Journal of Physical Chemistry A

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 2021-04-01 to 2025-04-01.)
ArticleCitations
Issue Editorial Masthead167
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Excitation Energies of Embedded Chromophores from Frozen-Density Embedding Theory Using State-Specific Electron Densities of the Environment82
Why the CC Stretch in HCC Is So Anharmonic76
Nitric Oxide Decomposition via Selective Catalytic Reduction by Ammonia on a Transition-Metal Cluster of W2TcO666
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Combustion in a Sustainable World: From Molecules to Processes62
Theoretical Study on the Internal Conversion Decay Pathways of Bithiophene-Fused Isoquinolines54
Top-Down versus Bottom-Up Approaches for σ-Functionals Based on the Approximate Exchange Kernel54
Acid–Base Equilibrium of 5,5,6-Trihydroxy-6-Methyldihydropyrimidine-2,4(1H,3H)-Dione in the Gas Phase and in Water53
Lifetimes and Lifetime-Associated Spectra for Reversible Excited Two-State Reactions44
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Release of Neutrals in Electron-Induced Ligand Separation from MeCpPtMe3: Theory Meets Experiment39
Vibronic Interactions in the Photoelectron Spectra of CAl3Ge–: A Theoretical Study39
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Photoswitching Molecules Functionalized with Optical Cycling Centers Provide a Novel Platform for Studying Chemical Transformations in Ultracold Molecules38
Mass-Selected Infrared Photodissociation Spectroscopic and Theoretical Insights into Nitrobenzene Dimer Anion Tagged by Argon37
Increase of Radiative Forcing through Midinfrared Absorption by Stable CO2 Dimers?37
Imaging the Photochemistry of the Hydrogen-Bonded Heptazine–Water Complex with Femtosecond Time-Resolved Spectroscopy: A Computational Study36
Transition-Metal Phthalocyanines as Versatile Building Blocks for Molecular Qubits on Surfaces35
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory34
Global and Full-Dimensional Potential Energy Surfaces of the N2 + O2 Reaction for Hyperthermal Collisions34
Association Kinetics for Perfluorinated n-Alkyl Radicals34
Chalcogen Effects in the Photophysical Properties of Dimethylamino-1,8-naphthalimide Dyes Revealed by DFT Investigation34
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Vector Correlations in the 225 nm Photodissociation of Co(CO)3NO32
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Non-Valence Anions of Pyridine and the Diazines30
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Tribute to Paul L. Houston30
Mechanism and Origin of Stereoselectivity of N-Heterocyclic Carbene (NHC)-Catalyzed Transformation Reaction of Benzaldehyde with o-QDM as Key Intermediate: A DFT Study29
Do Planar Tetracoordinate Fluorine Atoms Exist? Revisiting a Theoretical Prediction29
Structure of [18]Annulene Revisited: Challenges for Computing Benzenoid Systems29
Open Quantum System Response from the Hierarchy of Pure States28
Triplet Rydberg States of Aluminum Monofluoride28
Issue Editorial Masthead27
Polarization Upends Convention: Halogen Bonding Propensities of Main Group Halides27
Varying Projection Quality of Good Local Electric Field Gradients of Monochlorobenzaldehydes27
Interaction–Deletion: A Composite Energy Method for the Optimization of Molecular Systems Selectively Removing Specific Nonbonded Interactions27
Autobiography of Richard J. Saykally27
Insight into the Excited States in Monomers and π-Stacked Dimers of Azulene-Fused Acenes: ADC(2) and TD-DFT Studies27
Accelerating Quantum Anharmonic Vibrational Calculations by Atom-Specific Hybrid Basis Set-Based Potential Energy Surface Approach27
Distance and Orientation Dependence of Triplet–Triplet Energy Transfer Couplings Based on Nonorthogonal Multireference Wave Functions27
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Energetic and Electronic Properties of AcX and LaX (X = O and F)26
Hydration of 3-Methyl-1,2,3-butanetricarboxylic Acid Evidenced by Matrix-Isolation Infrared Spectroscopy26
Attosecond Rescattering of Laser-Assisted Electron–Proton Collision in Coulomb Potential26
Effect of A-DNA and B-DNA Conformation on the Interplay between Local Excitations and Charge-Transfer States in the Ultrafast Decay of Guanine–Cytosine Stacked Dimers: A Quantum Dynamical Investigatio26
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Structural Changes in Metal Chalcogenide Nanoclusters Associated with Single Heteroatom Incorporation26
Exploring the Reaction Mechanism of C–H Oxidation by Copper–Salen Complexes25
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Introducing GPU Acceleration into the Python-Based Simulations of Chemistry Framework25
Accurate Quantum Dynamics Calculations for the Cl + CH4/CHD3/CD4 Reaction Rates25
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Mid-infrared Frequency Modulation Detection of HCN and Its Reaction with O Atoms behind Shock Waves24
On the Ability of Nitrogen to Serve as an Electron Acceptor in a Pnicogen Bond24
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Computational Study on Radical-Mediated Thiol-Epoxy Reactions24
Flexibility and Regularity of the Hydration Structures of Ions by an Example of Na+: Nonempirical Insight24
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Correcting Models with Long-Range Electron Interaction Using Generalized Cusp Conditions24
Characteristics of Impactful Machine Learning Contributions to The Journal of Physical Chemistry24
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Early-Career and Emerging Researchers in Physical Chemistry Volume 2─Call for Papers23
Electro-Nuclear Dynamics of Single and Double Ionization of H2 in Ultrafast Intense Laser Pulses23
A Tribute to Vincenzo Barone23
From the South Side of Chicago to Berkeley, California with Stops in Between23
Computational Survey of Recent Experimental Developments in the Hydroxylation Mechanism of Kynurenine 3-Monooxygenase23
Orientational Effects on the Electronic Structure and Polarization in Sc3N@C8023
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The Kinetics of Adsorption and Desorption of Selected Semivolatile Hydrocarbons and H2O Vapor on Two Mineral Dust Materials: A Molecular View23
Higher-Order Split Operator Schemes for Solving Tetratomic Reactions Using the Time-Dependent Wave Packet Method22
The Reactivity of Hydroxyl Radicals toward Boric Acid as a Function of pH22
HeH+ Collisions with H2: Rotationally Inelastic Cross Sections and Rate Coefficients from Quantum Dynamics at Interstellar Temperatures22
High-Level Quantum Chemical Prediction of C–F Bond Dissociation Energies of Perfluoroalkyl Substances22
Rapid Intersystem Crossing Induced by Ultrafast Excited-State Intramolecular Proton Transfer in 3-Mercaptopyran-4-one22
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Cellulose Fast Pyrolysis Activated by Intramolecular Hydrogen Bonds22
Reactant–Product Decoupling Technique Using the Intermediate Coordinate Method22
Stereochemical and Computational NMR Survey of 1,2,3-Triazoles: in Search of the Original Tauto-Conformers22
Influence of an Oriented External Electric Field on the Mechanism of Double Proton Transfer between Pyrazole and Guanidine: from an Asynchronous Plateau Transition State to a Synchronous or Stepwise M22
Impact of Furan Substitution on the Optoelectronic Properties of Biphenylyl/Thiophene Derivatives for Light-Emitting Transistors22
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Memorial Viewpoint for Nicholas A. Besley21
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Relativistic Segmented Correlation Consistent Basis Sets for the 5p and 6p Elements21
Ion-Neutral Collision Cross Section as a Function of the Static Dipole Polarizability and the Ionization Energy of the Ion21
Characterization of the Effects of Ligands on Bonding and σ-Aromaticity of Small Pt Nanoclusters21
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Topological Ring Currents and Bond Currents in Neutral and Dianionic Altans and Iterated Altans of Benzene, Naphthalene, and Azulene21
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Analysis of Bonding by Quantum Chemistry─Resolving Delocalization Stabilization in a Mechanistic Basis and New Hückel Model20
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Quantum Dynamics of Nonadiabatic Renner–Teller Effects in Atom + Diatom Collisions20
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Virtual Issue on Photodissociation: From Fundamental Dynamics and Spectroscopy to Photochemistry in Planetary Atmospheres and in Space20
Pseudoelementary Steps: A Key Concept and Tool for Studying the Kinetics and Mechanisms of Complex Chemical Systems19
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Double Hybrids and Noncovalent Interactions: How Far Can We Go?19
Correction to “Vibronic Coupling Effect on the Vibrationally Resolved Electronic Spectra and Intersystem Crossing Rates of a TADF Emitter: 7-PhQA”19
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Quantum Chemical Studies on Possible Molecular Devices Based on Electric Field-Induced Intramolecular Charge Transfer19
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Antiaromatic Molecules as Magnetic Couplers: A Computational Quest18
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Laser Spectroscopy of Helium Solvated Clusters of Methanol and Methanol–Water in the Symmetric Methyl Stretching Band18
A New Statistical Theory for Constructing Sorption Isotherms in Mesoporous Structures Represented by Bethe Lattices18
Transformation of Distinct Superatoms to Superalkalis by Successive Ligation of Thymine Nucleobases18
Non-Born–Oppenheimer Electronic Structure and Relativistic Effects in the Ground States of BH and BH+18
Negative Ion Photoelectron Spectra of Deprotonated Benzonitrile Isomers via Computation of Franck–Condon Factors18
Evaluation of Point Group Symmetry in Lanthanide(III) Complexes: A New Implementation of a Continuous Symmetry Operation Measure with Autonomous Assignment of the Principal Axis18
Charge Transport in Conjugated and Saturated Hydrocarbons: Comparing Ballistic and Cotunneling Contributions18
Extended Conductor-like Polarizable Continuum Solvation Model (CPCM-X) for Semiempirical Methods18
Self-Consistent Field Approach for the Variational Quantum Eigensolver: Orbital Optimization Goes Adaptive18
Conduction Pathways of Quinoxalinyl Molecules in the STM-BJ-Fabricated Nanogap18
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Tuning the Photophysical Properties of Ru(II) Photosensitizers for PDT by Protonation and Metallation: A DFT Study18
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Theoretical and Microwave Spectroscopic Characterization of Cyclobutenone: Planar or Puckered?18
Resolving the Ambiguity of Thermal Reversion in a Nonconjugated Monocyclic Diene-Based Photoswitch for Rechargeable Solar Thermal Batteries18
4n + 2 = 6n? A Geometrical Approach to Aromaticity?17
Ab Initio Calculations of the Interaction Potential of the N2O–N2O Dimer: Strength of the Intermolecular Interactions and Physical Insights17
Topology of Conical Intersection Seams and the Geometric Phase17
Coordination of Mercury(II) in Water Promoted over Hydrolysis in Solvated Clusters [Hg(H2O)1–6](aq)2+: Insights from Relativistic Effects and Free Energy An17
A Tribute to Gustavo E. Scuseria17
Assessing Computational Methods to Calculate the Binding Energies of Dimers of Five-Membered Heterocyclic Molecules17
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Mechanism and Selectivity of Iron-Catalyzed [4+2] Cycloadditions of Unactivated Dienes: A Computational Study17
Toward Explicit Solvation for Simulations of Electrocatalytic Reactions: AIMD for pKa and Redox Potentials of Transition Metal Compounds and Catalyst Models17
Electronic g-Tensor Calculations for Dangling Bonds in Nanodiamonds17
Characterizing the Interactions of Dimethyl Sulfoxide with Water: A Rotational Spectroscopy Study17
Local Wave Function Embedding: Correlation Regions in PNO-LCCSD(T)-F12 Calculations17
NaCl, MgCl2, and AlCl3 Surface Coverages on Fused Silica and Adsorption Free Energies at pH 4 from Nonlinear Optics17
Evaluating Ground State Energies of Chemical Systems with Low-Depth Quantum Circuits and High Accuracy17
Electron Attachment to Nitric Oxide (NO) Controversy17
Mechanism and Origins of Regio- and Stereoselectivities of NHC-Catalyzed Dearomative Annulation of Benzoazoles and Cinnamaldehydes from DFT17
Weakly Bound Complexes of γ-Butyrolactone with Water as Observed in Matrix Isolation FTIR and Theoretical Calculations17
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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,17
Autobiography of Gustavo E. Scuseria17
Revisiting the Role of Charge Transfer in the Emission Properties of Carborane–Fluorophore Systems: A TDDFT Investigation17
Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)4S4] Cubanes17
Theoretical Study of the Atmospheric Chemistry of Methane Sulfonamide Initiated by OH Radicals and the CH3S(O)2N•H + 3O2 Reaction16
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New Method for Predicting the Enthalpy of Salt Formation16
Titanium Superoxide as a Carrier of a “Long-Lived” Superoxide Anion: An Ab Initio Investigation16
Experimental Confirmation of H2O2 Adsorption at the Water–Air Interface16
Effect of Benzothiadiazole-Based π-Spacers on Fine-Tuning of Optoelectronic Properties of Oligothiophene-Core Donor Materials for Efficient Organic Solar Cells: A DFT Study16
Stability-Order Reversal in FSiY and FYSi (Y = N and P) Molecules after the Insertion of a Noble Gas Atom16
Ab Initio Electron Propagators with an Hermitian, Intermediately Normalized Superoperator Metric Applied to Vertical Electron Affinities16
Ab Initio Study of CO2 Activation on Pristine and Fe-Decorated WS2 Nanoflakes16
Capillary Tube Surface-Enhanced Raman Scattering Substrate and High-Sensitivity Molecule Detection16
Design Principles of DNA-Barcodes for Nanopore-FET Readout, Based on Molecular Dynamics and TCAD Simulations16
Multiconfigurational Correlation at DFT + U Cost: On-Site Electron–Electron Interactions Yield a Block-Localized Configuration Interaction Hamiltonian16
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Similarity-Informed Matrix Completion Method for Predicting Activity Coefficients16
Unique O═N...O Pnicogen Interactions in Nitromethane Dimers: Evidence Using Matrix Isolation Infrared Spectroscopy and Computational Methodology16
Diabatic Potential Energy Surfaces of the H2S+ System and the Dynamics Studies of the S+ + H2 (v0 = 2, j0 = 0) Reaction16
Structure and Electron Configuration of Imidazole-2-carboxaldehyde and Its Excited Triplet: Resonance Raman and Transient Absorption Spectroscopy and DFT Calculation Investigations16
Quasi-Free Electron-Mediated Radiation Sensitization by C5-Halopyrimidines16
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IRMPD Spectroscopy of Homo- and Heterochiral Asparagine Proton-Bound Dimers in the Gas Phase16
High Sensitivity Frequency Modulation Spectroscopy and the Path to Single Molecule Detection16
Detecting Early-Stage Intermediates of Free-Radical Oxidative Degradation in Charged Aqueous Microdroplets16
Neutral vs Charged Luminescent Radicals: Anti-Kasha Emission and the Impact of Molecular Surrounding16
Hydrogen-Bonding Interactions of Malic Acid with Common Atmospheric Bases16
Paramagnetic NMR Shielding Tensors and Ring Currents: Efficient Implementation and Application to Heavy Element Compounds16
Reaction between a NO2 Dimer and Dissolved SO2: A New Mechanism for ONSO3– Formation and its Fate in Aerosol16
Geometry Dependence of Spin–Orbit Coupling in Complexes of Molecular Oxygen with Atoms, H2, or Organic Molecules15
Strong Spin Polarization Effect of Atomically Dispersed Metal Site Boosts the Selective Photocatalytic Nitrobenzene Hydrogenation to Aniline over Graphitic Carbon Nitride15
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 Solution15
Generalized Oscillator Strengths for the Valence Shell Excitations in Carbon Tetrachloride Studied by Fast Electron Impact15
Reaction Dynamics of NO+ with Water Clusters15
Gas Phase Protolysis of Trisarylzincate Anions15
Theoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected Errors15
DFT Study on the Spin States of Polyaniline–3d Transition-Metal (Sc–Zn) Composites and Their Sensing Application to Detect Chemical Warfare Agents15
Importance of Noncovalent Interactions Involving Sulfur Atoms in Thiopeptide Antibiotics─Glycothiohexide α and Nocathiacin I15
Generation of Highly Vibrationally Excited CO in Sequential Photodissociation of Iron Carbonyl Complexes15
Thermal Reactions of NiAl3O6+ and Al4O6+ with Methane: Reactivity Enhancement by Doping15
Autoxidation Mechanism and Kinetics of Methacrolein in the Atmosphere15
Substituent, Solvent, and Dispersion Effects on the Zwitterionic Character and Dimerization Thermochemistry of the Group 6 Fulvene Metal Tricarbonyl Complexes15
AllenDigger, a Tool for Spatial Expression Data Visualization, Spatial Heterogeneity Delineation, and Single-Cell Registration Based on the Allen Brain Atlas15
Theoretical Assessment of Carbon Dioxide Reactivity in Methylpiperidines: A Conformational Investigation15
Theoretical Investigations on the Plasmon-Mediated Dissociation of Small Molecules in the Presence of Silver Atomic Wires15
Multiwavelength Speciation in Pyrolysis of n-Pentane and Experimental Determination of the Rate Coefficient of nC5H12 = nC3H7 + C215
Optical Absorption Properties in Pentacene/Tetracene Solid Solutions15
Spray-Flame Synthesis of LaFexCo1–xO3 (x = 0.2, 0.3) Perovskite Nanoparticles for Oxygen Evolution Reaction in Water Splitting: Effect of Precurso15
Density Functional Tight-Binding Model for Lithium–Silicon Alloys15
Cold Ion–Molecule Reactions in the Extreme Environment of a Coulomb Crystal15
Photodissociation Spectroscopy and Photofragment Imaging to Probe Fe+(Benzene)1,2 Dissociation Energies15
Computational Analysis of the Superoxide Dismutase Mimicry Exhibited by a Zinc(II) Complex with a Redox-Active Organic Ligand15
Photoelectron Imaging Spectroscopic and Geometric Configuration and Chemical Bond Analysis of Rh(CN)n–1/0 (n = 1–3) Clusters15
Efficient Oxidative Decomposition of Jet-Fuel exo-Tetrahydrodicyclopentadiene (JP-10) by Aluminum Nanoparticles in a Catalytic Microreactor: An Online Vacuum Ultraviolet Photoionization Study15
Local Potentials Reconstructed within Linearly Independent Product Basis Sets of Increasing Size15
Studies on the Kinetics of the CH + H2 Reaction and Implications for the Reverse Reaction, 3CH2 + H15
Semiclassical Dynamics on Machine-Learned Coupled Multireference Potential Energy Surfaces: Application to the Photodissociation of the Simplest Criegee Intermediate15
Theoretical Study on Thermal Structural Fluctuation Effects of Intermolecular Configurations on Singlet Fission in Pentacene Crystal Models15
Theoretical Investigation of the X-ray Stark Effect in Small Molecules15
The Multistate Quantum Monte Carlo Algebraic Diagrammatic Construction Method15
Comprehensive Kinetics on the C7H7 Potential Energy Surface under Combustion Conditions15
Schematic Design of Metal-Free NHC-Mediated Sequestering and Complete Conversion of SO2 to Thiocarbonyl S-Oxide Derivatives at Room Temperature15
AC/DC Analysis: Broad and Comprehensive Approach to Analyze Infrared Intensities at the Atomic Level14
Investigating the Influence of Electronic Effects of Functional Groups on the Fluorescence Mechanism of Probes in Water Samples14
Chirality of Alanine Molecules in Water Solvent: A Theoretical Perspective14
Magnetic and Thermodynamic Computations for Supramolecular Assemblies between a Cr(III) and Fe(III) Single-Ion Magnet and an Fe(II) Spin-Crossover Complex14
Scaling Law for Kasha’s Rule in Photoexcited Molecular Aggregates14
Machine Learning Models Capture Plasmon Dynamics in Ag Nanoparticles14
Microsolvation-Driven Hours-Long Spectral Dynamics in Phenoxazine Dyes14
Theoretical Study on Singlet Fission in Aromatic Diaza s-Indacene Dimers14
Improving Predictions of Spin-Crossover Complex Properties through DFT Calculations with a Local Hybrid Functional14
Study of the Energy Crossing Between Excited States Affected by the Electronegativity of Substituents for Three 4-Azido-1,8-naphthalimide Derivatives14
Photoabsorption of Microhydrated Naphthalene and Its Cyano-Substituted Derivatives: Probing Prereactive Models for Photodissociation in Molecular Clouds14
Photochemical Mechanisms of Hydroxyquinoline Benzimidazole: Insights from Electronic Structure Calculations and Nonadiabatic Dynamics Simulations14
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