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

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

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

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

Amino acid adsorption on single-walled carbon nanotubesROMAN, T; DIN, W. A; NAKANISHI, H et al.The European physical journal. D, Atomic, molecular and optical physics (Print). 2006, Vol 38, Num 1, pp 117-120, issn 1434-6060, 4 p.Conference Paper

Measuring the kernel of time-dependent density functional theory with X-ray absorption spectroscopy of 3d transition metalsSCHERZ, A; GROSS, E. K. U; APPEL, H et al.Physical review letters. 2005, Vol 95, Num 25, pp 253006.1-253006.4, issn 0031-9007Article

Theoretical Insight for the Metal Insertion Pathway of Endohedral Alkali Metal FullerenesMALANI, Hema; DAWEI ZHANG.The journal of physical chemistry. A. 2013, Vol 117, Num 16, pp 3521-3528, issn 1089-5639, 8 p.Article

The dark side of DFT based transport calculationsSCHMITTECKERT, Peter.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 38, pp 15845-15849, issn 1463-9076, 5 p.Article

Electronic Circular Dichroism in Exciton-Coupled Dimers: Vibronic Spectra from a General All-Coordinates Quantum-Dynamical ApproachPADULA, Daniele; PICCONI, David; LAMI, Alessandro et al.The journal of physical chemistry. A. 2013, Vol 117, Num 16, pp 3355-3368, issn 1089-5639, 14 p.Article

Non-jellium scaling of metal cluster ionization energies and electron affinitiesSVANQVIST, M; HANSEN, K.The European physical journal. D, Atomic, molecular and optical physics (Print). 2010, Vol 56, Num 2, pp 199-203, issn 1434-6060, 5 p.Article

Matrix isolation studies and DFT calculations on molecular alkali metal bromatesOGDEN, J. Steven; GRAHAM, John T; JOY, Jon T et al.PCCP. Physical chemistry chemical physics (Print). 2009, Vol 11, Num 4, pp 650-654, issn 1463-9076, 5 p.Article

A mean-field self-interaction correction in density functional theory: implementation and validation for moleculesCIOFINI, Ilaria; CHERMETTE, Henry; ADAMO, Carlo et al.Chemical physics letters. 2003, Vol 380, Num 1-2, pp 12-20, issn 0009-2614, 9 p.Article

Elucidating the Decomposition Mechanism of Energetic Materials with Geminal Dinitro Groups Using 2-Bromo-2-nitropropane PhotodissociationBOOTH, Ryan S; LAM, Chow-Shing; BRYNTESON, Matthew D et al.The journal of physical chemistry. A. 2013, Vol 117, Num 39, pp 9531-9547, issn 1089-5639, 17 p.Article

Induced Optical Activity of DNA-Templated Cyanine Dye Aggregates: Exciton Coupling Theory and TD-DFT StudiesMAJ, Michał; JONGGU JEON; GORA, Robert W et al.The journal of physical chemistry. A. 2013, Vol 117, Num 29, pp 5909-5918, issn 1089-5639, 10 p.Article

Structure in the Visible Absorption Bands of Jet-Cooled Phenylperoxy RadicalsFREEL, Keith A; SULLIVAN, Michael N; PARK, J et al.The journal of physical chemistry. A. 2013, Vol 117, Num 32, pp 7484-7491, issn 1089-5639, 8 p.Article

Theoretical Strategy to Build Structural Models of Microhydrated Inorganic Systems for the Knowledge of Their Vibrational Properties: The Case of the Hydrated Nitrate AerosolsCARBONNIERE, Philippe; THICOIPE, Sandrine; POUCHAN, Claude et al.The journal of physical chemistry. A. 2013, Vol 117, Num 18, pp 3826-3834, issn 1089-5639, 9 p.Article

Gaussian finite-element mixed-basis method for electronic structure calculationsYAMAKAWA, Shunsuke; HYODO, Shi-Aki.Physical review B. Condensed matter and materials physics. 2005, Vol 71, Num 3, pp 035113.1-035113.9, issn 1098-0121Article