Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.111, No.26 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (43 articles)

5607 - 5608	Density functional tight binding: Contributions from the American Chemical Society Symposium Elstner M, Frauenheim T, McKelvey J, Seifert G
5609 - 5613	Tight-binding density functional theory: An approximate Kohn-Sham DFT Scheme Seifert G
5614 - 5621	SCC-DFTB: What is the proper degree of Self-Consistency? Elstner M
5622 - 5629	Treatment of collinear and noncollinear electron spin within an approximate density functional based method Kohler C, Frauenheim T, Hourahine B, Seifert G, Sternberg M
5630 - 5636	Antibiotic binding to dizinc beta-lactamase L1 from Stenotrophomonas maltophilia: SCC-DFTB/CHARMM and DFT Studies Xu DG, Guo H, Cui Q
5637 - 5641	Initial steps toward automating the fitting of DFTB E-rep(r) Knaup JM, Hourahine B, Frauenheim T
5642 - 5647	Density-functional, density-functional tight-binding, and wave function calculations on biomolecular systems Kubar T, Jurecka P, Cerny J, Rezac J, Otyepka M, Valdes H, Hobza P
5648 - 5654	Structure and dynamics of beta-cyclodextrin in aqueous solution at the density-functional tight binding level Heine T, Santos HF, Patchkovskii S, Duarte HA
5655 - 5664	Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the amber molecular dynamics package Seabra GD, Walker RC, Elstner M, Case DA, Roitberg AE
5665 - 5670	An efficient LDA+U based tight binding approach Sanna S, Hourahine B, Gallauner T, Frauenheim T
5671 - 5677	Self-interaction and strong correlation in DFTB Hourahine B, Sanna S, Aradi B, Kohler C, Niehaus T, Frauenheim T
5678 - 5684	DFTB+, a sparse matrix-based implementation of the DFTB method Aradi B, Hourahine B, Frauenheim T
5685 - 5691	Simulating water with the self-consistent-charge density functional tight binding method: From molecular clusters to the liquid state Hu H, Lu ZY, Elstner M, Hermans J, Yang WT
5692 - 5702	The green's function density functional tight-binding (gDFTB) method for molecular electronic conduction Reimers JR, Solomon GC, Gagliardi A, Bilic A, Hush NS, Frauenheim T, Di Carlo A, Pecchia A
5703 - 5711	pK(a) analysis for the zinc-bound water in human carbonic anhydrase II: Benchmark for "Multiscale" QM/MM simulations and mechanistic implications Riccardi D, Cui Q
5712 - 5719	Relativistic parametrization of the self-consistent-charge density-functional tight-binding method. 1. Atomic wave functions and energies Witek HA, Kohler C, Frauenheim T, Morokuma K, Elstner M
5720 - 5728	Exploring SCC-DFTB paths for mapping QM/MM reaction mechanisms Woodcock HL, Hodoscek M, Brooks BR
5729 - 5742	Combined quantum mechanical and molecular mechanical simulations of one- and two-electron reduction potentials of flavin cofactor in water, medium-chain acyl-CoA dehydrogenase, and cholesterol oxidase Bhattacharyya S, Stankovich MT, Truhlar DG, Gao JL
5743 - 5750	Application of the computationally efficient self-consistent-charge density-functional tight-binding method to magnesium-containing molecules Cai ZL, Lopez P, Reimers JR, Cui Q, Elstner M
5751 - 5755	Looking at self-consistent-charge density functional tight binding from a semiempirical perspective Otte N, Scholten M, Thiel W
5756 - 5767	One- and two-photon photosensitized singlet oxygen production: Characterization of aromatic ketones as sensitizer standards Arnbjerg J, Paterson MJ, Nielsen CB, Jorgensen M, Christiansen O, Ogilby PR
5768 - 5774	Mechanism of photocleavage of (coumarin-4-yl)methyl esters Schmidt R, Geissler D, Hagen V, Bendig J
5775 - 5783	What definitively controls the photochemical activity of methylbenzonitriles and methylanisoles? Insights from theory Xu XF, Cao ZX, Zhang QE
5784 - 5791	Hydration energies of sodiated amino acids from gas-phase equilibria determinations Wincel H
5792 - 5799	Quasi-classical trajectory calculations analyzing the dynamics of the C-H stretch mode excitation in the H+CHD3 reaction Espinosa-Garcia J
5800 - 5805	Determination of the formation of dark state via depleted spontaneous emission in a complex solvated molecule Guo XM, Wang SF, Xia AD, Su HM
5806 - 5812	Photophysical properties of photoactive molecules with conjugated push-pull structures Gong Y, Guo XM, Wang SF, Su HM, Xia AD, He QG, Bai FL
5813 - 5819	Vibrational analysis study of aluminum trifluoride phases Gross U, Rudiger S, Kemnitz E, Brzezinka KW, Mukhopadhyay S, Bailey C, Wander A, Harrison N
5820 - 5827	Luminescence and Raman spectra of acetylacetone at low temperatures Mohacek-Grosev V, Furic K, Ivankovic H
5828 - 5832	Intramolecular proton-transfer processes starting at higher excited states: A fluorescence study on 2-butylamino-6-methyl-4-nitropyridine N-oxide in nonpolar solutions de Klerk JS, Szemik-Hojniak A, Ariese F, Gooijer C
5833 - 5838	Characteristic features in the collision of chemical waves depending on the aspect ratio of a rectangular field Matsushita M, Nakata S, Kitahata H
5839 - 5844	Radical cations of branched alkanes as observed in irradiated solutions by the method of time-resolved magnetic field effect Borovkov VI, Potashov PA, Shchegoleva LN, Bagryansky VA, Molin YN
5845 - 5850	Molecular dynamics investigation into the structural features and transport properties of C-60 in liquid argon Fang KC, Weng CI
5851 - 5854	Accurate theoretical determination of the structure of aromatic complexes is complicated: The phenol dimer and Phenol center dot center dot center dot Methanol cases Kolar M, Hobza P
5855 - 5863	Origin of diastereoselectivity in the synthesis of chiral bicyclic lactams: pi-facial selective attack of singlet oxygen induced by hindered internal rotation Catak S, Celik H, Demir AS, Aviyente V
5864 - 5878	Computational study on spectral properties of the selected pigments from various photosystems: Structure-transition energy relationship Vokacova Z, Burda JV
5879 - 5897	Imaging momentum orbital densities of conformationally versatile molecules: A benchmark theoretical study of the molecular and electronic structures of dimethoxymethane Huang YR, Knippenberg S, Hajgato B, Francois JP, Deng JK, Deleuze MS
5898 - 5906	DFT study of conformational and spectroscopic properties of yatakemycin Pichierri F, Galasso V
5907 - 5912	Hydrogen transfer vs proton transfer in 7-hydroxy-quinoline center dot(NH3)(3): A CASSCF/CASPT2 study Fernandez-Ramos A, Martinez-Nunez E, Vazquez SA, Rios MA, Estevez CM, Merchan M, Serrano-Andres L
5913 - 5920	Structure enhancement methodology using theory and experiment: Gas-phase molecular structures using a dynamic interaction between electron diffraction, molecular mechanics, and ab initio data Kafka GR, Masters SL, Rankin DWH
5921 - 5926	The role of reaction force and chemical potential in characterizing the mechanism of double proton transfer in the adenine-uracil complex Herrera B, Toro-Labbe A
5927 - 5935	Electronic structure of some substituted iron(II) porphyrins. Are they intermediate or high spin? Liao MS, Watts JD, Huang MJ
5936 - 5944	Heats of formation of beryllium, boron, aluminum, and silicon re-examined by means of W4 theory Karton A, Martin JML