Hierarchy of Relative Bond Dissociation Enthalpies and Their Use to Efficiently Compute Accurate Absolute Bond Dissociation Enthalpies for C―H, C―C, and C―F BondsBUN CHAN; RADOM, Leo.The journal of physical chemistry. A. 2013, Vol 117, Num 17, pp 3666-3675, issn 1089-5639, 10 p.Article

Estimating Chloride Polarizability in a Water SolutionMASIA, Marco.The journal of physical chemistry. A. 2013, Vol 117, Num 15, pp 3221-3226, issn 1089-5639, 6 p.Article

Interaction of a Hydrated Electron with Anthracenethiosemicarbazone: A Pulse Radiolysis StudyKATE, Anup N; KUMBHAR, Anupa A; SAPRE, Avinash V et al.The journal of physical chemistry. A. 2013, Vol 117, Num 26, pp 5447-5453, issn 1089-5639, 7 p.Article

First-Principles Study of Molecular Hydrogen Adsorption and Dissociation on Al_nCr (n = 1―13) ClustersLING GUO.The journal of physical chemistry. A. 2013, Vol 117, Num 16, pp 3458-3466, issn 1089-5639, 9 p.Article

Derivative discontinuities in time-dependent density-functional theoryMUNDT, Michael; KÜMMEL, Stephan.Physical review letters. 2005, Vol 95, Num 20, pp 203004.1-203004.4, issn 0031-9007Article

1,3-Diketone Fluids and Their Complexes with IronWALTER, Michael; AMANN, Tobias; KE LI et al.The journal of physical chemistry. A. 2013, Vol 117, Num 16, pp 3369-3376, issn 1089-5639, 8 p.Article

Chemical Potential of Molecules Contrasted to Averaged Atomic Electronegativities: Alarming Differences and Their Theoretical RationalizationDATTA, Dipankar; SHEE, Nirmal K; VON SZENTPALY, László et al.The journal of physical chemistry. A. 2013, Vol 117, Num 1, pp 200-206, issn 1089-5639, 7 p.Article

Quasiclassical Trajectory Study of CH₃NO₂ Decomposition via Roaming Mediated Isomerization Using a Global Potential Energy SurfaceHOMAYOON, Zahra; BOWMAN, Joel M.The journal of physical chemistry. A. 2013, Vol 117, Num 46, pp 11665-11672, issn 1089-5639, 8 p.Article

Terahertz Vibrations of Crystalline Acyclic and Cyclic Diglycine: Benchmarks for London Force Correction ModelsJULIANO, Thomas R; KORTER, Timothy M.The journal of physical chemistry. A. 2013, Vol 117, Num 40, pp 10504-10512, issn 1089-5639, 9 p.Article

Insights into Current Limitations of Density Functional Theory : Challenges in Theoretical ChemistryCOHEN, Aron J; MORI-SANCHEZ, Paula; WEITAO YANG et al.Science (Washington, D.C.). 2008, Vol 321, Num 5890, pp 792-794, issn 0036-8075, 3 p.Article

Comment on Assessment and Validation of Density Functional Approximations for Iron Carbide and Iron Carbide CationFISHTIK, Ilie.The journal of physical chemistry. A. 2013, Vol 117, Num 19, pp 4066-4071, issn 1089-5639, 6 p.Article

Scaling Approach for Intramolecular Magnetic Coupling Constants of Organic DiradicalsKYOUNG CHUL KO; CHO, Daeheum; JIN YONG LEE et al.The journal of physical chemistry. A. 2013, Vol 117, Num 16, pp 3561-3568, issn 1089-5639, 8 p.Article

Density functional study on the increment of carrier mobility in armchair graphene nanoribbons induced by Stone―Wales defectsGUO WANG.PCCP. Physical chemistry chemical physics (Print). 2011, Vol 13, Num 25, pp 11939-11945, issn 1463-9076, 7 p.Article

Performance of optimized atom-centered potentials for weakly bonded systems using density functional theoryANATOLE VON LILIENFELD, O; TAVERNELLI, Ivano; ROTHLISBERGER, Ursula et al.Physical review B. Condensed matter and materials physics. 2005, Vol 71, Num 19, pp 195120.1-195120.9, issn 1098-0121Article

Complete Raman Spectral Assignment of Methanol in the C―H Stretching RegionYUANQIN YU; YUXI WANG; KE LIN et al.The journal of physical chemistry. A. 2013, Vol 117, Num 21, pp 4377-4384, issn 1089-5639, 8 p.Article

Shift from Covalent to Ionic Bonding in Al₂MoO_y (y = 2-4) Anion and Neutral ClustersMANN, Jennifer E; WALLER, Sarah E; JARROLD, Caroline Chick et al.The journal of physical chemistry. A. 2013, Vol 117, Num 46, pp 12116-12124, issn 1089-5639, 9 p.Article

The neutral analogue of Roussin's red salt anion: a density functional studySAROSI, Menyhart B; SILAGHI-DUMITRESCU, Luminiţa; BRUCE KING, R et al.PCCP. Physical chemistry chemical physics (Print). 2012, Vol 14, Num 17, pp 5998-6002, issn 1463-9076, 5 p.Article

What Are the Preferred Horizontal Displacements in Parallel Aromatic-Aromatic Interactions? Significant Interactions at Large DisplacementsNINKOVIC, Dragan B; JANJIC, Goran V; VELJKOVIC, Dusan Z et al.ChemPhysChem (Print). 2011, Vol 12, Num 18, pp 3511-3514, issn 1439-4235, 4 p.Article

Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculationsZGARBOVA, Marie; OTYEPKA, Michal; PONER, Jiří S et al.PCCP. Physical chemistry chemical physics (Print). 2010, Vol 12, Num 35, pp 10476-10493, issn 1463-9076, 18 p.Article

The distortivity of π-electrons in conjugated boron ringsRZEPA, Henry S.PCCP. Physical chemistry chemical physics (Print). 2009, Vol 11, Num 43, pp 10042-10046, issn 1463-9076, 5 p.Article

Time-Dependent Density-Functional TheoryRUBIO, Angel; MARQUES, Miguel.PCCP. Physical chemistry chemical physics (Print). 2009, Vol 11, Num 22, issn 1463-9076, [254 p.]Serial Issue

Electron - positron quantum dropletsSOLOV'YOV, A. V; IVANOV, V. K; POLOZKOV, R. G et al.The European physical journal. D, Atomic, molecular and optical physics (Print). 2006, Vol 40, Num 3, pp 313-316, issn 1434-6060, 4 p.Article

Fusing cubanes to 1,5-hexadieneHARRISON, Jason G; TANTILLO, Dean J.PCCP. Physical chemistry chemical physics (Print). 2012, Vol 14, Num 43, pp 14756-14759, issn 1463-9076, 4 p.Article

Structural, electronic and magnetic properties of Ag_nFe clusters (n ≤ 15): local magnetic moment interacting with delocalized electronsRUIBIN DONG; XIAOSHUANG CHEN; HUXIAN ZHAO et al.Journal of physics. B. Atomic, molecular and optical physics (Print). 2011, Vol 44, Num 3, issn 0953-4075, 035102.1-035102.7Article

Is Al₂Cl₆ Aromatic? Cautions in Superficial NICS InterpretationTORRES, Juan José; ISLAS, Rafael; OSORIO, Edison et al.The journal of physical chemistry. A. 2013, Vol 117, Num 26, pp 5529-5533, issn 1089-5639, 5 p.Article