The Journal of Physical Chemistry A

Title Publication Date Language Citations
Lewis Acid Stabilized Diatomic Molecules of Group 14: A Computational Study on [(CO)4Fe]2E2 (E = C, Si, Ge, Sn, Pb)2023/11/06English
Solvent-Induced Symmetry Breaking of the Photoinduced Charge Transfer Dynamics in the Bridged Perylene Dimer2023/11/06English
Issue Editorial Masthead2023/10/26English
Regioselective Rearrangement of Nitrogen- and Carbon-Centered Radical Intermediates in the Hofmann–Löffler–Freytag Reaction2024/03/22English
Graph to Activation Energy Models Easily Reach Irreducible Errors but Show Limited Transferability2024/03/22English
Photophysics of a Monoannulated Indigo: Intra- and Intermolecular Charge Transfer2024/03/21English
Stereochemical and Computational NMR Survey of 1,2,3-Triazoles: in Search of the Original Tauto-Conformers2024/03/21English
Photoemission Orbital Tomography Using a Robust Sparse PhaseLift2024/03/26English
Exploring Gas-Phase Chemical Reactions in NH3/B2H6 Systems for Chemical Vapor Deposition Using Reactive Molecular Dynamics2024/03/26English
Ozonolysis of 2-Methyl-2-pentenal: New Insights from Master Equation Modeling2024/03/26English
Probing Antioxidant-Related Properties for Phenolic Compounds2024/03/27English
Issue Editorial Masthead2024/03/28English
Rovibrational Energies of 13C16O2 Determined with Kilohertz Accuracy2024/03/15English
Issue Publication Information2024/03/21English
Issue Editorial Masthead2024/03/21English
Dynamical Effects of Solvation on Norbornadiene/Quadricyclane Systems2024/03/21English
Can Iron–Porphyrins Behave as Single-Molecule Magnets?2024/03/20English
Quantum-Chemistry Study of the Photophysical Properties of 4-Thiouracil and Comparisons with 2-Thiouracil2024/03/20English
Issue Editorial Masthead2024/03/14English
Issue Publication Information2024/03/14English
Shapeshifting Nucleophile Singly Hydrated Hydroperoxide Anion Leads to the Occurrence of the Thermodynamically Unfavored SN2 Product2024/03/13English
Theoretical Study on the Regioselectivity of Leapfrog B18 and B30 Boron Sheets in Electrophilic and Nucleophilic Reactions Using DFT-Based Reactivity Indices2024/03/13English
Kinetic Modeling Analysis of Ar Addition to Atmospheric Pressure N2–H2 Plasma for Plasma-Assisted Catalytic Synthesis of NH32024/03/13English
Theoretical Investigation of Bimolecular Carbon Chain Growth Reactions in the Interstellar Media2024/03/13English
Non-IRC Mechanism of Bimolecular Reactions with Submerged Barriers: A Case Study of Si+ + H2O Reaction2024/03/19English
Adaptive Force Field Parameter Optimization for Expanding Reaction Simulations within Wide-Ranged Temperature2024/03/19English
Zero-Field Splitting Tensor of the Triplet Excited States of Aromatic Molecules: A Valence Full-π Complete Active Space Self-Consistent Field Study2024/03/19English
Mechanistic Insights into the Proton Transfer and Substitution Dynamics of N-Atom Center Reactions: A Study of CH3O– with NH2Cl2024/03/19English
Combined DFT and QM/MM Modeling on Multifunctional TADF Sensitizers and Hot-Exciton Emitters via Carborane Triads for Blue Hyperfluorescent OLEDs2024/03/20English
Impact of Halogen Termination and Chain Length on π-Electron Conjugation and Vibrational Properties of Halogen-Terminated Polyynes2024/03/20English