The Journal of Physical Chemistry A

Title Publication Date Language Citations
CH3 Radical Generation in Microplasmas for Up-Conversion of Methane2024/03/26English
Networks of Hydrogen Bond Networks in Water Clusters2024/03/27English
Modeling of High-Harmonic Generation in the C60 Fullerene Using Ab Initio, DFT-Based, and Semiempirical Methods2024/03/27English
Transferability of Machine Learning Models for Predicting Raman Spectra2024/03/13English
NaCl, MgCl2, and AlCl3 Surface Coverages on Fused Silica and Adsorption Free Energies at pH 4 from Nonlinear Optics2024/03/12English
Size Isn’t Everything: Geometric Tuning in Polycyclic Aromatic Hydrocarbons and Its Implications for Carbon Nanodots2024/03/12English
Infrared Photodissociation Spectroscopy of Mass-Selected Dinuclear Transition Metal Boride Carbonyl Cluster Cations2024/03/12English
Theoretical Investigation on Electronic Excited States of the HSO Radical2024/03/23English
Correction to “Quantum and Semiclassical Dynamics of Nonadiabatic Electronic Excitation of C(3P) to C(1D) by Hyperthermal Collisions with N2”2024/03/22English
Ion Spectroscopy Reveals Structural Difference for Proteins Microhydrated by Retention and Condensation of Water2024/03/15English
Comparison of Variational and Perturbative Spin–Orbit Coupling within Two-Component CASSCF2024/03/15English
Ultrafast Computational Screening of Molecules with Inverted Singlet–Triplet Energy Gaps Using the Pariser–Parr–Pople Semiempirical Quantum Chemistry Method2024/03/14English
Many-Body-Expansion Based on Variational Quantum Eigensolver and Deflation for Dynamical Correlation2024/03/14English
Consecutive Reduction of Five Carbon Dioxide Molecules by Gas-Phase Niobium Carbide Cluster Anions Nb3C4–: Unusual Mechanism for Enhanced Reactivity by the Carbon Ligands2024/03/14English
Predicting Rate Constants of Alkane Cracking Reactions Using Machine Learning2024/03/13English
Strengthening of Noncovalent Bonds Caused by Internal Deformations2024/03/14English
A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures2024/03/14English
Molecular Geometry Impact on Deep Learning Predictions of Inverted Singlet–Triplet Gaps2024/03/14English
Efficient Method for Numerical Calculations of Molecular Vibrational Frequencies by Exploiting Sparseness of Hessian Matrix2024/03/14English
Supercollisions of NaCl + NaCl on an Accurate Full-Dimensional Potential Energy Surface2024/03/13English
Leveraging Machine Learning To Predict the Atmospheric Lifetime and the Global Warming Potential of SF6 Replacement Gases2024/03/14English
Dependence of Uranium Oxide Polymorphism on Plasma Synthesis Conditions2024/03/14English
Subgraph Isomorphic Decision Tree to Predict Radical Thermochemistry with Bounded Uncertainty Estimation2024/03/27English
Optimized Bags of Artificial Neural Networks Can Predict the Viability of Organisms Exposed to Nanoparticles2024/03/27English
Molecular Dynamics Simulation of Thermal Nonequilibrium and Chemical Reaction Processes in Hydrogen Combustion2024/03/26English
Accurate Structures and Rotational Constants of Steroid Hormones at DFT Cost: Androsterone, Testosterone, Estrone, β-Estradiol, and Estriol2024/03/26English
Shapeshifting Nucleophiles HO–(NH3)n React with Methyl Chloride2024/03/26English
Correction to “Algebraic Graph-Based Machine Learning Model for Li-Cluster Prediction”2024/03/25English
Cold Ion–Molecule Reactions in the Extreme Environment of a Coulomb Crystal2024/02/15English
Energetic and Spectroscopic Properties of Astrophysically Relevant MgC4H Radicals Using High-Level Ab Initio Calculations2024/02/16English