List of works - Keith V. Lawler

A 70-Year-Old Mystery in Technetium Chemistry Explained by the New Technetium Polyoxometalate [H7O3]4[Tc20O68] ⋅ 4H2O

scholarly article

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

article

An Atomistic Understanding of the Unusual Thermal Behavior of the Molecular Oxide Tc2O7

scientific article published on 22 April 2019

An efficient basis set representation for calculating electrons in molecules

scientific article published on 27 April 2016

Anomalous Conductivity in the Rutile Structure Driven by Local Disorder

scientific article published on 28 August 2019

Approximate spin-projected broken symmetry energies from optimized orbitals that are unrestricted in active pairs

scientific article published in October 2011

Assessing zeolite frameworks for noble gas separations through a joint experimental and computational approach

scientific article published in March 2016

Capturing the Details of N2 Adsorption in Zeolite X Using Stroboscopic Isotope Contrasted Neutron Total Scattering

Carbon content drives high temperature superconductivity in a carbonaceous sulfur hydride below 100 GPa

scientific article published in 2022

Coexistence of metamagnetism and slow relaxation of magnetization in ammonium hexafluoridorhenate

scientific article published on 2 February 2021

Colossal Density-Driven Resistance Response in the Negative Charge Transfer Insulator MnS 2

scientific article published on 30 June 2021

Correlating the chronology and local structure of energy materials

scientific article published in December 2017

Coupled Cluster Valence Bond Method: Efficient Computer Implementation and Application to Multiple Bond Dissociations and Strong Correlations in the Acenes.

scientific article published in May 2014

Covalency is Frustrating: LaSnO and the Nature of Bonding in Pyrochlores under High Pressure-Temperature Conditions

article

Decoupling Lattice and Magnetic Instabilities in Frustrated CuMnO 2

scientific article published on 31 March 2021

Dispersion interactions in proposed covalent superhydride superconductors

scientific article published on 18 January 2022

Ditechnetium Heptoxide Revisited: Solid-State, Gas-Phase, and Theoretical Studies

scientific article published on 4 October 2016

Electronic origins of the giant volume collapse in the pyrite mineral MnS2

Evaluating the Selectivity of Sorbents for Noble Gas Separations across a Range of Temperatures, Loadings, and Gas Compositions

scientific article published on 29 November 2016

Exploring the competition between localization and delocalization of the neutral soliton defect in polyenyl chains with the orbital optimized second order opposite spin method

scientific article published in February 2012

Hydrogen Uptake on Coordinatively Unsaturated Metal Sites in VSB-5: Strong Binding Affinity Leading to High-Temperature D2/H2 Selectivity.

scientific article published on 17 November 2017

Implementation of fixed-nuclei polyatomic MCTDHF capability and the future with nuclear motion

scientific article published on 7 September 2015

Molecular and Electronic Structures of M2O7 (M = Mn, Tc, Re).

scientific article

Nanoporous metal formates for krypton/xenon separation.

scientific article published in December 2013

Negative thermal bond expansion of a molecular solid, Tc 2 O 7

scientific article published on 26 May 2017

Noble Gas Adsorption in Copper Trimesate, HKUST-1: An Experimental and Computational Study

On the importance of a precise crystal structure for simulating gas adsorption in nanoporous materials

scientific article published on 01 July 2015

Orbitals that are unrestricted in active pairs for generalized valence bond coupled cluster methods

scientific article published in March 2010

Postaragonite phases of CaCO 3 at lower mantle pressures

scientific article published on 31 January 2018

Predicting partial atomic charges in siliceous zeolites

scientific article published in March 2019

Preparation and characterization of benzotriazolium perrhenate

scientific article published in December 2019

Pressure-induced metallization and 3d-like behavior in TcS 2

scientific article published in 2022

Prevalence of pretransition disordering in the rutile-to- CaCl 2 phase transition of GeO 2

scientific article published on 25 October 2021

Publisher Correction: Room-temperature superconductivity in a carbonaceous sulfur hydride

correction of a later retracted scientific article

Qualitative failure of a multiconfiguration method in prolate spheroidal coordinates in calculating dissociative photoionization of H 2 +

scientific article published on 9 June 2015

RETRACTED ARTICLE: Evidence of near-ambient superconductivity in a N-doped lutetium hydride

retracted paper

RETRACTED ARTICLE: Room-temperature superconductivity in a carbonaceous sulfur hydride

retracted scientific article

Response of the mode Grüneisen parameters with anisotropic compression: A pressure and temperature dependent Raman study of β -Sn

scientific article published on 23 November 2020

Retraction Note: Room-temperature superconductivity in a carbonaceous sulfur hydride

retraction notice

Revisiting the structure and synthesis of technetium heptoxide

scientific article published on 28 August 2016

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

scientific article published on 28 August 2021

Symmetry breaking in benzene and larger aromatic molecules within generalized valence bond coupled cluster methods.

scientific article published in January 2008

Synthesis and chemical stability of technetium nitrides

scientific article published in 2021

Synthesis of Yttrium Superhydride Superconductor with a Transition Temperature up to 262 K by Catalytic Hydrogenation at High Pressures