Ab Initio Thermal Rate Calculations of HO + HO = O(³P) + H₂O Reaction and IsotopologuesNGUYEN, Thanh Lam; STANTON, John F.The journal of physical chemistry. A. 2013, Vol 117, Num 13, pp 2678-2686, issn 1089-5639, 9 p.Article

Accurate Study on the Quantum Dynamics of the He + HeH⁺ (X¹Σ⁺) Reaction on A New ab Initio Potential Energy Surface for the Lowest 1¹A' Electronic Singlet StateWENWU XU; PEIYU ZHANG.The journal of physical chemistry. A. 2013, Vol 117, Num 7, pp 1406-1412, issn 1089-5639, 7 p.Article

Are the Intramolecular O―H···F and O―H···Cl Hydrogen Bonds Maintained in Solution? A Theoretical StudyNAGY, Peter L.The journal of physical chemistry. A. 2013, Vol 117, Num 13, pp 2812-2826, issn 1089-5639, 15 p.Article

Assessment and Validation of Density Functional Approximations for Iron Carbide and Iron Carbide CationRUIFANG LI; PEVERATI, Roberto; ISEGAWA, Miho et al.The journal of physical chemistry. A. 2013, Vol 117, Num 1, pp 169-173, issn 1089-5639, 5 p.Article

Bis(porphyrin)―Anthraquinone Triads: Synthesis, Spectroscopy, and PhotochemistryGIRIBABU, L; SILVIYA REETA, P; RAVI KUMAR KANAPARTHI et al.The journal of physical chemistry. A. 2013, Vol 117, Num 14, pp 2944-2951, issn 1089-5639, 8 p.Article

Computational Study of the Coordination of Methane to First Row Transition Metal Dication ComplexesROFFE, Gavin W; COX, Hazel.The journal of physical chemistry. A. 2013, Vol 117, Num 14, pp 3017-3024, issn 1089-5639, 8 p.Article

DFT Studies of Trans and Cis Influences in the Homolysis of the Co―C Bond in Models of the AlkylcobalaminsGOVENDER, Penny P; NAVIZET, Isabelle; PERRY, Christopher B et al.The journal of physical chemistry. A. 2013, Vol 117, Num 14, pp 3057-3068, issn 1089-5639, 12 p.Article

Double C―H Bond Activation of Hydrocarbons by a Gas Phase Neutral Oxide Cluster: The Importance of Spin StateWANG, Zhe-Chen; SHI YIN; BERNSTEIN, Elliot R et al.The journal of physical chemistry. A. 2013, Vol 117, Num 11, pp 2294-2301, issn 1089-5639, 8 p.Article

Effect of Substituents on the Preferred Modes of One-Electron Reductive Cleavage of N―CI and N―Br BondsO'REILLY, Robert J; KARTON, Amir; RADOM, Leo et al.The journal of physical chemistry. A. 2013, Vol 117, Num 2, pp 460-472, issn 1089-5639, 13 p.Article

Effects of NO_y Aging on the Dehydration Dynamics of Model Sea Spray AerosolWOODS, Ephraim; HEYLMAN, Kevin D; GIBSON, Amanda K et al.The journal of physical chemistry. A. 2013, Vol 117, Num 20, pp 4214-4222, issn 1089-5639, 9 p.Article

Electronegativity, Charge Transfer, Crystal Field Strength, and the Point Charge Model RevisitedTANNER, Peter A; LIXIN NING.The journal of physical chemistry. A. 2013, Vol 117, Num 7, pp 1503-1507, issn 1089-5639, 5 p.Article

Excimer of 9-Aminoacridine Hydrochloride Hydrate in Confined Medium: An Integrated Experimental and Theoretical StudyMITRA, Piyali; CHAKRABORTY, Brotati; BHATTACHARYYA, Dhananjay et al.The journal of physical chemistry. A. 2013, Vol 117, Num 7, pp 1428-1438, issn 1089-5639, 11 p.Article

Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave functionROEMELT, Michael; NEESE, Frank.The journal of physical chemistry. A. 2013, Vol 117, Num 14, pp 3069-3083, issn 1089-5639, 15 p.Article

Exploring (NH₂F)₂, H₂FP:NFH₂, and (PH₂F)₂ Potential Surfaces: Hydrogen Bonds or Pnicogen Bonds?ALKORTA, Ibon; SANCHEZ-SANZ, Goar; ELGUERO, José et al.The journal of physical chemistry. A. 2013, Vol 117, Num 1, pp 183-191, issn 1089-5639, 9 p.Article

Femtosecond X-ray Absorption Spectroscopy at a Hard X-ray Free Electron Laser: Application to Spin Crossover DynamicsLEMKE, Henrik T; BRESSLER, Christian; KIM, Jeongho et al.The journal of physical chemistry. A. 2013, Vol 117, Num 4, pp 735-740, issn 1089-5639, 6 p.Article

Intrinsic Relative Scales of Electrophilicity and NucleophilicityCHAMORRO, Eduardo; DUQUE-NORENA, Mario; NOTARIO, Rafael et al.The journal of physical chemistry. A. 2013, Vol 117, Num 12, pp 2636-2643, issn 1089-5639, 8 p.Article

Luminescence of BODIPY and Dipyrrin: An MCSCF Comparison of Excited StatesBUYUKTEMIZ, Muhammed; DUMAN, Selin; DEDE, Yavuz et al.The journal of physical chemistry. A. 2013, Vol 117, Num 7, pp 1665-1669, issn 1089-5639, 5 p.Article

Major Differences between the Binuclear Manganese Boronyl Carbonyl Mn₂(BO)₂(CO)₉ and Its Isoelectronic Chromium Carbonyl Analogue Cr₂(CO)₁₁YU CHANG; LI, Qan-Shu; YAOMING XIE et al.The journal of physical chemistry. A. 2013, Vol 117, Num 10, pp 2260-2268, issn 1089-5639, 9 p.Article

Molecular Mechanisms in the Pyrolysis of Unsaturated Chlorinated Hydrocarbons: Formation of Benzene Rings. 1. Quantum Chemical StudiesMCINTOSH, Grant J; RUSSELL, Douglas K.The journal of physical chemistry. A. 2013, Vol 117, Num 20, pp 4183-4197, issn 1089-5639, 15 p.Article

N―H Stretching Excitations in Adenosine-Thymidine Base Pairs in Solution: Pair Geometries, Infrared Line Shapes, and Ultrafast Vibrational DynamicsGREVE, Christian; PREKETES, Nicholas K; FIDDER, Henk et al.The journal of physical chemistry. A. 2013, Vol 117, Num 3, pp 594-606, issn 1089-5639, 13 p.Article

On the Validity of the Maximum Hardness Principle and the Minimum Electrophilicity Principle during Chemical ReactionsPAN, Sudip; SOLA, Miquel; CHATTARAJ, Pratim K et al.The journal of physical chemistry. A. 2013, Vol 117, Num 8, pp 1843-1852, issn 1089-5639, 10 p.Article

Optical and Time-Resolved Electron Paramagnetic Resonance Studies of the Excited States of a UV-B Absorber (4-Methylbenzylidene)camphorKIKUCHI, Azusa; SHIBATA, Kenji; KUMASAKA, Ryo et al.The journal of physical chemistry. A. 2013, Vol 117, Num 7, pp 1413-1419, issn 1089-5639, 7 p.Article

Oxidation Reactions of Thymol: A Pulse Radiolysis and Theoretical StudyVENU, S; NAIK, D. B; SARKAR, S. K et al.The journal of physical chemistry. A. 2013, Vol 117, Num 2, pp 291-299, issn 1089-5639, 9 p.Article

Physically-Motivated Force Fields from Symmetry-Adapted Perturbation TheoryMCDANIEL, Jesse G; SCHMIDT, J. R.The journal of physical chemistry. A. 2013, Vol 117, Num 10, pp 2053-2066, issn 1089-5639, 14 p.Article

Planar to 3D Transition in the B₆H_y AnionsOLSON, J. K; BOLDYREV, A. I.The journal of physical chemistry. A. 2013, Vol 117, Num 7, pp 1614-1620, issn 1089-5639, 7 p.Article