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Results: 1-16 |
Results: 16
INCORPORATING PROTEIN ENVIRONMENTS IN DENSITY-FUNCTIONAL THEORY - A SELF-CONSISTENT REACTION FIELD CALCULATION OF REDOX POTENTIALS OF [2FE2S] CLUSTERS IN FERREDOXIN AND PHTHALATE DIOXYGENASE REDUCTASE
Authors: LI J NELSON MR PENG CY BASHFORD D NOODLEMAN L
Citation: J. Li et al., INCORPORATING PROTEIN ENVIRONMENTS IN DENSITY-FUNCTIONAL THEORY - A SELF-CONSISTENT REACTION FIELD CALCULATION OF REDOX POTENTIALS OF [2FE2S] CLUSTERS IN FERREDOXIN AND PHTHALATE DIOXYGENASE REDUCTASE, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(31), 1998, pp. 6311-6324
INCORPORATING SOLVATION EFFECTS INTO DENSITY-FUNCTIONAL THEORY - CALCULATION OF ABSOLUTE ACIDITIES
Authors: RICHARDSON WH PENG C BASHFORD D NOODLEMAN L CASE DA
Citation: Wh. Richardson et al., INCORPORATING SOLVATION EFFECTS INTO DENSITY-FUNCTIONAL THEORY - CALCULATION OF ABSOLUTE ACIDITIES, International journal of quantum chemistry, 61(2), 1997, pp. 207-217
DENSITY-FUNCTIONAL CALCULATIONS OF ELECTRONIC-STRUCTURE, CHARGE-DISTRIBUTION, AND SPIN COUPLING IN MANGANESE-OXO DIMER COMPLEXES
Authors: ZHAO XG RICHARDSON WH CHEN JL LI J NOODLEMAN L TSAI HL HENDRICKSON DN
Citation: Xg. Zhao et al., DENSITY-FUNCTIONAL CALCULATIONS OF ELECTRONIC-STRUCTURE, CHARGE-DISTRIBUTION, AND SPIN COUPLING IN MANGANESE-OXO DIMER COMPLEXES, Inorganic chemistry, 36(6), 1997, pp. 1198-1217
DENSITY-FUNCTIONAL STUDY OF THE VALENCE-TAUTOMERIC INTERCONVERSION LOW-SPIN [CO-III(SQ)(CAT)(PHEN)] REVERSIBLE-ARROW HIGH-SPIN [CO-II(SQ)(2)(PHEN)]
Authors: ADAMS DM NOODLEMAN L HENDRICKSON DN
Citation: Dm. Adams et al., DENSITY-FUNCTIONAL STUDY OF THE VALENCE-TAUTOMERIC INTERCONVERSION LOW-SPIN [CO-III(SQ)(CAT)(PHEN)] REVERSIBLE-ARROW HIGH-SPIN [CO-II(SQ)(2)(PHEN)], Inorganic chemistry, 36(18), 1997, pp. 3966-3984
DENSITY-FUNCTIONAL STUDY ON THE ELECTRONIC-STRUCTURES OF MODEL PEROXIDASE COMPOUND-I AND COMPOUND-II
Authors: KURAMOCHI H NOODLEMAN L CASE DA
Citation: H. Kuramochi et al., DENSITY-FUNCTIONAL STUDY ON THE ELECTRONIC-STRUCTURES OF MODEL PEROXIDASE COMPOUND-I AND COMPOUND-II, Journal of the American Chemical Society, 119(47), 1997, pp. 11442-11451
VALENCE ELECTRON DELOCALIZATION IN POLYNUCLEAR IRON-SULFUR CLUSTERS
Authors: NOODLEMAN L CASE DA MOUESCA JM LAMOTTE B
Citation: L. Noodleman et al., VALENCE ELECTRON DELOCALIZATION IN POLYNUCLEAR IRON-SULFUR CLUSTERS, JBIC. Journal of biological inorganic chemistry, 1(2), 1996, pp. 177-182
USING ANTIBODIES TO PERTURB THE COORDINATION SPHERE OF A TRANSITION-METAL COMPLEX
Authors: GHOSH P SHABAT D KUMAR S SINHA SC GRYNSZPAN F LI J NOODLEMAN L KEINAN E
Citation: P. Ghosh et al., USING ANTIBODIES TO PERTURB THE COORDINATION SPHERE OF A TRANSITION-METAL COMPLEX, Nature, 382(6589), 1996, pp. 339-341
DENSITY-FUNCTIONAL AND ELECTROSTATIC CALCULATIONS FOR A MODEL OF A MANGANESE SUPEROXIDE-DISMUTASE ACTIVE-SITE IN AQUEOUS-SOLUTION
Authors: FISHER CL CHEN JL LI J BASHFORD D NOODLEMAN L
Citation: Cl. Fisher et al., DENSITY-FUNCTIONAL AND ELECTROSTATIC CALCULATIONS FOR A MODEL OF A MANGANESE SUPEROXIDE-DISMUTASE ACTIVE-SITE IN AQUEOUS-SOLUTION, Journal of physical chemistry, 100(32), 1996, pp. 13498-13505
CALCULATION OF REDOX POTENTIALS AND PK(A) VALUES OF HYDRATED TRANSITION-METAL CATIONS BY A COMBINED DENSITY-FUNCTIONAL AND CONTINUUM DIELECTRIC THEORY
Authors: LI J FISHER CL CHEN JL BASHFORD D NOODLEMAN L
Citation: J. Li et al., CALCULATION OF REDOX POTENTIALS AND PK(A) VALUES OF HYDRATED TRANSITION-METAL CATIONS BY A COMBINED DENSITY-FUNCTIONAL AND CONTINUUM DIELECTRIC THEORY, Inorganic chemistry, 35(16), 1996, pp. 4694-4702
DENSITY-FUNCTIONAL CALCULATIONS OF SPIN COUPLING IN [FE4S4](3+) CLUSTERS
Authors: MOUESCA JM NOODLEMAN L CASE DA
Citation: Jm. Mouesca et al., DENSITY-FUNCTIONAL CALCULATIONS OF SPIN COUPLING IN [FE4S4](3+) CLUSTERS, International journal of quantum chemistry, 1995, pp. 95-102
SPIN-DENSITIES AND SPIN COUPLING IN IRON-SULFUR CLUSTERS - A NEW ANALYSIS OF HYPERFINE COUPLING-CONSTANTS
Authors: MOUESCA JM NOODLEMAN L CASE DA LAMOTTE B
Citation: Jm. Mouesca et al., SPIN-DENSITIES AND SPIN COUPLING IN IRON-SULFUR CLUSTERS - A NEW ANALYSIS OF HYPERFINE COUPLING-CONSTANTS, Inorganic chemistry, 34(17), 1995, pp. 4347-4359
ORBITAL INTERACTIONS, ELECTRON DELOCALIZATION AND SPIN COUPLING IN IRON-SULFUR CLUSTERS
Authors: NOODLEMAN L PENG CY CASE DA MOUESCA JM
Citation: L. Noodleman et al., ORBITAL INTERACTIONS, ELECTRON DELOCALIZATION AND SPIN COUPLING IN IRON-SULFUR CLUSTERS, Coordination chemistry reviews, 144, 1995, pp. 199-244
INCORPORATING SOLVATION EFFECTS INTO DENSITY-FUNCTIONAL ELECTRONIC-STRUCTURE CALCULATIONS
Authors: CHEN JL NOODLEMAN L CASE DA BASHFORD D
Citation: Jl. Chen et al., INCORPORATING SOLVATION EFFECTS INTO DENSITY-FUNCTIONAL ELECTRONIC-STRUCTURE CALCULATIONS, Journal of physical chemistry, 98(43), 1994, pp. 11059-11068
ANALYSIS OF THE FE-57 HYPERFINE COUPLING-CONSTANTS AND SPIN STATES INNITROGENASE P-CLUSTERS
Authors: MOUESCA JM NOODLEMAN L CASE DA
Citation: Jm. Mouesca et al., ANALYSIS OF THE FE-57 HYPERFINE COUPLING-CONSTANTS AND SPIN STATES INNITROGENASE P-CLUSTERS, Inorganic chemistry, 33(22), 1994, pp. 4819-4830
ANALYSIS OF THE FE-57 HYPERFINE COUPLING-CONSTANTS AND SPIN STATES INNITROGENASE P-CLUSTERS
Authors: MOUESCA JM NOODLEMAN L CASE DA
Citation: Jm. Mouesca et al., ANALYSIS OF THE FE-57 HYPERFINE COUPLING-CONSTANTS AND SPIN STATES INNITROGENASE P-CLUSTERS, Inorganic chemistry, 33(22), 1994, pp. 4819-4830
DENSITY-FUNCTIONAL POISSON-BOLTZMANN CALCULATIONS OF REDOX POTENTIALSFOR IRON-SULFUR CLUSTERS
Authors: MOUESCA JM CHEN JL NOODLEMAN L BASHFORD D CASE DA
Citation: Jm. Mouesca et al., DENSITY-FUNCTIONAL POISSON-BOLTZMANN CALCULATIONS OF REDOX POTENTIALSFOR IRON-SULFUR CLUSTERS, Journal of the American Chemical Society, 116(26), 1994, pp. 11898-11914
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