相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Consistent scheme for computing standard hydrogen electrode and redox potentials
Toru Matsui et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
Development of Accurate DFT Methods for Computing Redox Potentials of Transition Metal Complexes: Results for Model Complexes and Application to Cytochrome P450
Thomas F. Hughes et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Reduction of Systematic Uncertainty in DFT Redox Potentials of Transition-Metal Complexes
Steven J. Konezny et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Spin-State-Corrected Gaussian-Type Orbital Basis Sets
Marcel Swart et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Accurate Redox Potentials of Mononuclear Iron, Manganese, and Nickel Model Complexes
Artur Galstyan et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Calculation of One-Electron Redox Potentials Revisited. Is It Possible to Calculate Accurate Potentials with Density Functional Methods?
Lindsay E. Roy et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Density functional theory for transition metals and transition metal chemistry
Christopher J. Cramer et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Computational Density Functional Study of Polypyrrolic Macrocycles: Analysis of Actinyl-Oxo to 3d Transition Metal Bonding
Joel J. Berard et al.
INORGANIC CHEMISTRY (2008)
Accurate Spin-State Energies for Iron Complexes
Marcel Swart
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Importance of the basis set for the spin-state energetics of iron complexes
Mireia Gueell et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Hydration of copper(II): New insights from density functional theory and the COSMO solvation model
Vyacheslav S. Bryantsev et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Redox transitions of chromium, manganese, iron, cobalt and nickel protoporphyrins in aqueous solution
Matheus T. De Groot et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
A conceptual DFT approach for the evaluation and interpretation of redox potentials
Jan Moens et al.
CHEMISTRY-A EUROPEAN JOURNAL (2007)
Can electrophilicity act as a measure of the redox potential of first-row transition metal ions?
Jan Moens et al.
CHEMISTRY-A EUROPEAN JOURNAL (2007)
Relative energy of the high-(5T2g) and low-(1A1g) spin states of [Fe(H2O)6]2+, [Fe(NH3)6]2+, and [Fe(bpy)3]2+:: CASPT2 versus density functional theory
Kristine Pierloot et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Probing the mechanism of hypoxia selectivity of copper bis(thiosemicarbazonato) complexes: DFT calculation of redox potentials and absolute acidities in solution
JP Holland et al.
DALTON TRANSACTIONS (2006)
Assessment of density functionals for the high-spin/low-spin energy difference in the low-spin iron(II) tris(2,2′-bipyridine) complex
LML Daku et al.
CHEMPHYSCHEM (2005)
Quantum chemical studies of intermediates and reaction pathways in selected enzymes and catalytic synthetic systems
L Noodleman et al.
CHEMICAL REVIEWS (2004)
Validation of exchange - Correlation functionals for spin states of iron complexes
M Swart et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Density-functional theory calculations of aqueous redox potentials of fourth-period transition metals
M Uudsemaa et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Density functional-and reduction potential calculations of Fe4S4 clusters
RA Torres et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)
Assertion and validation of the performance of the B3LYP☆ functional for the first transition metal row and the G2 test set
O Salomon et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Computing redox potentials in solution: Density functional theory as a tool for rational design of redox agents
MH Baik et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Reparameterization of hybrid functionals based on energy differences of states of different multiplicity
M Reiher et al.
THEORETICAL CHEMISTRY ACCOUNTS (2001)
分享论文
