The Journal of Physical Chemistry A

Title Publication Date Language Citations
Conical Intersections:  The New Conventional Wisdom2001/06/12English298
Spin−Orbit Coupling and Intersystem Crossing in Conjugated Polymers:  A Configuration Interaction Description2001/03/15English298
Hydrogen Bond Dynamics in Water and Ultrafast Infrared Spectroscopy2002/11/22English298
Theoretical Calculation of pKa Using the Cluster−Continuum Model2002/07/17English295
Frontier Bonds in QM/MM Methods: A Comparison of Different Approaches2000/02/03English294
Global Mapping of Equilibrium and Transition Structures on Potential Energy Surfaces by the Scaled Hypersphere Search Method:  Applications to ab Initio Surfaces of Formaldehyde and Propyne Molecules2005/06/01English291
Reorganization Energies in the Transports of Holes and Electrons in Organic Amines in Organic Electroluminescence Studied by Density Functional Theory2003/06/11English289
Testing the Core/Shell Model of Nanoconfined Water in Reverse Micelles Using Linear and Nonlinear IR Spectroscopy2006/03/29English288
Spectroscopic Study of Nitric Acid and Water Adsorption on Oxide Particles:  Enhanced Nitric Acid Uptake Kinetics in the Presence of Adsorbed Water2001/06/13English287
Second Hyperpolarizability (γ) of Singlet Diradical System:  Dependence of γ on the Diradical Character2005/01/19English286
Toward a More Complete Understanding of Noncovalent Interactions Involving Aromatic Rings2014/07/16English284
Infrared and Raman Line Shapes of Dilute HOD in Liquid H2O and D2O from 10 to 90 °C2005/06/28English283
Do f Electrons Play a Role in the Lanthanide−Ligand Bonds? A DFT Study of Ln(NR2)3; R = H, SiH32000/07/11English282
Tensor Contraction Engine:  Abstraction and Automated Parallel Implementation of Configuration-Interaction, Coupled-Cluster, and Many-Body Perturbation Theories2003/10/28English282
Matrix-Isolation Infrared and Theoretical Studies of the Glycine Conformers1998/01/22English282
Characterization of Photoinduced Isomerization and Back-Isomerization of the Cyanine Dye Cy5 by Fluorescence Correlation Spectroscopy2000/06/17English282
Generation, Stability, and Reactivity of Small, Multiply Charged Ions in the Gas Phase1999/08/24English281
Conformational Information from Vibrational Spectra of Styrene, trans-Stilbene, and cis-Stilbene1997/05/01English279
Doubly Hybrid Meta DFT:  New Multi-Coefficient Correlation and Density Functional Methods for Thermochemistry and Thermochemical Kinetics2004/05/01English279
A Systematic Study of the Photophysical Processes in Polydentate Triphenylene-Functionalized Eu3+, Tb3+, Nd3+, Yb3+, and Er3+ Complexes2000/05/23English277
Raman and Infrared Spectroscopy of α and β Phases of Thin Nickel Hydroxide Films Electrochemically Formed on Nickel2012/06/15English276
Incorrect Dissociation Behavior of Radical Ions in Density Functional Calculations1997/10/01English276
Sensitivity-Enhanced Quadrupolar-Echo NMR of Half-Integer Quadrupolar Nuclei. Magnitudes and Relative Orientation of Chemical Shielding and Quadrupolar Coupling Tensors1997/11/01English274
Free Radical Reactions Involving Cl•, Cl2-•, and SO4-•in the 248 nm Photolysis of Aqueous Solutions Containing S2O82-and Cl-2003/12/16English271
Instantaneous Normal Mode Approach to Liquid State Dynamics1997/04/01English270
Fano Resonances in Plasmonic Nanoparticle Aggregates2009/02/17English269
Spectroscopic Identification of the Lithium Ion Transporting Species in LiTFSI-Doped Ionic Liquids2008/12/11English269
Kinetic-Quantum Chemical Model for Catalytic Cycles: The Haber−Bosch Process and the Effect of Reagent Concentration2008/06/07English268
Luminescent Polymer Containing the Eu(III) Complex Having Fast Radiation Rate and High Emission Quantum Efficiency2003/02/25English268
Estimating the Hydrogen Bond Energy2010/08/13English267