Tracking C–H activation with orbital resolution

Capturing Atom-Specific Electronic Structural Dynamics of Transition-Metal Complexes with Ultrafast Soft X-Ray Spectroscopy

(2022) Raphael M. Jay et al.   Annual Review of Physical Chemistry

Binding methane to a metal centre

(2022) James. D. Watson et al.   Nature Chemistry

Software update: The ORCA program system—Version 5.0

(2022) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

The Highest Oxidation State of Rhodium: Rhodium(VII) in [RhO 3 ] +

(2022) Mayara da Silva Santos et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Resonant Inelastic X-ray Scattering Calculations of Transition Metal Complexes Within a Simplified Time-Dependent Density Functional Theory Framework

(2021) Daniel R. Nascimento et al.   Journal of Chemical Theory and Computation

Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following

(2021) Vilhjálmur Ásgeirsson et al.   Journal of Chemical Theory and Computation

Coupled Cluster Benchmark of New DFT and Local Correlation Methods: Mechanisms of Hydroarylation and Oxidative Coupling Catalyzed by Ru(II, III) Chloride Carbonyls

(2021) Irena Efremenko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ligand-Field Effects in a Ruthenium(II) Polypyridyl Complex Probed by Femtosecond X-ray Absorption Spectroscopy

(2021) Yujin Kim et al.   Journal of Physical Chemistry Letters

Performance of Localized Coupled Cluster Methods in a Moderately Strong Correlation Regime: Hückel–Möbius Interconversions in Expanded Porphyrins

(2020) Nitai Sylvetsky et al.   Journal of Chemical Theory and Computation

All‐electron scalar relativistic basis sets for the elements Rb–Xe

(2020) Julian D. Rolfes et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Covalency-Driven Preservation of Local Charge Densities in a Metal-to-Ligand Charge-Transfer Excited Iron Photosensitizer

(2019) Raphael M. Jay et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Monitoring the Formation and Reactivity of Organometallic Alkane and Fluoroalkane Complexes with Silanes and Xe Using Time-Resolved X-ray Absorption Fine Structure Spectroscopy

(2019) Stuart A. Bartlett et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]

(2018) Yang Guo et al.   JOURNAL OF CHEMICAL PHYSICS

Disentangling Transient Charge Density and Metal–Ligand Covalency in Photoexcited Ferricyanide with Femtosecond Resonant Inelastic Soft X-ray Scattering

(2018) Raphael M. Jay et al.   Journal of Physical Chemistry Letters

Transient metal-centered states mediate isomerization of a photochromic ruthenium-sulfoxide complex

(2018) Amy A. Cordones et al.   Nature Communications

Selective C–H Activation at a Molecular Rhodium Sigma-Alkane Complex by Solid/Gas Single-Crystal to Single-Crystal H/D Exchange

(2016) F. Mark Chadwick et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Orbital-specific mapping of the ligand exchange dynamics of Fe(CO)5 in solution

(2015) Ph. Wernet et al.   NATURE

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Carbon–Hydrogen Activation of Cycloalkanes by Cyclopentadienylcarbonylrhodium—A Lifetime Enigma

(2014) Amanda L. Pitts et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Simulating Ru L3-Edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers

(2013) Benjamin E. Van Kuiken et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Probing the Electronic Structure of a Photoexcited Solar Cell Dye with Transient X-ray Absorption Spectroscopy

(2012) Benjamin E. Van Kuiken et al.   Journal of Physical Chemistry Letters

Quantitative determination of average rhodium oxidation state by a simple XANES analysis

(2011) Ken-ichi Shimizu et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

C—H Bond Activation in Transition Metal Species from a Computational Perspective

(2010) David Balcells et al.   CHEMICAL REVIEWS

Electrophilic, Ambiphilic, and Nucleophilic C−H Bond Activation: Understanding the Electronic Continuum of C−H Bond Activation Through Transition-State and Reaction Pathway Interaction Energy Decompositions

(2010) Daniel H. Ess et al.   ORGANOMETALLICS

Understanding the factors affecting the activation of alkane by Cp'Rh(CO)2 (Cp' = Cp or Cp*)

(2010) M. W. George et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A Combined Charge and Energy Decomposition Scheme for Bond Analysis

(2009) Mariusz P. Mitoraj et al.   Journal of Chemical Theory and Computation

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics†

(2008) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS