List of works by Gerald Knizia

Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals

scientific article

C(sp3 )-H Bond Activation by Vinylidene Gold(I) Complexes: A Concerted Asynchronous or Stepwise Process?

scientific article

Cationic Gold(I) Diarylallenylidene Complexes: Bonding Features and Ligand Effects

scientific article published on 13 June 2019

Characterization of the Fleeting Hydroxoiron(III) Complex of the Pentadentate TMC-py Ligand.

scientific article

Correction to Characterization of the Fleeting Hydroxoiron(III) Complex of the Pentadentate TMC-py Ligand.

scientific article

Efficient Treatment of Local Meta-generalized Gradient Density Functionals via Auxiliary Density Expansion: The Density Fitting J + X Approximation.

scientific article published on 3 January 2018

Epoxidation of Alkenes by Peracids: From Textbook Mechanisms to a Quantum Mechanically Derived Curly-Arrow Depiction

scientific article published on 12 July 2019

Fast Evaluation of Two-Center Integrals over Gaussian Charge Distributions and Gaussian Orbitals with General Interaction Kernels

scientific article published on 12 March 2020

Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors

scientific article published on 08 February 2021

Molecular integrals from Fast Fourier Transforms (FFT) instead of recurrences: The McMurchie-Davidson case

scientific article published on 01 June 2020

On the Accessible Reaction Channels of Vinyl Gold(I) Species: π- and σ-Pathways.

scientific article published on 7 June 2017

The Pentagonal-Pyramidal Hexamethylbenzene Dication: The Many Shades of Coordination Chemistry at Carbon.

scientific article published on 17 January 2018

Visualizing Complex-Valued Molecular Orbitals

scientific article published on 02 April 2019

cPCET versus HAT: A Direct Theoretical Method for Distinguishing X-H Bond-Activation Mechanisms

scientific article published on 29 August 2018

σ-Noninnocence: Masked Phenyl-Cation Transfer at Formal NiIV

scientific article published on 15 July 2019

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