List of works - Rebecca K Carlson

Bimetallic Cobalt–Dinitrogen Complexes: Impact of the Supporting Metal on N2 Activation

scientific article published on 01 July 2015

Can Multiconfigurational Self-Consistent Field Theory and Density Functional Theory Correctly Predict the Ground State of Metal–Metal-Bonded Complexes?

scientific article published on 10 August 2015

Computationally Guided Discovery of a Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization

scholarly article by Varinia Bernales et al published 7 October 2016 in Journal of Physical Chemistry C

Correction to Multiconfiguration Pair-Density Functional Theory

scientific article published on 21 December 2015

Correction to Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl8(2-).

scientific article published on 15 December 2015

Correction to Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics

scientific article published on 17 December 2015

Correction to “Computationally Guided Discovery of Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization”

scholarly article by Varinia Bernales et al published 10 May 2017 in Journal of Physical Chemistry C

Free-radical copolymerisation of acrylamides, acrylates, and α-olefins

Heterobimetallic Complexes That Bond Vanadium to Iron, Cobalt, and Nickel

scientific article published on 4 December 2015

Influence of Copper Oxidation State on the Bonding and Electronic Structure of Cobalt–Copper Complexes

scientific article published on 09 November 2015

Mechanistic Study of the Production of NOx Gases from the Reaction of Copper with Nitric Acid

scientific article published on 17 November 2020

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

scientific article (publication date: 12 November 2015)

Multiconfiguration Pair-Density Functional Theory

scientific article published in September 2014

Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl8(2-).

scientific article published on 6 August 2015

Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems.

scientific article published on 21 December 2016

Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics

scientific article published on January 2015

On-Top Pair Density as a Measure of Left-Right Correlation in Bond Breaking

scientific article published on 27 June 2017

On-Top Ratio for Atoms and Molecules

scientific article published on 12 September 2019

OpenMolcas: From Source Code to Insight

scientific article published on 01 October 2019

Predicting paramagnetic 1H NMR chemical shifts and state-energy separations in spin-crossover host-guest systems

scientific article published in June 2014

Role of the metal in the bonding and properties of bimetallic complexes involving manganese, iron, and cobalt

scientific article published on 6 November 2013

Separated-pair approximation and separated-pair pair-density functional theory† †Electronic supplementary information (ESI) available: Optimized structures of all molecules. Details of the active spaces used in CASSCF and SP computations. See DOI: 1

scientific article published on 16 December 2015

Structure and bonding of group 4-nickel heterobimetallics supported by 2-(diphenylphosphino)pyrrolide ligands

scientific article published on 8 March 2016

Synthesis and characterization of triply-bonded titanium-iron complexes supported by 2-(diphenylphosphino)pyrrolide ligands

scholarly article by Peter L. Dunn et al published April 2017 in Inorganica Chimica Acta

Synthesis and redox reactivity of a phosphine-ligated dichromium paddlewheel

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

scientific article published in 2023

Tight-Binding Modeling of Uranium in an Aqueous Environment

scientific article published on 27 April 2020

List of works by Rebecca K Carlson