The Journal of Physical Chemistry A

Title Publication Date Language Citations
Molecular and Atomic Polarizabilities:  Thole's Model Revisited1998/03/12English448
Extending the Power of Quantum Chemistry to Large Systems with the Fragment Molecular Orbital Method2007/05/19English446
A Quantum Mechanical Investigation of the Relation between Impact Sensitivity and the Charge Distribution in Energetic Molecules2002/02/02English442
Spectroscopic and Theoretical Study of (CF3SO2)2N- (TFSI-) and (CF3SO2)2NH (HTFSI)1998/04/15English438
Structure and Stability of Water Clusters (H2O)n, n = 8−20:  An Ab Initio Investigation2001/10/30English437
On the Enthalpy of Formation of Hydroxyl Radical and Gas-Phase Bond Dissociation Energies of Water and Hydroxyl2002/02/27English431
Hydrogen Bonds in Imidazolium Ionic Liquids2006/07/12English429
Performance and Cost Assessment of Machine Learning Interatomic Potentials2020/01/09English428
Frequency and Zero-Point Vibrational Energy Scale Factors for Double-Hybrid Density Functionals (and Other Selected Methods): Can Anharmonic Force Fields Be Avoided?2014/10/21English425
Chemical Kinetic Modeling Study of the Effects of Oxygenated Hydrocarbons on Soot Emissions from Diesel Engines2006/03/29English421
Comment on the Correct Use of Continuum Solvent Models2010/12/06English417
New Evidence against Hydroxyl Radicals as Reactive Intermediates in the Thermal and Photochemically Enhanced Fenton Reactions1998/04/17English416
Systematic Investigation of Modern Quantum Chemical Methods to Predict Electronic Circular Dichroism Spectra2003/03/18English416
Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)2008/08/26English415
Uncertainties in Scaling Factors for ab Initio Vibrational Frequencies2005/08/26English410
Laser Photothermal Melting and Fragmentation of Gold Nanorods:  Energy and Laser Pulse-Width Dependence1999/03/01English407
Water Dynamics:  Vibrational Echo Correlation Spectroscopy and Comparison to Molecular Dynamics Simulations2004/01/10English407
Infrared Spectroscopy of Aqueous Carboxylic Acids:  Comparison between Different Acids and Their Salts2004/03/23English406
Thermodynamic Model of the System H+−NH4+−Na+−SO42-−NO3-−Cl-−H2O at 298.15 K1998/02/27English405
Density Functionals for Inorganometallic and Organometallic Chemistry2005/11/16English403
Asphaltene Molecular Size and Structure1999/11/09English402
Quantum-Mechanical Study of Thermodynamic and Bonding Properties of MgF21998/02/01English401
Kinetics of Photocatalytic Reactions under Extremely Low-Intensity UV Illumination on Titanium Dioxide Thin Films1997/10/01English397
Dielectric Relaxation of Aqueous NaCl Solutions1998/12/17English396
Remarks on the Proper Use of the Broken Symmetry Approach to Magnetic Coupling1997/10/01English393
Harmonic Vibrational Frequencies:  Scaling Factors for HF, B3LYP, and MP2 Methods in Combination with Correlation Consistent Basis Sets2004/09/21English392
Ab Initio Calculations on Conventional and Unconventional Hydrogen BondsStudy of the Hydrogen Bond Strength2001/11/01English392
Hydrolysis of Ferric Ion in Water and Conformational Equilibrium1998/04/28English389
Blue-Shifting Hydrogen Bonds2002/04/17English389
The Cluster−Continuum Model for the Calculation of the Solvation Free Energy of Ionic Species2001/07/04English385