Electronic structure and solvation of copper and silver ions: a theoretical picture of a model aqueous redox reaction.
about
At the dawn of the 21st century: Is dynamics the missing link for understanding enzyme catalysis?Perspective: Defining and quantifying the role of dynamics in enzyme catalysisRole of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa.A high-resolution XAS study of aqueous Cu(II) in liquid and frozen solutions: pyramidal, polymorphic, and non-centrosymmetric.The X-ray absorption spectroscopic model of the copper(II) imidazole complex ion in liquid aqueous solution: a strongly solvated square pyramid.Fragment-based Quantum Mechanical/Molecular Mechanical Simulations of Thermodynamic and Kinetic Process of the Ru(2+)-Ru(3+) Self-Exchange Electron TransferA re-evaluation of the role of hCTR1, the human high-affinity copper transporter, in platinum-drug entry into human cellsAb initio quantum mechanical/molecular mechanical simulation of electron transfer process: fractional electron approach.Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes.On unjustifiably misrepresenting the EVB approach while simultaneously adopting itCalculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method.Ab initio molecular dynamics calculations of ion hydration free energies.Aqueous solutions: state of the art in ab initio molecular dynamics.Computational electrochemistry: prediction of liquid-phase reduction potentials.Acidity constants and redox potentials of uranyl ions in hydrothermal solutions.A first-principle calculation of the XANES spectrum of Cu(2+) in water.The EVB as a quantitative tool for formulating simulations and analyzing biological and chemical reactions.Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics.Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions.First-principles energetics of water clusters and ice: a many-body analysis.Development of open-boundary cluster model approach for electrochemical systems and its application to Ag+ adsorption on Au(111) and Ag(111) electrodes.Conformations, structural transitions and visible near-infrared absorption spectra of four-, five- and six-coordinated Cu(II) aqua complexes.Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations.The interaction of copper ions with Staphylococcus aureus, Pseudomonas aeruginosa, and Escherichia coli: an X-ray absorption near-edge structure (XANES) spectroscopy study.Hydration of copper(II) amino acids complexes.Development of theoretical approach for describing electronic properties of hetero-interface systems under applied bias voltage.Free energy calculation of water addition coupled to reduction of aqueous RuO4-.Structural, electronic, and optical properties of metallo base pairs in duplex DNA: a theoretical insight.Theoretical approach for optical response in electrochemical systems: application to electrode potential dependence of surface-enhanced Raman scattering.Insight into the solvent effect: a density functional theory study of cisplatin hydrolysis.Redox potentials of aryl derivatives from hybrid functional based first principles molecular dynamics.Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes.A method to calculate redox potentials relative to the normal hydrogen electrode in nonaqueous solution by using density functional theory-based molecular dynamics.Reactive trajectories of the Ru2+/3+ self-exchange reaction and the connection to Marcus' theory.Molecular grand-canonical ensemble density functional theory and exploration of chemical space.Diabatic free energy curves and coordination fluctuations for the aqueous Ag+Ag2+ redox couple: a biased Born-Oppenheimer molecular dynamics investigation.Origins of optical absorption characteristics of Cu(2+) complexes in aqueous solutions.
P2860
Q28271287-80FC5D09-C462-4042-9C3C-B981B9014D96Q28834243-7782FB1D-71A6-459D-A304-1364E5B8FA0DQ30358878-841BD648-B1C1-4022-9FF8-E68870C97C1EQ35146346-0F4FB838-0AF3-4B7B-9B5D-F0DD0CDC6674Q35895055-618BB5D6-0E36-43AB-BBBC-675AA86CAE03Q36839175-CA1E9974-DFAF-4057-8847-FB2B10F55D02Q36852560-472B9497-148D-4896-A74E-01381BBFDAF7Q37063030-3E574FBC-E177-40B6-BCF6-7B4B1BB11CACQ37238383-7968E9D5-5667-4053-9980-5ABDBCF51706Q37329360-E7A2992D-87B4-4DD0-893C-15CEFAF65871Q37330110-981A567F-C327-4E06-99F0-3EBBB0888661Q37330261-83D412EF-B915-468F-B6A8-2816A5E8E977Q38187104-CF66EC9A-01EC-42BF-83AE-971272EA85FDQ38222647-357859AF-7424-4E2F-AD32-5EA3DBC837FEQ39316236-98C19EEC-CD6C-4387-AD79-E8D06BD098F2Q40475545-619EC11E-5954-4B01-8DEF-EB48E2A64CC3Q41904561-19B41E12-A586-4A00-891A-0DD1E397A13DQ43009622-6662E877-D5C7-4E20-BE7A-F91BA7095AA5Q45212938-E22856D7-4606-4BF2-8A28-877DD1A56095Q45957968-06259DBE-0EB2-48CD-967B-920B43BBC217Q46003201-31FA6F57-001A-4687-B1A4-9F43CAF7AEBFQ46090171-DD096924-B942-4C7F-9739-3067A66E08DEQ47124111-A2D1E8CA-D7AE-4E2A-9089-19C8B308D78CQ47572159-EEC93478-9E5B-46AD-B4BB-D97D97CEB687Q47738997-BA841C9C-EF12-45CF-B100-0E0C6391721AQ48046089-B1B9A449-E8AD-48A6-96DC-57F3F8A824DBQ50086825-C9580D10-05C5-49F5-8FDA-F1223B29A032Q50938921-F2E83918-A57E-45D7-9A00-430B3D46E9CDQ51030430-31233F48-E8EE-4329-B3F2-F062C7603BBBQ51134825-0A6E388C-996F-45BF-A61E-AF39700C77D0Q51328189-22985C03-D014-44C0-A38C-27A7E72A8B24Q51633276-A5590C50-1349-41A5-8C7F-34D2D8F32D06Q51705156-1B8F9837-0C9A-4F4A-BB76-9C5D6C92A4E2Q51778901-C144125A-7CB8-4904-8C36-545299E94989Q51930451-13FD1157-4E77-4882-9113-C3FBFE097951Q52999084-98EDB3CF-6DBC-4F0E-AC2B-10D09022E223Q53659840-A434A678-91AB-4B2D-8B65-CB875B792231
P2860
Electronic structure and solvation of copper and silver ions: a theoretical picture of a model aqueous redox reaction.
description
2004 nî lūn-bûn
@nan
2004年の論文
@ja
2004年学术文章
@wuu
2004年学术文章
@zh
2004年学术文章
@zh-cn
2004年学术文章
@zh-hans
2004年学术文章
@zh-my
2004年学术文章
@zh-sg
2004年學術文章
@yue
2004年學術文章
@zh-hant
name
Electronic structure and solva ...... model aqueous redox reaction.
@en
Electronic structure and solva ...... model aqueous redox reaction.
@nl
type
label
Electronic structure and solva ...... model aqueous redox reaction.
@en
Electronic structure and solva ...... model aqueous redox reaction.
@nl
prefLabel
Electronic structure and solva ...... model aqueous redox reaction.
@en
Electronic structure and solva ...... model aqueous redox reaction.
@nl
P2093
P356
P1476
Electronic structure and solva ...... a model aqueous redox reaction
@en
P2093
Ivano Tavernelli
Jochen Blumberger
Leonardo Bernasconi
Michiel Sprik
P304
P356
10.1021/JA0390754
P407
P577
2004-03-01T00:00:00Z