The Journal of Physical Chemistry A

Title Publication Date Language Citations
Electronic Structure and Bonding in Actinyl Ions and their Analogs2007/04/27English539
How Well Can Hybrid Density Functional Methods Predict Transition State Geometries and Barrier Heights?2001/03/13English533
Calculation of Solvent Shifts on Electronic g-Tensors with the Conductor-Like Screening Model (COSMO) and Its Self-Consistent Generalization to Real Solvents (Direct COSMO-RS)2006/01/25English524
Additive Covalent Radii for Single-, Double-, and Triple-Bonded Molecules and Tetrahedrally Bonded Crystals: A Summary2014/09/08English508
Fast Evaluation of Geometries and Properties of Excited Molecules in Solution:  A Tamm-Dancoff Model with Application to 4-Dimethylaminobenzonitrile2000/05/17English502
Antioxidant Properties of Phenolic Compounds:  H-Atom versus Electron Transfer Mechanism2004/05/07English502
Elementary Steps in Excited-State Proton Transfer2004/12/17English502
Electrodonating and Electroaccepting Powers2007/02/17English501
Hydrolysis of Tetrafluoroborate and Hexafluorophosphate Counter Ions in Imidazolium-Based Ionic Liquids2009/07/14English499
Bond Paths Are Not Chemical Bonds2009/09/01English496
The Effective Fragment Potential Method:  A QM-Based MM Approach to Modeling Environmental Effects in Chemistry2000/12/15English495
Chemical Composition of Secondary Organic Aerosol Formed from the Photooxidation of Isoprene2006/07/19English493
Bond Orbitals from Chemical Valence Theory2008/02/12English491
Covalent Functionalization of Single-Walled Carbon Nanotubes for Materials Applications2004/11/26English489
Kinetic Analysis of Solid-State Reactions:  The Universality of Master Plots for Analyzing Isothermal and Nonisothermal Experiments2000/10/25English489
Experimental Vapor Pressures of 1-Alkyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imides and a Correlation Scheme for Estimation of Vaporization Enthalpies of Ionic Liquids2006/05/11English487
Organosulfate Formation in Biogenic Secondary Organic Aerosol2008/08/19English481
A Quantum Chemical View of Density Functional Theory1997/07/01English481
Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals2007/07/27English479
Direct Scaling of Primitive Valence Force Constants:  An Alternative Approach to Scaled Quantum Mechanical Force Fields1998/02/01English475
The C2H5 + O2 Reaction Mechanism:  High-Level ab Initio Characterizations2000/10/13English473
Chalcogen Bond: A Sister Noncovalent Bond to Halogen Bond2009/06/19English470
A Road Map for the Calculation of Molecular Binding Energies2000/09/15English466
Visible Light-Driven Photocatalytic Degradation of Rhodamine B over NaBiO3: Pathways and Mechanism2009/08/25English466
Improved Prediction of Heats of Formation of Energetic Materials Using Quantum Mechanical Calculations2005/12/23English463
Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push−Pull π-Conjugated Systems2000/04/12English462
Hydration of Beryllium, Magnesium, Calcium, and Zinc Ions Using Density Functional Theory1998/01/01English460
MESMER: An Open-Source Master Equation Solver for Multi-Energy Well Reactions2012/09/12English459
DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations2009/07/29English455
Reformulation and Solution of the Master Equation for Multiple-Well Chemical Reactions2013/10/04English452