Density Functional Theory Study of Catechol Adhesion on Silica Surfaces
暂无分享,去创建一个
Xingfa Gao | Lu Wang | Shigeru Nagase | Joonkyung Jang | S. Nagase | Joonkyung Jang | Xingfa Gao | Lu Wang | S. A. Mian | Shabeer Ahmad Mian | Leton C. Saha | L. C. Saha
[1] K. Kleinermanns,et al. Structure and vibrations of catechol and catechol⋅H2O(D2O) in the S0 and S1 state , 1996 .
[2] P. Ugliengo,et al. Physisorption of aromatic organic contaminants at the surface of hydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling study. , 2010, Physical chemistry chemical physics : PCCP.
[3] L. T. Zhuravlev. Concentration of hydroxyl groups on the surface of amorphous silicas , 1987 .
[4] S. Soubatch,et al. Structure and bonding of the multifunctional amino acid L-DOPA on Au(110). , 2006, The journal of physical chemistry. B.
[5] E. Wang,et al. Water adsorption on hydroxylated alpha-quartz (0001) surfaces: From monomer to flat bilayer , 2006 .
[6] L. Curtiss,et al. Density functional study of the TiO2–dopamine complex , 2005 .
[7] Riyi Shi,et al. Adhesive strength of marine mussel extracts on porcine skin. , 2003, Biomaterials.
[8] H. Elwing,et al. Use of Surface-Sensitive Methods for the Study of Adsorption and Cross-Linking of Marine Bioadhesives , 2005 .
[9] L. Curtiss,et al. Computational studies of catechol and water interactions with titanium oxide nanoparticles. , 2003 .
[10] J. Junquera,et al. Systematic generation of finite-range atomic basis sets for linear-scaling calculations , 2002 .
[11] Car,et al. Unified approach for molecular dynamics and density-functional theory. , 1985, Physical review letters.
[12] A. Wright,et al. The structures of the β-cristobalite phases of SiO2 and AlPO4 , 1975 .
[13] P. Ugliengo,et al. Cage-like clusters as models for the hydroxyls of silica: ab initio calculation of 1H and 29Si NMR chemical shifts , 1999 .
[14] P. Ugliengo,et al. First Principles Calculations of the Adsorption of NH3 on a Periodic Model of the Silica Surface , 2000 .
[15] J. Waite,et al. Cross-linking in adhesive quinoproteins: studies with model decapeptides. , 2000, Biochemistry.
[16] A. Gamba,et al. Adsorption of Water and Methanol on Silica Hydroxyls: Ab Initio Energy and Frequency Calculations , 1997 .
[17] M. Menziani,et al. FFSiOH: a New Force Field for Silica Polymorphs and Their Hydroxylated Surfaces Based on Periodic B3LYP Calculations , 2008 .
[18] Francesco Mauri,et al. Ab Initio Study of the Hydroxylated Surface of Amorphous Silica: A Representative Model , 2008 .
[19] P. Ugliengo,et al. B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals , 2008 .
[20] Tiffany R. Walsh,et al. Hydrolysis of the amorphous silica surface. II. Calculation of activation barriers and mechanisms , 2000 .
[21] Yu,et al. Synthetic Polypeptide Mimics of Marine Adhesives. , 1998, Macromolecules.
[22] Norbert F Scherer,et al. Single-molecule mechanics of mussel adhesion , 2006, Proceedings of the National Academy of Sciences.
[23] Hongbo Zeng,et al. Strong reversible Fe3+-mediated bridging between dopa-containing protein films in water , 2010, Proceedings of the National Academy of Sciences.
[24] J. Y. Gui,et al. Studies of L-DOPA and related compounds adsorbed from aqueous solutions at platinum(100) and platinum(111): electron energy-loss spectroscopy, Auger spectroscopy, and electrochemistry , 1988 .
[25] Ceresoli,et al. Two-membered silicon rings on the dehydroxylated surface of silica , 2000, Physical review letters.
[26] Walter R. Duncan,et al. Electronic structure and spectra of catechol and alizarin in the gas phase and attached to titanium. , 2005, The journal of physical chemistry. B.
[27] Stefan Grimme,et al. Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction , 2006, J. Comput. Chem..
[28] H. Monkhorst,et al. SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS , 1976 .
[29] J. Faber,et al. Crystal structure of low cristobalite at 10, 293, and 473 K: Variation of framework geometry with temperature , 1985 .
[30] Michele Parrinello,et al. Dehydroxylation and Silanization of the Surfaces of β-Cristobalite Silica: An ab Initio Simulation , 2001 .
[31] Mao-Hua Du,et al. Hydrolysis of a two-membered silica ring on the amorphous silica surface. , 2004, The Journal of chemical physics.
[32] M. Hestenes,et al. Methods of conjugate gradients for solving linear systems , 1952 .
[33] M. Swart,et al. Performance of various density functionals for the hydrogen bonds in DNA base pairs , 2006 .
[34] P. Ugliengo,et al. Cagelike Clusters as Models for the Isolated Hydroxyls of Silica: Ab Initio B3-LYP Calculations of the Interaction with Ammonia† , 1999 .
[35] J. Gale,et al. An ab initio study of C60 adsorption on the Si(0 0 1) surface , 2005 .
[36] Gianmario Martra,et al. Hydrophilic and hydrophobic sites on dehydrated crystalline and amorphous silicas , 1991 .
[37] V. Batista,et al. Quantum dynamics simulations of interfacial electron transfer in sensitized TiO2 semiconductors. , 2003, Journal of the American Chemical Society.
[38] J. Nørskov,et al. Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals , 1999 .
[39] D. Truhlar,et al. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals , 2008 .
[40] Jirí Cerný,et al. Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations , 2007, J. Comput. Chem..
[41] Sotiris S. Xantheas,et al. On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy , 1996 .
[42] W. A. Steele,et al. On the computer simulation of a hydrophobic vitreous silica surface , 1999 .
[43] Miaoer Yu,et al. Role of l-3,4-Dihydroxyphenylalanine in Mussel Adhesive Proteins , 1999 .
[44] Kresse,et al. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.
[45] J. V. Lenthe,et al. State of the Art in Counterpoise Theory , 1994 .
[46] M. Sodupe,et al. Interaction of glycine with isolated hydroxyl groups at the silica surface: first principles B3LYP periodic simulation. , 2006, Langmuir : the ACS journal of surfaces and colloids.
[47] Bruce P. Lee,et al. A reversible wet/dry adhesive inspired by mussels and geckos , 2007, Nature.
[48] D. Sánchez-Portal,et al. The SIESTA method for ab initio order-N materials simulation , 2001, cond-mat/0111138.
[49] P. M. Rodger,et al. DL_POLY: Application to molecular simulation , 2002 .
[50] M. Corno,et al. Ab initio modeling of protein/biomaterial interactions: competitive adsorption between glycine and water onto hydroxyapatite surfaces , 2009 .
[51] Jonathan J. Wilker,et al. Simplified Polymer Mimics of Cross-Linking Adhesive Proteins , 2007 .
[52] E. Wang,et al. Ice tessellation on a hydroxylated silica surface. , 2004, Physical review letters.
[53] J. Waite,et al. Nature's underwater adhesive specialist , 1987 .
[54] Martins,et al. Efficient pseudopotentials for plane-wave calculations. , 1991, Physical review. B, Condensed matter.