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 2021-03-01 to 2025-03-01.)
ArticleCitations
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Excitation Energies of Embedded Chromophores from Frozen-Density Embedding Theory Using State-Specific Electron Densities of the Environment91
Why the CC Stretch in HCC Is So Anharmonic79
Nitric Oxide Decomposition via Selective Catalytic Reduction by Ammonia on a Transition-Metal Cluster of W2TcO664
Combustion in a Sustainable World: From Molecules to Processes63
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Top-Down versus Bottom-Up Approaches for σ-Functionals Based on the Approximate Exchange Kernel61
Theoretical Study on the Internal Conversion Decay Pathways of Bithiophene-Fused Isoquinolines60
Acid–Base Equilibrium of 5,5,6-Trihydroxy-6-Methyldihydropyrimidine-2,4(1H,3H)-Dione in the Gas Phase and in Water57
Lifetimes and Lifetime-Associated Spectra for Reversible Excited Two-State Reactions51
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Increase of Radiative Forcing through Midinfrared Absorption by Stable CO2 Dimers?39
Vector Correlations in the 225 nm Photodissociation of Co(CO)3NO38
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Modeling Photolytic Decomposition of Energetically Functionalized Dodecanes38
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Non-Valence Anions of Pyridine and the Diazines33
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Tribute to Paul L. Houston33
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A Conical Intersection Influences the Ground State Rearrangement of Fulvene to Benzene32
Triplet Rydberg States of Aluminum Monofluoride32
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Interaction–Deletion: A Composite Energy Method for the Optimization of Molecular Systems Selectively Removing Specific Nonbonded Interactions32
Open Quantum System Response from the Hierarchy of Pure States32
Autobiography of Richard J. Saykally31
Accelerating Quantum Anharmonic Vibrational Calculations by Atom-Specific Hybrid Basis Set-Based Potential Energy Surface Approach31
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Distance and Orientation Dependence of Triplet–Triplet Energy Transfer Couplings Based on Nonorthogonal Multireference Wave Functions30
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 Investigatio30
Insight into the Excited States in Monomers and π-Stacked Dimers of Azulene-Fused Acenes: ADC(2) and TD-DFT Studies30
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Varying Projection Quality of Good Local Electric Field Gradients of Monochlorobenzaldehydes30
Polarization Upends Convention: Halogen Bonding Propensities of Main Group Halides30
Attosecond Rescattering of Laser-Assisted Electron–Proton Collision in Coulomb Potential29
Energetic and Electronic Properties of AcX and LaX (X = O and F)29
Structural Changes in Metal Chalcogenide Nanoclusters Associated with Single Heteroatom Incorporation29
Introducing GPU Acceleration into the Python-Based Simulations of Chemistry Framework29
Hydration of 3-Methyl-1,2,3-butanetricarboxylic Acid Evidenced by Matrix-Isolation Infrared Spectroscopy29
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Exploring the Reaction Mechanism of C–H Oxidation by Copper–Salen Complexes26
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Peptide Bonds in the Interstellar Medium: Facile Catalytic Formation from Nitriles on Water–Ice Grains26
Flexibility and Regularity of the Hydration Structures of Ions by an Example of Na+: Nonempirical Insight26
On the Ability of Nitrogen to Serve as an Electron Acceptor in a Pnicogen Bond26
Accurate Quantum Dynamics Calculations for the Cl + CH4/CHD3/CD4 Reaction Rates26
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Computational Study on Radical-Mediated Thiol-Epoxy Reactions26
Correcting Models with Long-Range Electron Interaction Using Generalized Cusp Conditions26
Mid-infrared Frequency Modulation Detection of HCN and Its Reaction with O Atoms behind Shock Waves26
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Characteristics of Impactful Machine Learning Contributions to The Journal of Physical Chemistry25
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Computational Survey of Recent Experimental Developments in the Hydroxylation Mechanism of Kynurenine 3-Monooxygenase24
Electro-Nuclear Dynamics of Single and Double Ionization of H2 in Ultrafast Intense Laser Pulses24
The Kinetics of Adsorption and Desorption of Selected Semivolatile Hydrocarbons and H2O Vapor on Two Mineral Dust Materials: A Molecular View24
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Early-Career and Emerging Researchers in Physical Chemistry Volume 2─Call for Papers24
A Tribute to Vincenzo Barone24
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Orientational Effects on the Electronic Structure and Polarization in Sc3N@C8024
Computational Manifestation of Nitro-Substituted Tris(triazole): Understanding the Impact of Isomerism on Performance-Stability Parameters24
From the South Side of Chicago to Berkeley, California with Stops in Between24
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HeH+ Collisions with H2: Rotationally Inelastic Cross Sections and Rate Coefficients from Quantum Dynamics at Interstellar Temperatures23
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Stereochemical and Computational NMR Survey of 1,2,3-Triazoles: in Search of the Original Tauto-Conformers23
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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 M23
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Impact of Furan Substitution on the Optoelectronic Properties of Biphenylyl/Thiophene Derivatives for Light-Emitting Transistors23
Rapid Intersystem Crossing Induced by Ultrafast Excited-State Intramolecular Proton Transfer in 3-Mercaptopyran-4-one23
Relativistic Segmented Correlation Consistent Basis Sets for the 5p and 6p Elements23
NaCl, MgCl2, and AlCl3 Surface Coverages on Fused Silica and Adsorption Free Energies at pH 4 from Nonlinear Optics22
Characterization of the Effects of Ligands on Bonding and σ-Aromaticity of Small Pt Nanoclusters22
Memorial Viewpoint for Nicholas A. Besley22
Ion-Neutral Collision Cross Section as a Function of the Static Dipole Polarizability and the Ionization Energy of the Ion22
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Topological Ring Currents and Bond Currents in Neutral and Dianionic Altans and Iterated Altans of Benzene, Naphthalene, and Azulene22
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Quantum Dynamics of Nonadiabatic Renner–Teller Effects in Atom + Diatom Collisions21
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Virtual Issue on Photodissociation: From Fundamental Dynamics and Spectroscopy to Photochemistry in Planetary Atmospheres and in Space21
Analysis of Bonding by Quantum Chemistry─Resolving Delocalization Stabilization in a Mechanistic Basis and New Hückel Model21
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Double Hybrids and Noncovalent Interactions: How Far Can We Go?20
Correction to “Vibronic Coupling Effect on the Vibrationally Resolved Electronic Spectra and Intersystem Crossing Rates of a TADF Emitter: 7-PhQA”20
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Charge Transport in Conjugated and Saturated Hydrocarbons: Comparing Ballistic and Cotunneling Contributions20
Quantum Chemical Studies on Possible Molecular Devices Based on Electric Field-Induced Intramolecular Charge Transfer20
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Pseudoelementary Steps: A Key Concept and Tool for Studying the Kinetics and Mechanisms of Complex Chemical Systems20
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Non-Born–Oppenheimer Electronic Structure and Relativistic Effects in the Ground States of BH and BH+19
Negative Ion Photoelectron Spectra of Deprotonated Benzonitrile Isomers via Computation of Franck–Condon Factors19
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A New Statistical Theory for Constructing Sorption Isotherms in Mesoporous Structures Represented by Bethe Lattices19
Conduction Pathways of Quinoxalinyl Molecules in the STM-BJ-Fabricated Nanogap19
Self-Consistent Field Approach for the Variational Quantum Eigensolver: Orbital Optimization Goes Adaptive19
Tuning the Photophysical Properties of Ru(II) Photosensitizers for PDT by Protonation and Metallation: A DFT Study19
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Theoretical and Microwave Spectroscopic Characterization of Cyclobutenone: Planar or Puckered?19
Resolving the Ambiguity of Thermal Reversion in a Nonconjugated Monocyclic Diene-Based Photoswitch for Rechargeable Solar Thermal Batteries19
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Extended Conductor-like Polarizable Continuum Solvation Model (CPCM-X) for Semiempirical Methods19
Characterizing the Interactions of Dimethyl Sulfoxide with Water: A Rotational Spectroscopy Study19
Transformation of Distinct Superatoms to Superalkalis by Successive Ligation of Thymine Nucleobases19
Topology of Conical Intersection Seams and the Geometric Phase18
Ab Initio Calculations of the Interaction Potential of the N2O–N2O Dimer: Strength of the Intermolecular Interactions and Physical Insights18
Revisiting the Role of Charge Transfer in the Emission Properties of Carborane–Fluorophore Systems: A TDDFT Investigation18
A Tribute to Gustavo E. Scuseria18
Assessing Computational Methods to Calculate the Binding Energies of Dimers of Five-Membered Heterocyclic Molecules18
Toward Explicit Solvation for Simulations of Electrocatalytic Reactions: AIMD for pKa and Redox Potentials of Transition Metal Compounds and Catalyst Models18
Weakly Bound Complexes of γ-Butyrolactone with Water as Observed in Matrix Isolation FTIR and Theoretical Calculations18
Transition-Metal Phthalocyanines as Versatile Building Blocks for Molecular Qubits on Surfaces18
Thermodynamic Properties: Enthalpy, Entropy, Heat Capacity, and Bond Energies of Fluorinated Carboxylic Acids18
Local Wave Function Embedding: Correlation Regions in PNO-LCCSD(T)-F12 Calculations18
Substituent Effects on Electride Characteristics of Mg2(η5-C5H5)2: A Theoretical Study18
Electronic g-Tensor Calculations for Dangling Bonds in Nanodiamonds18
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4n + 2 = 6n? A Geometrical Approach to Aromaticity?18
Atmospheric Chemistry of (E)- and (Z)-CF3CF2CH═CHCF2CF3 (HFO-153-10mczz): Kinetics and Mechanisms of the Reactions with Cl Atoms, OH Radicals,18
Autobiography of Gustavo E. Scuseria18
An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy17
IRMPD Spectroscopy of Homo- and Heterochiral Asparagine Proton-Bound Dimers in the Gas Phase17
Detecting Early-Stage Intermediates of Free-Radical Oxidative Degradation in Charged Aqueous Microdroplets17
New Method for Predicting the Enthalpy of Salt Formation17
Paramagnetic NMR Shielding Tensors and Ring Currents: Efficient Implementation and Application to Heavy Element Compounds17
Design Principles of DNA-Barcodes for Nanopore-FET Readout, Based on Molecular Dynamics and TCAD Simulations17
Quasi-Free Electron-Mediated Radiation Sensitization by C5-Halopyrimidines17
Capillary Tube Surface-Enhanced Raman Scattering Substrate and High-Sensitivity Molecule Detection17
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High Sensitivity Frequency Modulation Spectroscopy and the Path to Single Molecule Detection17
Unique O═N...O Pnicogen Interactions in Nitromethane Dimers: Evidence Using Matrix Isolation Infrared Spectroscopy and Computational Methodology17
Ab Initio Electron Propagators with an Hermitian, Intermediately Normalized Superoperator Metric Applied to Vertical Electron Affinities17
Theoretical Study of the Atmospheric Chemistry of Methane Sulfonamide Initiated by OH Radicals and the CH3S(O)2N•H + 3O2 Reaction17
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Topological Characterization and Graph Entropies of Tessellations of Kekulene Structures: Existence of Isentropic Structures and Applications to Thermochemistry, Nuclear Magnetic Resonance, and Electr17
Titanium Superoxide as a Carrier of a “Long-Lived” Superoxide Anion: An Ab Initio Investigation17
Multiconfigurational Correlation at DFT + U Cost: On-Site Electron–Electron Interactions Yield a Block-Localized Configuration Interaction Hamiltonian17
Stability-Order Reversal in FSiY and FYSi (Y = N and P) Molecules after the Insertion of a Noble Gas Atom17
Reaction between a NO2 Dimer and Dissolved SO2: A New Mechanism for ONSO3– Formation and its Fate in Aerosol17
Ab Initio Study of CO2 Activation on Pristine and Fe-Decorated WS2 Nanoflakes17
Theoretical Investigation of the X-ray Stark Effect in Small Molecules16
Density Functional Tight-Binding Model for Lithium–Silicon Alloys16
Spin Dynamics of the Radicals Produced from Methane Sulfonic Acid and Acetic Acid by Hydroxyl Radicals in Aqueous Solution Studied by Means of Time-Resolved Electron Spin Resonance Spectroscopy16
Exploring the State Space Structure of Multiple Spins via Modular Tensor Diagram Approach: Going beyond the Exciton Pair State16
Theoretical Assessment of Carbon Dioxide Reactivity in Methylpiperidines: A Conformational Investigation16
Thermal Reactions of NiAl3O6+ and Al4O6+ with Methane: Reactivity Enhancement by Doping16
Gas Phase Protolysis of Trisarylzincate Anions16
Theoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected Errors16
Theoretical Investigations on the Plasmon-Mediated Dissociation of Small Molecules in the Presence of Silver Atomic Wires16
Importance of Noncovalent Interactions Involving Sulfur Atoms in Thiopeptide Antibiotics─Glycothiohexide α and Nocathiacin I16
Reaction Dynamics of NO+ with Water Clusters16
Studies on the Kinetics of the CH + H2 Reaction and Implications for the Reverse Reaction, 3CH2 + H16
AllenDigger, a Tool for Spatial Expression Data Visualization, Spatial Heterogeneity Delineation, and Single-Cell Registration Based on the Allen Brain Atlas16
Generalized Oscillator Strengths for the Valence Shell Excitations in Carbon Tetrachloride Studied by Fast Electron Impact16
Cold Ion–Molecule Reactions in the Extreme Environment of a Coulomb Crystal16
Generation of Highly Vibrationally Excited CO in Sequential Photodissociation of Iron Carbonyl Complexes16
Multiwavelength Speciation in Pyrolysis of n-Pentane and Experimental Determination of the Rate Coefficient of nC5H12 = nC3H7 + C216
Comprehensive Kinetics on the C7H7 Potential Energy Surface under Combustion Conditions16
DFT Study on the Spin States of Polyaniline–3d Transition-Metal (Sc–Zn) Composites and Their Sensing Application to Detect Chemical Warfare Agents16
Structure and Electron Configuration of Imidazole-2-carboxaldehyde and Its Excited Triplet: Resonance Raman and Transient Absorption Spectroscopy and DFT Calculation Investigations16
The Multistate Quantum Monte Carlo Algebraic Diagrammatic Construction Method16
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 Solution16
Efficient Oxidative Decomposition of Jet-Fuel exo-Tetrahydrodicyclopentadiene (JP-10) by Aluminum Nanoparticles in a Catalytic Microreactor: An Online Vacuum Ultraviolet Photoionization Study16
R2022: A DFT/MRCI Ansatz with Improved Performance for Double Excitations16
Schematic Design of Metal-Free NHC-Mediated Sequestering and Complete Conversion of SO2 to Thiocarbonyl S-Oxide Derivatives at Room Temperature16
Semiclassical Dynamics on Machine-Learned Coupled Multireference Potential Energy Surfaces: Application to the Photodissociation of the Simplest Criegee Intermediate16
Theoretical Study on Thermal Structural Fluctuation Effects of Intermolecular Configurations on Singlet Fission in Pentacene Crystal Models16
Optical Absorption Properties in Pentacene/Tetracene Solid Solutions16
Spray-Flame Synthesis of LaFexCo1–xO3 (x = 0.2, 0.3) Perovskite Nanoparticles for Oxygen Evolution Reaction in Water Splitting: Effect of Precurso16
Quantum Mechanics/Molecular Mechanics Studies on the Photophysical Mechanism of Methyl Salicylate15
Computational Analysis of the Superoxide Dismutase Mimicry Exhibited by a Zinc(II) Complex with a Redox-Active Organic Ligand15
Dihydropyrene/Cyclophanediene Photoswitching Mechanism Revisited with Spin-Flip Time-Dependent Density Functional Theory: Nature of the Photoisomerization Funnel at Stake!15
High-Resolution Double Velocity Map Imaging Photoelectron Photoion Coincidence Spectrometer for Gas-Phase Reaction Kinetics15
Zintl Lewis Superacids: Al(Ge9L3)3(L = H, CH3, CHO, CN)15
Optimal Solution to the Torsional Coefficient Fitting Problem in Force Field Parametrization15
Ultrafast Energy Transfer Dynamics in a Squaraine Heterotriad15
Formation and Infrared Spectrum of the Open-Form 2-Bromoethyl Radical (2-C2H4Br•) from Ultraviolet Irradiation of a C2H4/Br2/p-15
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
Local Potentials Reconstructed within Linearly Independent Product Basis Sets of Increasing Size15
Structural and Chemical Bonding Properties of AuS2H0/–: A Photoelectron Velocity-Map Imaging Spectroscopic and Theoretical Study15
Ro-Vibrational Spectrum of Vanadium Monoxide (VO) at 10 μm15
Rydberg States of H3 and HeH as Potential Coolants for Primordial Star Formation15
Theoretical Investigation on Electronic Excited States of the HSO Radical15
Non-IRC Mechanism of Bimolecular Reactions with Submerged Barriers: A Case Study of Si+ + H2O Reaction15
Theoretical Reassessment and Model Validation of Some Kinetic Parameters Relevant to Si/Cl/H Systems15
Photodissociation Dynamics of the Highly Stable ortho-Nitroaniline Cation15
Photoelectron Imaging Spectroscopic and Geometric Configuration and Chemical Bond Analysis of Rh(CN)n–1/0 (n = 1–3) Clusters15
Autoxidation Mechanism and Kinetics of Methacrolein in the Atmosphere15
Photophysical Properties of Benzophenone-Based TADF Emitters in Relation to Their Molecular Structure15
Complex-Valued K-Means Clustering of Interpolative Separable Density Fitting Algorithm for Large-Scale Hybrid Functional Enabled Ab Initio Molecular Dynamics Simulations within Plane Waves15
Photodissociation Spectroscopy and Photofragment Imaging to Probe Fe+(Benzene)1,2 Dissociation Energies15
Understanding the Magnetic Relaxation Mechanism in Mixed-Valence Dilanthanide Complexes with Metal–Metal Bonding: A Theoretical Investigation15
Thermochemistry of Gaseous Ytterbium and Gadolinium Hydroxides and Oxyhydroxides15
Origin of the Failure of Density Functional Theories in Predicting Inverted Singlet–Triplet Gaps15
Combined Experimental and Computational Study on the Reaction Dynamics of the D1-Silylidyne(SiD) – Silane (SiH4) System15
Dynamics Calculations of the Flexibility and Vibrational Spectrum of the Linear Alkane C14H30, Based on Machine-Learned Potentials15
Cryogenic Vibrationally Resolved Photoelectron Spectroscopy of OH–(H2O): Confirmation of Multidimensional Franck–Condon Simulation Results for the Transition State of the OH + H<15
Substituent, Solvent, and Dispersion Effects on the Zwitterionic Character and Dimerization Thermochemistry of the Group 6 Fulvene Metal Tricarbonyl Complexes15
Investigation of the Structure and Optical Properties of Polymethine-Based NIR-II Fluorophores Using Many-Body Perturbation Theory: GW-BSE Approaches14
Scaling Law for Kasha’s Rule in Photoexcited Molecular Aggregates14
Machine Learning Models Capture Plasmon Dynamics in Ag Nanoparticles14
Modulating Electrostatic Properties and Noncovalent Interactions via Structural Isomerism: The Microwave Spectra and Molecular Structures of (E)- and (Z)-1,2,3,3,3-Pentafluoropropene and14
Improving Predictions of Spin-Crossover Complex Properties through DFT Calculations with a Local Hybrid Functional14
Theoretical Study on Singlet Fission in Aromatic Diaza s-Indacene Dimers14
Photoabsorption of Microhydrated Naphthalene and Its Cyano-Substituted Derivatives: Probing Prereactive Models for Photodissociation in Molecular Clouds14
Complete Active Space Iterative Coupled Cluster Theory14
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
Unraveling the Vibrational Spectral Signatures of a Dislocated H Atom in Model Proton-Coupled Electron Transfer Dyad Systems14
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