Journal of Physical Chemistry A

Article	Citations
Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules	145
Stiff-PINN: Physics-Informed Neural Network for Stiff Chemical Kinetics	139
Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory	108
How to VPT2: Accurate and Intuitive Simulations of CH Stretching Infrared Spectra Using VPT2+K with Large Effective Hamiltonian Resonance Treatments	97
An Aromatic Universe–A Physical Chemistry Perspective	75
Autonomous Discovery of Unknown Reaction Pathways from Data by Chemical Reaction Neural Network	71
First-Principles Identification of Single Photon Emitters Based on Carbon Clusters in Hexagonal Boron Nitride	65
Exact Solution of Kinetic Analysis for Thermally Activated Delayed Fluorescence Materials	64
Accuracy of DLPNO-CCSD(T): Effect of Basis Set and System Size	63
Aromatics and Cyclic Molecules in Molecular Clouds: A New Dimension of Interstellar Organic Chemistry	61
Why and When Is Electrophilicity Minimized? New Theorems and Guiding Rules	60
On the Rate Constant for NH2+HO2 and Third-Body Collision Efficiencies for NH2+H(+M) and NH2+NH2(+M)	59
Benchmarking Antioxidant-Related Properties for Gallic Acid through the Use of DFT, MP2, CCSD, and CCSD(T) Approaches	59
Machine Learning Prediction of Nine Molecular Properties Based on the SMILES Representation of the QM9 Quantum-Chemistry Dataset	58
Topological Characterization and Graph Entropies of Tessellations of Kekulene Structures: Existence of Isentropic Structures and Applications to Thermochemistry, Nuclear Magnetic Resonance, and Electr	57
Theoretical Characterizations of TADF Materials: Roles of ΔG and the Singlet–Triplet Excited States Interconversion	57
Progress in the Theory of X-ray Spectroscopy: From Quantum Chemistry to Machine Learning and Ultrafast Dynamics	54
Twisted Intramolecular Charge Transfer (TICT) Controlled by Dimerization: An Overlooked Piece of the TICT Puzzle	53
Negative Singlet–Triplet Excitation Energy Gap in Triangle-Shaped Molecular Emitters for Efficient Triplet Harvesting	53
On the Accuracy of the Direct Method to Calculate pKa from Electronic Structure Calculations	50
Water–Air Interfaces as Environments to Address the Water Paradox in Prebiotic Chemistry: A Physical Chemistry Perspective	47
Solvent-Regulated Fluorimetric Differentiation of Al3+ and Zn2+ Using an AIE-Active Single Sensor	47
Machine Learning Interatomic Potentials and Long-Range Physics	45
F12-TZ-cCR: A Methodology for Faster and Still Highly Accurate Quartic Force Fields	43
Lattice Thermal Conductivity Prediction Using Symbolic Regression and Machine Learning	41

Diabatic States of Molecules	41
Adsorption Mechanism of Methylene Blue by Graphene Oxide-Shielded Mg–Al-Layered Double Hydroxide From Synthetic Wastewater	40
The Local Vibrational Mode Theory and Its Place in the Vibrational Spectroscopy Arena	40
Computational Investigations of the Lithium Superoxide Dimer Rearrangement on Noisy Quantum Devices	39
How Do Electrostatic Perturbations of the Protein Affect the Bifurcation Pathways of Substrate Hydroxylation versus Desaturation in the Nonheme Iron-Dependent Viomycin Biosynthesis Enzyme?	39
Machine Learning K-Means Clustering Algorithm for Interpolative Separable Density Fitting to Accelerate Hybrid Functional Calculations with Numerical Atomic Orbitals	38
The Bond Dissociation Energy of the N–O Bond	37
Role of Charge Transfer in Halogen Bonding	37
Reactivity Dynamics	36
Analysis of Recent BLYP- and PBE-Based Range-Separated Double-Hybrid Density Functional Approximations for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions	36
Aromaticity of Even-Number Cyclo[n]carbons (n = 6–100)	36
Tuplewise Material Representation Based Machine Learning for Accurate Band Gap Prediction	36
Exploring Avenues beyond Revised DSD Functionals: I. Range Separation, with xDSD as a Special Case	35
Quantifications and Applications of Relative Fisher Information in Density Functional Theory	34
Long-Lived Local Triplet Excited State and Charge Transfer State of 4,4′-Dimethoxy Triphenylamine-BODIPY Compact Electron Donor/Acceptor Dyads	34
Spectral Tuning and Photoisomerization Efficiency in Push–Pull Azobenzenes: Designing Principles	33
Adsorption and Activation of CO2 on Small-Sized Cu–Zr Bimetallic Clusters	32
Extending the Applicability of the Semi-experimental Approach by Means of “Template Molecule” and “Linear Regression” Models on Top of DFT Computations	32
Substituent Effects on Excited-State Intramolecular Proton Transfer Reaction of 2-Aryloxazoline Derivatives	32
Fast Predictions of Reaction Barrier Heights: Toward Coupled-Cluster Accuracy	32
Chemistry and Photochemistry of Pyruvic Acid at the Air–Water Interface	32
A Search for Heterocycles in GOTHAM Observations of TMC-1	31
Spin-Coupled Generalized Valence Bond Theory: New Perspectives on the Electronic Structure of Molecules and Chemical Bonds	31
Origin of the Failure of Density Functional Theories in Predicting Inverted Singlet–Triplet Gaps	31
Predicting Drug–Target Interactions with Deep-Embedding Learning of Graphs and Sequences	30
Continuous Pyrolysis Microreactors: Hot Sources with Little Cooling? New Insights Utilizing Cation Velocity Map Imaging and Threshold Photoelectron Spectroscopy	30
Dissection of the Origin of π-Holes and the Noncovalent Bonds in Which They Engage	30
Vibronic Coupling Effect on the Vibrationally Resolved Electronic Spectra and Intersystem Crossing Rates of a TADF Emitter: 7-PhQAD	29
Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms	29
A Concise Review on Recent Developments of Machine Learning for the Prediction of Vibrational Spectra	29
Multireference Description of Nickel–Aryl Homolytic Bond Dissociation Processes in Photoredox Catalysis	29
Enhanced Diastereocontrol via Strong Light–Matter Interactions in an Optical Cavity	29
Unimolecular Reactions Following Indoor and Outdoor Limonene Ozonolysis	28
Coordination Geometrical Effect on Ligand-to-Metal Charge Transfer-Dependent Energy Transfer Processes of Luminescent Eu(III) Complexes	28
Conformational Energy Benchmark for Longer n-Alkane Chains	28
Using Mie Scattering to Determine the Wavelength-Dependent Refractive Index of Polystyrene Beads with Changing Temperature	27
Symmetry-Breaking Charge Separation in Phenylene-Bridged Perylenediimide Dimers	27
Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)4S4] Cubanes	27
Fates of Organic Hydroperoxides in Atmospheric Condensed Phases	27
Automated Tip Conditioning for Scanning Tunneling Spectroscopy	27
Origins of Molecular-Twist-Triggered Intersystem Crossing in Functional Perylenediimides: Singlet–Triplet Gap versus Spin–Orbit Coupling	27
Hybrid Structure of Ionic Liquid and TiO2 Nanoclusters for Efficient Hydrogen Evolution Reaction	27
Large Inverted Singlet–Triplet Energy Gaps Are Not Always Favorable for Triplet Harvesting: Vibronic Coupling Drives the (Reverse) Intersystem Crossing in Heptazine Derivatives	27
Calculating Reliable Gibbs Free Energies for Formation of Gas-Phase Clusters that Are Critical for Atmospheric Chemistry: (H2SO4)3	26
Automated Reaction Kinetics of Gas-Phase Organic Species over Multiwell Potential Energy Surfaces	26
Anharmonicity and the IR Emission Spectrum of Neutral Interstellar PAH Molecules	26
Optimization of Three State Conical Intersections by Adaptive Penalty Function Algorithm in Connection with the Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory Method (MRSF-TDDFT)	26
String Method with Swarms-of-Trajectories, Mean Drifts, Lag Time, and Committor	26
Reactivity of Polycyclic Aromatic Hydrocarbon Soot Precursors: Kinetics and Equilibria	26
IDPConformerGenerator: A Flexible Software Suite for Sampling the Conformational Space of Disordered Protein States	26

Theoretical Study on the Nonlinear Optical Property of Boron Nitride Nanoclusters Functionalized by Electron Donating and Electron Accepting Groups	25
Covariance-Map Imaging: A Powerful Tool for Chemical Dynamics Studies	25
Machine Learning of First-Principles Force-Fields for Alkane and Polyene Hydrocarbons	25
Photophysical Properties of Benzophenone-Based TADF Emitters in Relation to Their Molecular Structure	25
Photoelectron Spectroscopy of Size-Selected Bismuth–Boron Clusters: BiBn– (n = 6–8)	24
Model Chemistry Recommendations for Scaled Harmonic Frequency Calculations: A Benchmark Study	24
Considering Density Functional Approaches for Actinide Species: The An66 Molecule Set	24
Neat, Simple, and Wrong: Debunking Electrostatic Fallacies Regarding Noncovalent Interactions	24
Multiscale Reweighted Stochastic Embedding: Deep Learning of Collective Variables for Enhanced Sampling	24
Relative Energetics of the Gas Phase Protomers of p-Aminobenzoic Acid and the Effect of Protonation Site on Fragmentation	24
Photoelectron Spectroscopy and Density Functional Investigation of the Structural Evolution, Electronic, and Magnetic Properties of CrSin–(n= 14–18) Clusters	24
A Minimal, Adaptive Binning Scheme for Weighted Ensemble Simulations	23
Kinetic Study for Plasma Assisted Cracking of NH3: Approaches and Challenges	23
Toward High-level Machine Learning Potential for Water Based on Quantum Fragmentation and Neural Networks	23
KiMoPack: A python Package for Kinetic Modeling of the Chemical Mechanism	23
Coupled Cluster Benchmark of New DFT and Local Correlation Methods: Mechanisms of Hydroarylation and Oxidative Coupling Catalyzed by Ru(II, III) Chloride Carbonyls	23
Neural Network Based Quasi-diabatic Representation for S0 and S1 States of Formaldehyde	23
Electronic Structure of Metallophthalocyanines, MPc (M = Fe, Co, Ni, Cu, Zn, Mg) and Fluorinated MPc	23
Structure Elucidation of Menthol-Based Deep Eutectic Solvent using Experimental and Computational Techniques	23
Electric-Field-Induced Effects on the Dipole Moment and Vibrational Modes of the Centrosymmetric Indigo Molecule	22
Graph-Driven Reaction Discovery: Progress, Challenges, and Future Opportunities	22
Molecular Anions Perspective	22
On the Determination of Halogen Atom Reduction Potentials with Photoredox Catalysts	22
IR Spectroscopic Characterization of H2 Adsorption on Cationic Cun+ (n = 4–7) Clusters	22
Quantum Wave Packet Treatment of Cold Nonadiabatic Reactive Scattering at the State-To-State Level	22
Toward Density-Based and Simultaneous Description of Chemical Bonding and Noncovalent Interactions with Pauli Energy	22
A Mechanistic Exploration of Natural Organic Matter Aggregation and Surface Complexation in Smectite Mesopores	22
A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Bicyclic Systems	22
Toward a Holistic Understanding of the Formation and Growth of Atmospheric Molecular Clusters: A Quantum Machine Learning Perspective	22
Visible, Near-Infrared, and Dual-Range Luminescence Spanning the 4f Series Sensitized by a Gallium(III)/Lanthanide(III) Metallacrown Structure	21
Calculations of pKa Values for a Series of Naturally Occurring Modified Nucleobases	21
Ultracold Sticky Collisions: Theoretical and Experimental Status	21
An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy	21
Experimental Study of the Validity of Entangled Two-Photon Absorption Measurements in Organic Compounds	21
Development of a Multiphase Beryllium Equation of State and Physics-based Variations	21
Enhanced Two-Photon Absorption of Cross-Conjugated Chalcone Derivatives: Modulation of the Effective π-Conjugated Structure	21
A Simple and Efficient Method for Simulating the Electronic Absorption Spectra of Criegee Intermediates: Benchmarking on CH2OO and CH3CHOO	21
Spin-Crossover from a Well-Behaved, Low-Cost meta-GGA Density Functional	21
Predicted Reaction Mechanisms, Product Speciation, Kinetics, and Detonation Properties of the Insensitive Explosive 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)	21
Conformation of K+(Crown Ether) Complexes Revealed by Ion Mobility–Mass Spectrometry and Ultraviolet Spectroscopy	21
Photodissociation Dynamics of CH2OO on Multiple Potential Energy Surfaces: Experiment and Theory	21
N-(2-Aminoethyl)-2-(hexylthio) Acetamide-Functionalized Pillar[5]arene for the Selective Detection of l-Trp through Guest-Adaptive Multisupramolecular Interactions	21
Organic Thermometers Based on Aggregation of Difluoroboron β-Diketonate Chromophores	21
Partition Analysis for Density-Functional Tight-Binding	21
Chemical Bonding and Electronic Structure of the Early Transition Metal Borides: ScB, TiB, VB, YB, ZrB, NbB, LaB, HfB, TaB, and WB	21
Are There Only Fold Catastrophes in the Diels–Alder Reaction Between Ethylene and 1,3-Butadiene?	21
The Relative Stability of Indole Isomers Is a Consequence of the Glidewell-Lloyd Rule	21
Molecular and Spectroscopic Insights into a Metal Salt-Based Deep Eutectic Solvent: A Combined Quantum Theory of Atoms in Molecules, Noncovalent Interaction, and Density Functional Theory Study	21
Magnetically Induced Ring-Current Strengths of Planar and Nonplanar Molecules: New Insights from the Pseudo-π Model	21
Atomic Mean-Field Approach within Exact Two-Component Theory Based on the Dirac–Coulomb–Breit Hamiltonian	20
Vapor Pressures of RDX and HMX Explosives Measured at and Near Room Temperature: 1,3,5-Trinitro-1,3,5-triazinane and 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane	20
Influence of the Solvent Environment on the Ultrafast Relaxation Pathways of a Sunscreen Molecule Diethylamino Hydroxybenzoyl Hexyl Benzoate	20
Bridge Resonance Effects in Singlet Fission	20
Ames-2021 CO2 Dipole Moment Surface and IR Line Lists: Toward 0.1% Uncertainty for CO2 IR Intensities	20
Hydrogen-Bond Topology Is More Important Than Acid/Base Strength in Atmospheric Prenucleation Clusters	20
Efficient Quantum-Chemical Calculations of Acid Dissociation Constants from Free-Energy Relationships	20
Understanding Hyperporphyrin Spectra: TDDFT Calculations on Diprotonated Tetrakis(p-aminophenyl)porphyrin	20
Heavy Particle Impact Vibrational Excitation and Dissociation Processes in CO2	20
Quantitative Detection of Products and Radical Intermediates in Low-Temperature Oxidation of Cyclopentane	20
Unusually Large Hydrogen-Bond Cooperativity in Hydrogen Fluoride Clusters, (HF)n,n= 3 to 8, Revealed by the Molecular Tailoring Approach	20
Leak-Out Spectroscopy, A Universal Method of Action Spectroscopy in Cold Ion Traps	20
Pump Slice Amplitudes: A Simple and Robust Method for Connecting Two-Dimensional Infrared and Fourier Transform Infrared Spectra	20
Paramagnetic NMR Shielding Tensors and Ring Currents: Efficient Implementation and Application to Heavy Element Compounds	20
Molecular Tailoring Approach for Estimating Individual Intermolecular Interaction Energies in Benzene Clusters	20
Old School Techniques with Modern Capabilities: Kinetics Determination of Dynamical Information Such as Barriers, Multiple Entrance Channel Complexes, Product States, Spin Crossings, and Size Effects	20
Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations	20
Spatial Contributions to Nuclear Magnetic Shieldings	20
Structural Evolution and Electronic Properties of TaSin–/0 (n = 2–15) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations	20
Crossed-Beam and Theoretical Studies of the O(3P, 1D) + Benzene Reactions: Primary Products, Branching Fractions, and Role of Intersystem Crossing	20
Effects of Twisted Intramolecular Charge Transfer Behavior on Excited-State Intramolecular Proton Transfer Reactions of Methyl Benzoate Derivatives in Water Solution	20
4n + 2 = 6n? A Geometrical Approach to Aromaticity?	19
Inelastic Scattering of H Atoms from Surfaces	19
Cyclo[n]carbons Form Strong N → C Dative/Covalent Bonds with Piperidine	19
Aromatic Carbonyl and Nitro Compounds as Photosensitizers and Their Photophysical Properties in the Tropospheric Aqueous Phase	19
Exploring the Maze of Cycloserine Conformers in the Gas Phase Guided by Microwave Spectroscopy and Quantum Chemistry	19
Density Functional Theory and Information-Theoretic Approach Study on the Origin of Homochirality in Helical Structures	19
Nitromethane Decomposition via Automated Reaction Discovery and an Ab Initio Corrected Kinetic Model	19
TADF Parameters in the Solid State: An Easy Way to Draw Wrong Conclusions	19
Formation of Phenanthrene via Recombination of Indenyl and Cyclopentadienyl Radicals: A Theoretical Study	19
Polymorphism Dependent 9-Phosphoanthracene Derivative Exhibiting Thermally Activated Delayed Fluorescence: A Computational Investigation	19

Extension of the Variational Free Energy Profile and Multistate Bennett Acceptance Ratio Methods for High-Dimensional Potential of Mean Force Profile Analysis	19
Controlling Möbius-Type Helicity and the Excited-State Properties of Cumulenes with Carbenes	19
Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection	19
Reliable TDDFT Protocol Based on a Local Hybrid Functional for the Prediction of Vibronic Phosphorescence Spectra Applied to Tris(2,2′-bipyridine)-Metal Complexes	19
Sequestration of Carbon Dioxide with Frustrated Lewis Pairs Based on N-Heterocycles with Silane/Germane Groups	19
Unusual Chemistry of the C–H–N–O System under Pressure and Implications for Giant Planets	19
Restriction of Twisted Intramolecular Charge Transfer Enables the Aggregation-Induced Emission of 1-(N,N-Dialkylamino)-naphthalene Derivatives	19
Rovibrational-Specific QCT and Master Equation Study on N2(X1Σg+) + O(3P) and NO(X2Π) + N(4S) Systems in High-Energy Collis	19
Experimental and Theoretical Studies of Dimers Stabilized by Two Chalcogen Bonds in the Presence of a N···N Pnicogen Bond	18
Effect of Ligand Modulation on Metal-to-Metal Electron Transfer in a Series of [Fe2Co2] Molecular Square Complexes	18
Multiscale Physics-Informed Neural Networks for Stiff Chemical Kinetics	18
Proximity Effects of Substituents on Halogen Bond Strength	18
Multiple Bonding in Rhodium Monoboride. Quasi-atomic Analyses of the Ground and Low-Lying Excited States	18
Relativistic Kramers-Unrestricted Exact-Two-Component Density Matrix Renormalization Group	18
Assessing the Performance of DFT Functionals for Excited-State Properties of Pyridine-Thiophene Oligomers	18
Superhalogens as Building Blocks of Ionic Liquids	18
Controlling the Photostability of Pyrrole with Optical Nanocavities	18
Important Oxidants and Their Impact on the Environmental Effects of Aerosols	18
Continuous-Flow Flat Jet Setup for Uniform Pulsed Laser Postprocessing of Colloids	18
Magnetic Characterization of the Infinitene Molecule	18
Reaction of Singlet Oxygen with the Ethylene Group: Implications for Electrolyte Stability in Li-Ion and Li-O2 Batteries	18
Dispersion-Corrected DFT Methods for Applications in Nuclear Magnetic Resonance Crystallography	18
Atmospheric Fate of the CH3SOO Radical from the CH3S + O2 Equilibrium	18
Electride Characteristics of Some Binuclear Sandwich Complexes of Alkaline Earth Metals, M2(η5-L)2(M = Be, Mg; L = C5H5–, N5	18
Reactive, Inelastic, and Dissociation Processes in Collisions of Atomic Nitrogen with Molecular Oxygen	18
First-Principles Reaction Dynamics beyond Six-Atom Systems	18
Evaluation of Electron Density Shifts in Noncovalent Interactions	18
Coupled Cluster Benchmarking of Large Noncovalent Complexes in L7 and S12L as Well as the C60 Dimer, DNA–Ellipticine, and HIV–Indinavir	18
Computational Investigation of the Formation of Peroxide (ROOR) Accretion Products in the OH- and NO3-Initiated Oxidation of α-Pinene	18
Perspective on Simplified Quantum Chemistry Methods for Excited States and Response Properties	18
Koopmans’-Type Theorem in Kohn–Sham Theory with Optimally Tuned Long-Range-Corrected (LC) Functionals	18
CH3O Radical Binding on Hexagonal Water Ice and Amorphous Solid Water	17
Electrostatics, Charge Transfer, and the Nature of the Halide–Water Hydrogen Bond	17
Physics-Based Computational Protein Design: An Update	17
Intersystem Crossing in Boron-Based Donor–Spiro–Acceptor Organic Chromophore: A Detailed Theoretical Study	17
Expanded Inverse-Sandwich Complexes of Lanthanum Borides: La2B10– and La2B11–	17
Impact of Adsorbed Water on the Interaction of Limonene with Hydroxylated SiO2: Implications of π-Hydrogen Bonding for Surfaces in Humid Environments	17
Angular Goos–Hänchen Shift Sensor Using a Gold Film Enhanced by Surface Plasmon Resonance	17
Extreme Low-Temperature Combustion Chemistry: Ozone-Initiated Oxidation of Methyl Hexanoate	17
Theoretical Determination of Rate Constants from Excited States: Application to Benzophenone	17
Diastereomers and Low-Temperature Oxidation	17
Unsaturated Dinitriles Formation Routes in Extraterrestrial Environments: A Combined Experimental and Theoretical Investigation of the Reaction between Cyano Radicals and Cyanoethene (C2H	17
Commutator Matrix in Phase Space Mapping Models for Nonadiabatic Quantum Dynamics	17
Secondary Organic Aerosol Mass Yields from NO3 Oxidation of α-Pinene and Δ-Carene: Effect of RO2 Radical Fate	17
On the Prediction of Lattice Energy with the Fukui Potential: Some Supports on Hardness Maximization in Inorganic Solids	17
Anthropogenic Volatile Organic Compound (AVOC) Autoxidation as a Source of Highly Oxygenated Organic Molecules (HOM)	17
Exploring the Effect of Different Reactivity Promoters on the Oxidation of Ammonia in a Jet-Stirred Reactor	17
Gas-Phase Chlorine Radical Oxidation of Alkanes: Effects of Structural Branching, NOx, and Relative Humidity Observed during Environmental Chamber Experiments	17
Simulation and Analysis of the Transient Absorption Spectrum of 4-(N,N-Dimethylamino)benzonitrile (DMABN) in Acetonitrile	17
Theoretical Study of the Reaction of Hydrogen Atoms with Three Pentene Isomers: 2-Methyl-1-butene, 2-Methyl-2-butene, and 3-Methyl-1-butene	17
Quantum Mechanics/Molecular Mechanics Studies on the Photophysical Mechanism of Methyl Salicylate	17
High-Level Quantum Chemistry Reference Heats of Formation for a Large Set of C, H, N, and O Species in the NIST Chemistry Webbook and the Identification and Validation of Reliable Protocols for Their	17
DFT-Machine Learning Approach for Accurate Prediction of pKa	17
Revisiting the Bonding Scenario of Two Donor Ligand Stabilized C2 Species	17
Interpolation Methods for Molecular Potential Energy Surface Construction	17
Acene-Linked Zethrenes and Bisphenalenyls: A DFT Search for Organic Tetraradicals	16
Rates and Yields of Unimolecular Reactions Producing Highly Oxidized Peroxy Radicals in the OH-Induced Autoxidation of α-Pinene, β-Pinene, and Limonene	16
Design of Molecules with Low Hole and Electron Reorganization Energy Using DFT Calculations and Bayesian Optimization	16
Theory of Plasmonic Hot-Carrier Generation and Relaxation	16
Operando XPS: A Novel Approach for Probing the Lithium/Electrolyte Interphase Dynamic Evolution	16
Temperature Dependence of Aqueous-Phase Decomposition of α-Hydroxyalkyl-Hydroperoxides	16
Gas-to-Particle Partitioning of Cyclohexene- and α-Pinene-Derived Highly Oxygenated Dimers Evaluated Using COSMOtherm	16
Energy Transfer Mechanism and Quantitative Modeling of Rate from an Antenna to a Lanthanide Ion	16
Benefits of Range-Separated Hybrid and Double-Hybrid Functionals for a Large and Diverse Data Set of Reaction Energies and Barrier Heights	16
Dynamics of Liquid–Liquid Phase Separation in Submicrometer Aerosol	16
Principles Guiding the Square Bonding Motif Containing a Pair of Chalcogen Bonds between Chalcogenadiazoles	16
A Photochemical Reaction in Different Theoretical Representations	16
Revisiting the Extended X-ray Absorption Fine Structure Fitting Procedure through a Machine Learning-Based Approach	16
Spontaneous and Simultaneous Oxidation and Reduction of o-Quinones in Water Microdroplets	16
Five Birds with One Stone: Photoelectron Photoion Coincidence Unveils Rich Phthalide Pyrolysis Chemistry	16
Isolating the Contributions of Specific Network Sites to the Diffuse Vibrational Spectrum of Interfacial Water with Isotopomer-Selective Spectroscopy of Cold Clusters	16
Coupled Interfacial and Bulk Kinetics Govern the Timescales of Multiphase Ozonolysis Reactions	16
Prospects of Improving Molecular Solar Energy Storage of the Norbornadiene/Quadricyclane System through Bridgehead Modifications	16
Interrogating the Interplay between Hydrogen and Halogen Bonding in Graphitic Carbon Nitride Building Blocks	16
Density Functional Theory Modeling of Reactions of Addition of H2 Molecules to Magnesium Clusters Mg17M Doped with Atoms M of Transition 3d Elements	16
High-Pressure Equation of State of 1,3,5-triamino-2,4,6-trinitrobenzene: Insights into the Monoclinic Phase Transition, Hydrogen Bonding, and Anharmonicity	16
Structural Evolution of Carbon-Doped Aluminum Clusters AlnC– (n = 6–15): Anion Photoelectron Spectroscopy and Theoretical Calculations	16
Role of Conical Intersections on the Efficiency of Fluorescent Organic Molecular Crystals	16
Double-Ring Epimerization in the Biosynthesis of Clavulanic Acid	16
Evaluating Halogen-Bond Strength as a Function of Molecular Structure Using Nuclear Magnetic Resonance Spectroscopy and Computational Analysis	16
High-Accuracy Heats of Formation for Alkane Oxidation: From Small to Large via the Automated CBH-ANL Method	16
Multistructural Variational Reaction Kinetics of the Simplest Unsaturated Methyl Ester: H-Abstraction from Methyl Acrylate by H, OH, CH3, and HO2 Radicals	16
Toward the Rational Design of Organic Solar Photovoltaics: Application of Molecular Structure Methods to Donor Polymers	16
Electron Propagator Theory of Vertical Electron Detachment Energies of Anions: Benchmarks and Applications to Nucleotides	16
Competition between a Tetrel and Halogen Bond to a Common Lewis Acid	16
The Reaction N(2D) + CH3CCH (Methylacetylene): A Combined Crossed Molecular Beams and Theoretical Investigation and Implications for the Atmosphere of Titan	16
Nitrate Photolysis in Mixed Sucrose–Nitrate–Sulfate Particles at Different Relative Humidities	16
Optimization of the r2SCAN-3c Composite Electronic-Structure Method for Use with Slater-Type Orbital Basis Sets	15
On the Ability of Nitrogen to Serve as an Electron Acceptor in a Pnicogen Bond	15
Prediction of Internal Reorganization Energy in Photoinduced Electron Transfer Processes of Molecular Dyads	15
Accurate Modeling of Excitonic Coupling in Cyanine Dye Cy3	15
Lithium-Assisted Dinitrogen Reduction Mediated by Nb2LiNO1–4– Cluster Anions: Electron Donors or Structural Units	15
Semi-Experimental Equilibrium (reSE) and Theoretical Structures of Pyridazine (o-C4H4N2)	15
Reactions of U+ with H2, D2, and HD Studied by Guided Ion Beam Tandem Mass Spectrometry and Theory	15
Understanding High Fluorescence Quantum Yield and Simultaneous Large Stokes Shift in Phenyl Bridged Donor−π–Acceptor Dyads with Varied Bridge Lengths in Polar Solvents	15