Search filters

List of works by Eric J Bylaska

Association of Defects and Zinc in Hematite

scientific article published on 14 November 2019

Corresponding Orbitals Derived from Periodic Bloch States for Electron Transfer Calculations of Transition Metal Oxides

scientific article published on 05 July 2018

Downfolding of many-body Hamiltonians using active-space models: Extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms

scientific article published on 01 July 2019

Iron Vacancies Accommodate Uranyl Incorporation into Hematite

scientific article published on 23 May 2018

NWChem: Past, present, and future

scientific article published on 01 May 2020

Reduction of 1,2,3-trichloropropane (TCP): pathways and mechanisms from computational chemistry calculations

scientific article published on 28 January 2020

Time Domain Simulations of Single Molecule Raman Scattering

scientific article published on 05 September 2018

Toward Quantum Computing for High-Energy Excited States in Molecular Systems: Quantum Phase Estimations of Core-Level States

scientific article published on 17 December 2020

Using Atom Dynamics to Map the Defect Structure Around an Impurity in Nano-Hematite

scientific article published on 25 November 2020

Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations

scientific article published on 31 March 2017

Paulina is supported by:

About Paulina

Help