Related references
Note: Only part of the references are listed.Second Sphere Effects on Oxygen Reduction and Peroxide Activation by Mononuclear Iron Porphyrins and Related Systems
Sarmistha Bhunia et al.
CHEMICAL REVIEWS (2022)
Variational Energy Decomposition Analysis of Charge-Transfer Interactions between Metals and Ligands in Carbonyl Complexes
Jingting Han et al.
INORGANIC CHEMISTRY (2021)
Metal-CO Bonding in Mononuclear Transition Metal Carbonyl Complexes
Gernot Frenking et al.
JACS AU (2021)
Synthesis and reactivity of iridium complexes of a macrocyclic PNP pincer ligand
Thomas M. Hood et al.
DALTON TRANSACTIONS (2021)
Variational Forward-Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular Properties
Matthias Loipersberger et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Understanding chemical reactivity using the activation strain model
Pascal Vermeeren et al.
NATURE PROTOCOLS (2020)
TRAVIS-A free analyzer for trajectories from molecular simulation
M. Brehm et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Terminal Alkyne Coupling Reactions Through a Ring: Effect of Ring Size on Rate and Regioselectivity
Caroline M. Storey et al.
CHEMISTRY-A EUROPEAN JOURNAL (2020)
Oxidative Addition of a Mechanically Entrapped C(sp)-C(sp) Bond to a Rhodium(I) Pincer Complex
Baptiste Leforestier et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)
The Nature of Nonclassical Carbonyl Ligands Explained by Kohn-Sham Molecular Orbital Theory
Stephanie C. C. van Der Lubbe et al.
CHEMISTRY-A EUROPEAN JOURNAL (2020)
Synthesis and rhodium complexes of macrocyclic PNP and PONOP pincer ligands
Thomas M. Hood et al.
DALTON TRANSACTIONS (2020)
Reactions of Rh(PNP) pincer complexes with terminal alkynes: homocoupling through a ring or not at all
Thomas M. Hood et al.
DALTON TRANSACTIONS (2020)
Electronic structure calculations permit identification of the driving forces behind frequency shifts in transition metal monocarbonyls
Elliot Rossomme et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
Synthesis and group 9 complexes of macrocyclic PCP and POCOP pincer ligands
Baptiste Leforestier et al.
DALTON TRANSACTIONS (2020)
A shape changing tandem Rh(CNC) catalyst: preparation of bicyclo[4.2.0]octa-1,5,7-trienes from terminal aryl alkynes
Caroline M. Storey et al.
CHEMICAL SCIENCE (2020)
Quantifying the Donor Strength of Ligand-Stabilized Main Group Fragments
Leon Maser et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)
Probing the Donor Properties of Pincer Ligands Using Rhodium Carbonyl Fragments: An Experimental and Computational Case Study
Gemma L. Parker et al.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (2019)
Energy decomposition analysis
Lili Zhao et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
Terminal Alkyne Coupling Reactions through a Ring: Mechanistic Insights and Regiochemical Switching
Caroline M. Storey et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2018)
Impact of the Ligand Flexibility and Solvent on the O-O Bond Formation Step in a Highly Active Ruthenium Water Oxidation Catalyst
Nitish Govindarajan et al.
INORGANIC CHEMISTRY (2018)
Rhodium Complexes Bearing PAIP Pincer Ligands
Naofumi Hara et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)
Divergent stereoisomers of molybdenum carbonyl complexes of NHC-based pincer ligands
Samantha L. Apps et al.
POLYHEDRON (2018)
How does the Environment Influence a Given Cation? A Systematic Investigation of [Co(CO)5]+ in Gas Phase, Solution, and Solid State
Stefan C. Meier et al.
CHEMISTRY-A EUROPEAN JOURNAL (2018)
Rhodium(III) and Iridium(III) Complexes of a NHC-Based Macrocycle: Persistent Weak Agostic Interactions and Reactions with Dihydrogen
Matthew R. Gyton et al.
ORGANOMETALLICS (2018)
Role of Water, CO2, and Noninnocent Ligands in the CO2Hydrogenation to Formate by an Ir(lll) PNP Pincer Catalyst Evaluated by Static-DFT and ab Initio Molecular Dynamics under Reaction Conditions
C. S. Praveen et al.
ORGANOMETALLICS (2017)
Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain Model
F. Matthias Bickelhaupt et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)
Well-defined coinage metal transfer agents for the synthesis of NHC-based nickel, rhodium and palladium macrocycles
Rhiann E. Andrew et al.
DALTON TRANSACTIONS (2016)
How pi back-donation quantitatively controls the CO stretching response in classical and non-classical metal carbonyl complexes
Giovanni Bistoni et al.
CHEMICAL SCIENCE (2016)
Measuring Electric Fields and Noncovalent Interactions Using the Vibrational Stark Effect
Stephen D. Fried et al.
ACCOUNTS OF CHEMICAL RESEARCH (2015)
Comparison of the Electronic Properties of Diarylamido-Based PNZ Pincer Ligands: Redox Activity at the Ligand and Donor Ability Toward the Metal
Jillian J. Davidson et al.
INORGANIC CHEMISTRY (2015)
Coordination Induced Atropisomerism in an NHC-Based Rhodium Macrocycle
Rhiann E. Andrew et al.
ORGANOMETALLICS (2015)
Synthesis and Reactivity of NHC-Based Rhodium Macrocycles
Rhiann E. Andrew et al.
INORGANIC CHEMISTRY (2015)
Synthesis, structure and dynamics of NHC-based palladium macrocycles
Rhiann E. Andrew et al.
DALTON TRANSACTIONS (2014)
The chemical bond in external electric fields: Energies, geometries, and vibrational Stark shifts of diatomic molecules
Shahin Sowlati-Hashjin et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Ligand-assisted nickel-catalysed sp3-sp3 homocoupling of unactivated alkyl bromides and its application to the active template synthesis of rotaxanes
Stephen M. Goldup et al.
CHEMICAL SCIENCE (2010)
A Combined Charge and Energy Decomposition Scheme for Bond Analysis
Mariusz P. Mitoraj et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Synthesis of (NHC)Rh(cod)Cl and (NHC)RhCl(CO)2 complexes - Translation of the Rh- into the Ir-scale for the electronic properties of NHC ligands
Stefanie Wolf et al.
JOURNAL OF ORGANOMETALLIC CHEMISTRY (2009)
BLOCK-LOCALIZED WAVEFUNCTION ENERGY DECOMPOSITION (BLW-ED) ANALYSIS OF σ/π INTERACTIONS IN METAL-CARBONYL BONDING
Kazuhito Nakashima et al.
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY (2008)
Determination of N-heterocyclic carbene (NHC) steric and electronic parameters using the [(NHC)Ir(CO)2Cl] system
Roy A. Kelly et al.
ORGANOMETALLICS (2008)
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
Joost VandeVondele et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Vibrational stark effects on carbonyl, nitrile, and nitrosyl compounds including heme ligands, CO, CN, and NO, studied with density functional theory
SD Dalosto et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Optimized slater-type basis sets for the elements 1-118
E Van Lenthe et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
Chemistry with ADF
G te Velde et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)
Share Paper
