation of Protonated Glycine and Protonated β-Alanine. Hybrid Density Functional Theory Born–Oppenheimer Molecular Dynamics Studies	26
Probing Photoionization Dynamics in Acetylene with Angle-Resolved Attosecond Interferometry	26
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	26
Carbon-Atom Exchange between [MC₂]⁺ (M = Os and Ir) and Methane: on the Thermodynamic and Dynamic Aspects	26
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory	25
Modeling and Characterization of Exciplexes in Photoredox CO₂Reduction: Insights from Quantum Chemistry and Fluorescence Spectroscopy	25
Analytical Gradients for Electron-Attached and Ionized States for the Algebraic-Diagrammatic Construction Scheme for the Electron Propagator up to Third Order	25
Research at Predominately Undergraduate Institutions Published Recently in The Journal of Physical Chemistry A, B, and C	25
Pd₈ Cluster: Too Small to Melt? A BOMD Study	25
Insights into the Active Catalyst Formation from Dinuclear Palladium Acetate in Pd-Catalyzed Coupling Reactions: A DFT Study	25
Probing Intermolecular H-Bonding Interactions in Cyanuric Acid Networks: Quenching of the N K-Edge Sigma Resonances	25
Issue Publication Information	25
Quasi-Free Electron-Mediated Radiation Sensitization by C5-Halopyrimidines	25
Semiclassical Approach to Computing Vibrationally Resolved Ionization Cross Sections for Molecular Nitrogen	25

Excited-State Dynamics in 4-[4′(Dimethylamino)styryl]pyridine, a Photobase: Role of Photoinitiated Proton-Coupled Electron Transfer	25
Many-Body Basis Set Amelioration Method for Incremental Full Configuration Interaction	24
Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection	24
Importance of Noncovalent Interactions Involving Sulfur Atoms in Thiopeptide Antibiotics─Glycothiohexide α and Nocathiacin I	24
Unraveling the Aromatic Rule of Cyclic Superatomic Molecules in π-Conjugated Compounds	24
Correlation Consistent Basis Sets and Core Polarization Potentials for Al–Ar with ccECP Pseudopotentials	24
Methods for Interpreting the Partitioning and Fate of Petroleum Hydrocarbons in a Sea Ice Environment	24
Phosphorescent Properties of Heteroleptic Ir(III) Complexes: Uncovering Their Emissive Species	24
Dependence of Intramolecular Hydrogen Bond on Conformational Flexibility in Linear Aminoalcohols	23
Periodoannulenes: A Generalized Annulene-within-an-Annulene Paradigm for Combined σ and π Ring Currents	23
Benchmarking Density Functionals, Basis Sets, and Solvent Models in Predicting Thermodynamic Hydricities of Organic Hydrides	23
Dynamics Calculations of the Flexibility and Vibrational Spectrum of the Linear Alkane C₁₄H₃₀, Based on Machine-Learned Potentials	22
Destructive Processing of Silicon Carbide Grains: Experimental Insights into the Formation of Interstellar Fullerenes and Carbon Nanotubes	22
Autobiography of Xueming Yang	22
Ab Initio Structure and Dynamics of Beryllium Monofluoride and Its Anion	22
MULTIMODE Calculations of Vibrational Spectroscopy and 1d Interconformer Tunneling Dynamics in Glycine Using a Full-Dimensional Potential Energy Surface	22
Ground State Energy Is Not Always Convex in the Number of Electrons	22
Relativistic Segmented Correlation Consistent Basis Sets for the 5p and 6p Elements	22
Anharmonic Assignment of the Water Octamer Spectrum in the OH Stretch Region	22
Ab Initio Potential Energy Surface for NaCl–H₂ with Correct Long-Range Behavior	22
HeH⁺ Collisions with H₂: Rotationally Inelastic Cross Sections and Rate Coefficients from Quantum Dynamics at Interstellar Temperatures	22
Knowles Partitioning at the Multireference Level	22
A Tribute to Vincenzo Barone	21
Theoretical Study on the Coordination and Separation Capacity of Macrocyclic N-Donor Extractants for Am(III)/Eu(III)	21
Weakly Bound Complexes of γ-Butyrolactone with Water as Observed in Matrix Isolation FTIR and Theoretical Calculations	21
Peptide Bonds in the Interstellar Medium: Facile Catalytic Formation from Nitriles on Water–Ice Grains	21
Computational Study on Radical-Mediated Thiol-Epoxy Reactions	21
Ab Initio Calculations of the Interaction Potential of the N₂O–N₂O Dimer: Strength of the Intermolecular Interactions and Physical Insights	21
Characterizing the Interactions of Dimethyl Sulfoxide with Water: A Rotational Spectroscopy Study	21
Tribute to Paul L. Houston	21
Stereochemical and Computational NMR Survey of 1,2,3-Triazoles: in Search of the Original Tauto-Conformers	21
Bonobo Optimizer: A New Tool Toward the Global Optimization of Small Atomic Clusters	20
Machine Learning Models Capture Plasmon Dynamics in Ag Nanoparticles	20
Triplet Rydberg States of Aluminum Monofluoride	20
Memorial Viewpoint for Nicholas A. Besley	20
Revisiting the Role of Charge Transfer in the Emission Properties of Carborane–Fluorophore Systems: A TDDFT Investigation	20
4n + 2 = 6n? A Geometrical Approach to Aromaticity?	20
Single-Atom Doped Fullerene (MN₄–C₅₄) as Bifunctional Catalysts for the Oxygen Reduction and Oxygen Evolution Reactions	20
Excited-State Aromaticity Reversals in Naphthalene and Anthracene	20
An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy	20
Multiconfigurational Correlation at DFT + U Cost: On-Site Electron–Electron Interactions Yield a Block-Localized Configuration Interaction Hamiltonian	20
Substituent Effects on Electride Characteristics of Mg₂(η⁵-C₅H₅)₂: A Theoretical Study	20
Generalized Spin in the Variance-Based Wave Function Optimization Method within the Doubly Occupied Configuration Interaction Framework	20
Contribution of Methanesulfonic Acid to the Formation of Molecular Clusters in the Marine Atmosphere	20
Thermal Reactions of NiAl₃O₆⁺ and Al₄O₆⁺ with Methane: Reactivity Enhancement by Doping	20
Diabatic States of Molecules	20
Titanium Superoxide as a Carrier of a “Long-Lived” Superoxide Anion: An Ab Initio Investigation	20
Generalized Oscillator Strengths for the Valence Shell Excitations in Carbon Tetrachloride Studied by Fast Electron Impact	20
Reaction Dynamics of NO⁺ with Water Clusters	20
Inorganic Crystal Structure Prototype Database Based on Unsupervised Learning of Local Atomic Environments	20
Study on the Effect of the Electron Density-Characterized Groups on the Nitrogen Transformation during Coal Pyrolysis	19
String Method with Swarms-of-Trajectories, Mean Drifts, Lag Time, and Committor	19
Utilizing Data-Driven Optimization to Automate the Parametrization of Kinetic Monte Carlo Models	19
Versatile Femtosecond Laser Synchronization for Multiple-Timescale Transient Infrared Spectroscopy	19
Electronic and Vibrational Properties of Allene Carotenoids	19
Computational Insights into Tunable Reversible Network Materials: Accelerated ReaxFF Kinetics of Furan-Maleimide Diels–Alder Reactions for Self-Healing and Recyclability	19
Photoelectron Spectroscopy and Density Functional Investigation of the Structural Evolution, Electronic, and Magnetic Properties of CrSi_n^–(n= 14–18) Clusters	19
Simple and General Unitarity Conserving Numerical Real-Time Propagators of the Time-Dependent Schrödinger Equation Based on Magnus Expansion	19
Efficient Quantum-Chemical Calculations of Acid Dissociation Constants from Free-Energy Relationships	19
Deciphering the Structural and Electronic Properties of RuSi₃^–/0 Clusters: Insights from Anion Photoelectron Spectroscopy and Theoretical Analysis	19
Commutator Matrix in Phase Space Mapping Models for Nonadiabatic Quantum Dynamics	19
Laser Spectroscopy of Helium Solvated Clusters of Methanol and Methanol–Water in the Symmetric Methyl Stretching Band	19
Dual-Channel Imine-Amine Photoisomerization in a Benzoimidazole and Benzothiazole Coupled System: Photophysics and Applications	19
Experimental Confirmation of H₂O₂ Adsorption at the Water–Air Interface	19
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Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory	18
“On-the-Fly” Nonadiabatic Dynamics Simulation on the Ultrafast Photoisomerization of a Molecular Photoswitch Iminothioindoxyl: An RMS-CASPT2 Investigation	18
Issue Editorial Masthead	18
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Tuning Vibrational Lifetimes by Chemical Substitution and Impact on Plasmon-Assisted Catalysis	18
Multiconfigurational Excitonic Couplings in Homo- and Heterodimer Stacks of Azobenzene-Derived Dyes	18
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Autobiography of Michael R. Berman: A Program Manager’s Journey	18

Issue Editorial Masthead	18
Analogy of C–Pt and C–O Chemical Bonding in the Diatomic CPt and CO	18
Tetrahedral Al₂₀O₃₀ Cage: A Superchalcogen Atom	18
Issue Editorial Masthead	18
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Experimental and Theoretical Study of Oxolan-3-one Thermal Decomposition	17
Quantum Chemical Investigation of the Cold Water Dimer Spectrum in the First OH-Stretching Overtone Region Provides a New Interpretation	17
Reaction Rates of OH Radicals with CH₃OCF₂CHFCF₃ and CHF₂CF₂OCH₂CF₂CHF₂: Measurements and Estimation Using Neura	17
Development and Implementation of Atomically Anisotropic First-Principles Force Fields: A Benzene Case Study	17
Toward a Stochastic Complete Active Space Second-Order Perturbation Theory	17
Vibronic Coupling Effect on the Vibrationally Resolved Electronic Spectra and Intersystem Crossing Rates of a TADF Emitter: 7-PhQAD	17
Vibrational Mode-Specific Dynamics of the OH + C₂H₆ Reaction	17
Multi-d-Occupancy as an Alternative Definition for the Double d-Shell Effect	17
Heterogeneous Ice Nucleation in Model Crystalline Porous Organic Polymers: Influence of Pore Size on Immersion Freezing	17
Protonated and Sodiated Cyclophosphamide Fragmentation Pathways Evaluation by Infrared Multiple Photon Dissociation Spectroscopy	17
Binding of SO₃ to Group 4 Transition Metal Oxide Nanoclusters	17
Ring-Polymer Molecular Dynamics Calculations of Thermal Rate Coefficients and Branching Ratios for the Interstellar H₃⁺ + CO → H₂ + HCO⁺/HOC⁺ Rea	17
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	17
Analytic Gradients for Density Fitting MP2 Using Natural Auxiliary Functions	17
Prediction of the Infrared Absorbance Intensities and Frequencies of Hydrocarbons: A Message Passing Neural Network Approach	17
Superatom Molecular Orbitals of Endohedral C₈₂	17
Ozonolysis of 2-Methyl-2-pentenal: New Insights from Master Equation Modeling	17
Potential Energy Surfaces Sampled in Cremer–Pople Coordinates and Represented by Common Force Field Functionals for Small Cyclic Molecules	17
Issue Editorial Masthead	17
Ethane Molecular Energy Relaxation in High-Pressure Rare Gases	17
Analysis of the Evolution of the MoxR ATPases	17
Quantum State-Dependent Fragmentation Dynamics of D₂S Molecules Following Excitation at Wavelengths ∼ 129.1 and ∼ 139.1 nm	17
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<	17
Structures and Energetics of E₂H₃⁺ (E = As, Sb, and Bi) Cations	17
Transfer Learning Approach to Multitarget Temperature-Dependent Reaction Rate Prediction	17
Atmospheric Chemistry of CH₃OCF₂CHF₂	17
Radical Stereochemistry: Accounting for Diastereomers in Kinetic Mechanism Development	17
Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods	17
Two Algorithms for Excited-State Quantum Solvers: Theory and Application to EOM-UCCSD	17
Dissociation and Isomerization Following Ionization of Ethylene: Insights from Nonadiabatic Dynamics Simulations	17
Isotope Effect and Heavy–Light–Heavy Reactivity Oscillation in the Cl + CHD₃/CHT₃ Reaction	16
Anion-Activated Bases and Nucleophiles Characterized by Photoelectron Spectroscopy	16
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	16
Kinetic Energy-Broadened Spatial Map Imaging for Recovering Dynamical Information	16
Hydrogen-Bonding-Assisted Substituent Engineering for Modulating Magnetic Spin Couplings and Switching in m-Phenylene Nitroxide Diradicals	16
Structural and Vibrational Properties of Amino Acids from Composite Schemes and Double-Hybrid DFT: Hydrogen Bonding in Serine as a Test Case	16
Quantification of Key Peroxy and Hydroperoxide Intermediates in the Low-Temperature Oxidation of Dimethyl Ether	16
Low Energy Positron Scattering by F and F₂	16
Matrix Infrared Spectroscopic Studies of B-NCCN, B-η²-(NC)-CN, NCBCN, CNBCN, CNBNC, and High-Order Products Produced in Reactions of Boron Atoms with Cyanogen	16
Unveiling the Reduction Mechanism of Pu(IV) by Acetaldoxime	16
Transforming Two-Dimensional Carbon Allotropes into Three-Dimensional Ones through Topological Mapping: The Case of Biphenylene Carbon (Graphenylene)	16
Designing Benzodithiophene-Based Small Molecule Donors for Organic Solar Cells by Regulation of Halogenation Effects	16
Theoretical Study of the Activation Reaction of a Zr⁺/P-Based Frustrated Lewis Pair with Carbon Dioxide	16
Correction to “CH₃O Radical Binding on Hexagonal Water Ice and Amorphous Solid Water”	16
Early Steps in the O₂ Scavenger Process in the Aqueous Phase: Hydrazine vs DEHA	16
Ultrafast Photoisomerization of N-(2-Methoxybenzylidene)aniline: Nonadiabatic Surface-Hopping Study	16
Phase Diagrams for sII Clathrate Hydrates of CO₂ from First-Principles Thermodynamics	16
Revision and Analysis of the Formation Constants of Rare Earth Diketonates	16
Excited-State N Atoms Transform Aromatic Hydrocarbons into N-Heterocycles in Low-Temperature Plasmas	16
CB₁₁S₃⁺: A Triangular Boron-Based Cluster with One Planar Tetracoordinate Carbon at Its Edge	16
Elastic Electron Scattering by Diborane(6) and Diborane(4) Molecules	16
Geometric and Electronic Properties of P Atom-Doped Al Nanoclusters: Alkaline-like Superatom of P@Al₁₂	16
Stability Trends in disubstituted Cobaltocenium Based on the Analysis of the Machine Learning Models	16
Quantum Chemical Investigation of Perchloric Acid Decomposition Releasing Oxygen	16
Quantum Wave Packet Study of the H + Br₂ → HBr + Br Reaction on a New Ab Initio Potential Energy Surface	16
Temperature-Controlled Dual-Beam Optical Trap for Single Particle Studies of Organic Aerosol	16
Molecular Dynamics Study of Cured ED-20 Epoxy Resin for Predicting the Glass Transition Temperature and Relationship with Structure Features	15
Triazolide Complexes of Sodium and Potassium in the Gas Phase	15
Assessing Permutationally Invariant Polynomial and Symmetric Gradient Domain Machine Learning Potential Energy Surfaces for H₃O₂^–	15
Isotope Effect on the Few-Femtosecond Relaxation Dynamics of the Ethylene Cation	15
Sensitization of Nd³⁺ Luminescence by Simultaneous Two-Photon Excitation through a Coordinating Polymethinic Antenna	15
Neutral Cyclic Nitreones: Electronic Structure Analysis Reveals an Unorthodox Perspective of Several Zwitterionic Heterocyclic Species	15
Acetone–Water Interactions in Crystalline and Amorphous Ice Environments	15
Origin of Stereoselectivity in a Mechanochemical Reaction of Diphenylfulvene and Maleimide	15
Effects of Static Electric Fields on the Excitations of Silver Nanowire Dimers	15
Cooperativity between Intermolecular Hydrogen and Carbon Bonds in ZY···CH₃CN/CH₃NC···HX Trimers (ZY = H₂O, H₂S, HF, HCl, HBr, NH₃, and H₂	15
Anomalously Efficient Dehydrogenation of NH₃ on Ir₄⁺ and Ir₅⁺	15
Construction of Highly Accurate Machine Learning Potential Energy Surfaces for Excited-State Dynamics Simulations Based on Low-Level Data Sets	15
Improving Machine Learned Force Fields for Complex Fluids through Enhanced Sampling: A Liquid Crystal Case Study	15
Superstrong Chemical Bonding of Noble Gases with Oxidoboron (BO⁺) and Sulfidoboron (BS⁺)	15
A Class of Promising Merocyanine-Functionalized Cd₃₃Se₃₃ Quantum Dots with Strong Fluorescence Emission in Tetrahydrofuran and Acetonitrile	15
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Effects of Methyl Side Chains on the Microsolvation Structure of Protonated Tripeptides	15
Excited-State Properties of Some Thermally Activated Delayed Fluorescence Emitters: Quest for an Accurate and Reliable Computational Method	15
Single-Pulsed SERS with Density-Based Clustering Analysis	15
Theoretical Study on the Formation and Decomposition Mechanisms of Coelenterazine Dioxetanone	15
Mechanistic Insights into the Excited-State Intramolecular Proton Transfer (ESIPT) Process of 2-(2-Aminophenyl)naphthalene	15
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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	15
Kelvin Probe Method to Evaluate Polarization Properties of Liquids	15
Comprehensive DFTB Parametrization and Its Utilization as a Preoptimizer for Investigating Au-Nanostructures + H₂O Systems	15
Direct Frequency Comb Cavity Ring-Down Spectroscopy Using Vernier Filtering	15
Tautomerization of H⁺KPGG: Entropic Consequences of Strong Hydrogen-Bond Networks in Peptides	15
Atmospheric Chemistry of N-Methylmethanimine (CH₃N═CH₂): A Theoretical and Experimental Study	15
OH(²Π) + C₂H₄ Reaction: A Combined Crossed Molecular Beam and Theoretical Study	15
Product Detection of the CH(X²Π) Radical Reaction with Cyclopentadiene: A Novel Route to Benzene	14
Charge and Solvent Effects on the Redox Behavior of Vanadyl Salen–Crown Complexes	14
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	14
The Semiexperimental Approach at Work: Equilibrium Structure of Radical Species	14
Addressing Anharmonic Effects with Density-Fitted Multicomponent Density Functional Theory	14