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A Unified Treatment of the Relationship Between Ligand Substituents and Spin State in a Family of Iron(II) Complexes.
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- Angewandte Chemie, 2016, v. 128, n. 13, p. 4399, doi. 10.1002/ange.201600165
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A Unified Treatment of the Relationship Between Ligand Substituents and Spin State in a Family of Iron(II) Complexes.
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- Angewandte Chemie International Edition, 2016, v. 55, n. 13, p. 4327, doi. 10.1002/anie.201600165
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- Article
Molecular modeling of zinc paddlewheel molecular complexes and the pores of a flexible metal organic framework.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 80, doi. 10.1007/s00894-016-2949-5
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- Article
Reduction of Quinones by NADH Catalyzed by Organoiridium Complexes.
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- Angewandte Chemie, 2013, v. 125, n. 15, p. 4288, doi. 10.1002/ange.201300747
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- Article
The Intermolecular Asymmetric Heck Reaction: Mechanistic and Computational Studies.
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- Helvetica Chimica Acta, 2001, v. 84, n. 10, p. 3043, doi. 10.1002/1522-2675(20011017)84:10<3043::AID-HLCA3043>3.0.CO;2-V
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A density functional investigation of the extradiol cleavage mechanism in non-heme iron catechol dioxygenases.
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- Journal of Biological Inorganic Chemistry (JBIC), 2003, v. 8, n. 4, p. 409, doi. 10.1007/s00775-002-0430-7
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- Article
Ligand Field Theory for Planar Complexes: First Principles Validation of the Critical Effects of Coordination Voids.
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- European Journal of Inorganic Chemistry, 2020, v. 2020, n. 20, p. 1960, doi. 10.1002/ejic.202000143
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- Article
Book Review: Molecular Modeling of Inorganic Compounds. By P. Comba and T. W. Hambley.
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- Angewandte Chemie International Edition, 1996, v. 35, n. 12, p. 1349, doi. 10.1002/anie.199613491
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- Article
Spin Crossover in a Hexaamineiron(II) Complex: Experimental Confirmation of a Computational Prediction.
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- Chemistry - A European Journal, 2018, v. 24, n. 20, p. 5082, doi. 10.1002/chem.201705439
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- Article
Ab Initio Ligand Field Molecular Mechanics and the Nature of Metal‐Ligand π‐Bonding in Fe(II) 2,6‐di(pyrazol‐1‐yl)pyridine Spin Crossover Complexes.
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- Chemistry - A European Journal, 2018, v. 24, n. 20, p. 5204, doi. 10.1002/chem.201704558
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- Article
The relative performance of the local density approximation and gradient-corrected density functional theory for computing metal-ligand distances in Werner-type and organometallic complexes.
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 85, doi. 10.1002/(SICI)1097-461X(1997)61:1<85::AID-QUA10>3.0.CO;2-5
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- Article
Osmium(II) and Ruthenium(II) Arene Maltolato Complexes: Rapid Hydrolysis and Nucleobase Binding.
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- Chemistry - A European Journal, 2007, v. 13, n. 9, p. 2601, doi. 10.1002/chem.200601152
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- Article
TETRAHYDROFURAN (THF) SOLVATES OF TIN (IV) HALIDES: CRYSTAL STRUCTURES OF TRANS-SnX<sub>4</sub>(THF)<sub>2</sub> WHERE X = CI, Br. MOLECULAR MODELLING OF THE CIS/TRANS ISOMERS OF SnX<sub>4</sub>(THF)<sub>2</sub>.
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- Main Group Metal Chemistry, 1998, v. 21, n. 10, p. 583
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- Article
Spin-State Energetics of Fe<sup>II</sup> Complexes - The Continuing Voyage Through the Density Functional Minefield.
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- European Journal of Inorganic Chemistry, 2014, v. 2014, n. 27, p. 4573, doi. 10.1002/ejic.201402253
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DommiMOE: An implementation of ligand field molecular mechanics in the molecular operating environment.
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- Journal of Computational Chemistry, 2005, v. 26, n. 2, p. 123, doi. 10.1002/jcc.20137
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The performance of nonhybrid density functionals for calculating the structures and spin states of Fe(II) and Fe(III) complexes.
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- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1840, doi. 10.1002/jcc.20101
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- Article
Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF.
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- Journal of Computational Chemistry, 2004, v. 25, n. 2, p. 308
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Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF (This article includes Supplementary Material available from the authors upon request or via the Internet at ftp://ftp.wiley.com/public/journals/ jcc/suppmat/24/1963 or http://www.interscience.wiley.com/jpages/ 0192-8651/suppmat/24/v24.1963.html)
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- Journal of Computational Chemistry, 2003, v. 24, n. 16, p. 1963
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- Article
Quantum Bio‐Inorganic Chemistry (QBIC) Society Special Collection.
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- Chemistry - A European Journal, 2022, v. 28, n. 49, p. 1, doi. 10.1002/chem.202202185
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Cover Feature: Revisiting the Fundamental Nature of Metal‐Ligand Bonding: An Impartial and Automated Fitting Procedure for Angular Overlap Model Parameters (Chem. Eur. J. 9/2022).
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- Chemistry - A European Journal, 2022, v. 28, n. 9, p. 1, doi. 10.1002/chem.202200251
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Revisiting the Fundamental Nature of Metal‐Ligand Bonding: An Impartial and Automated Fitting Procedure for Angular Overlap Model Parameters.
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- Chemistry - A European Journal, 2022, v. 28, n. 9, p. 1, doi. 10.1002/chem.202103775
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- Article
Discovery of a new peptide natural product by Streptomyces coelicolor genome mining.
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- Nature Chemical Biology, 2005, v. 1, n. 5, p. 265, doi. 10.1038/nchembio731
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Solid-State Interconversions: Unique 100 % Reversible Transformations between the Ground and Metastable States in Single-Crystals of a Series of Nickel(II) Nitro Complexes.
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- Chemistry - A European Journal, 2014, v. 20, n. 18, p. 5468, doi. 10.1002/chem.201302053
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A Computational Approach to Tuning the Photochemistry of Platinum(IV) Anticancer Agents.
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- Chemistry - A European Journal, 2012, v. 18, n. 34, p. 10630, doi. 10.1002/chem.201200782
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Structural and mechanistic insights into the oxy form of tyrosinase from molecular dynamics simulations.
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- Journal of Biological Inorganic Chemistry (JBIC), 2010, v. 15, n. 2, p. 117, doi. 10.1007/s00775-009-0577-6
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Synthesis, characterization, and reaction pathways for the formation of a GMP adduct of a cytotoxic thiocyanato ruthenium arene complex.
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- Journal of Biological Inorganic Chemistry (JBIC), 2009, v. 14, n. 7, p. 1065, doi. 10.1007/s00775-009-0549-x
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Ligand field molecular dynamics simulation of Pt(II)-phenanthroline binding to N-terminal fragment of amyloid-β peptide.
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- PLoS ONE, 2018, v. 13, n. 3, p. 1, doi. 10.1371/journal.pone.0193668
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Reduction of Quinones by NADH Catalyzed by Organoiridium Complexes.
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- Angewandte Chemie International Edition, 2013, v. 52, n. 15, p. 4194, doi. 10.1002/anie.201300747
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- Article
Is Enantioselectivity Predictable in Asymmetric Catalysis?
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- Angewandte Chemie International Edition, 2009, v. 48, n. 25, p. 4476, doi. 10.1002/anie.200900697
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- Article
A Computational Analysis of the Intrinsic Plasticity of Five‐Coordinate Cu(II) Complexes and the Factors Leading to the Breakdown of the Orbital Directing Effect in Paddlewheel Secondary Building Units.
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- Journal of Computational Chemistry, 2020, v. 41, n. 4, p. 340, doi. 10.1002/jcc.26107
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Molecular modeling for Cu(II)-aminopolycarboxylate complexes: Structures, conformational energies, and ligand binding affinities.
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- Journal of Computational Chemistry, 2013, v. 34, n. 31, p. 2687, doi. 10.1002/jcc.23437
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