List of works - Theresa L. Windus

6-31G* basis set for atoms K through Zn

scientific article published on 22 July 1998

A Collaborative Informatics Infrastructure for Multi-Scale Science

article

A Component Architecture for High-Performance Scientific Computing

article

A collaborative informatics infrastructure for multi-scale science

A direct dynamics trajectory study of F- + CH(3)OOH reactive collisions reveals a major non-IRC reaction path

scientific article published on 21 July 2007

A parallel distributed data CPHF algorithm for analytic Hessians

scientific article

Ab initio and analytic intermolecular potentials for Ar-CF4

scientific article published on 01 March 2006

Ab initio and analytic intermolecular potentials for Ar-CH(3)OH

scientific article published on 20 September 2006

Ab initio study of molecular interactions in cellulose Iα.

scientific article published on 28 August 2013

Active-space coupled-cluster study of electronic states of Be3.

scientific article published in August 2005

Applications of Parallel GAMESS

Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure

scientific article published on 4 December 2013

Automated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods

scientific article published in 2005

Basis Set Exchange: A Community Database for Computational Sciences

scientific article (publication date: May 2007)

Catalytic conversion reactions in nanoporous systems with concentration-dependent selectivity: Statistical mechanical modeling

scientific article

Cerium-Catalyzed Hydrosilylation of Acrylates to Give α-Silyl Esters

article

Cerium-Catalyzed Hydrosilylation of Acrylates to Give α-Silyl Esters.

scientific article

Characterization of Silicon Nanocrystal Surfaces by Multidimensional Solid-State NMR Spectroscopy

scientific article published on 11 December 2017

Cobalt(ii) acyl intermediates in carbon-carbon bond formation and oxygenation

scientific article published on 01 September 2018

Comparison of S-adsorption on (111) and (100) facets of Cu nanoclusters.

scientific article published in October 2016

Complexation of the carbonate, nitrate, and acetate anions with the uranyl dication: density functional studies with relativistic effective core potentials.

scientific article

Component-based integration of chemistry and optimization software

scientific article

Components for integral evaluation in quantum chemistry

scientific article published in March 2008

Computational Study of the Malonic Acid Tautomerization Products in Highly Concentrated Particles

scientific article

Computational and NMR Spectroscopic Evidence for Stereochemistry-Dependent Conformations of 2,2,6,6-Tetramethylpiperidinyl-Masked 1,2-Diols

scientific article published on 07 October 2015

Computer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide Extractants

scientific article published on 17 February 2016

Conformations of Organophosphine Oxides

scientific article published on 17 July 2015

Correction: Escape of anions from geminate recombination in THF due to charge delocalization

scientific article

Correlation Energy Extrapolation by Many-Body Expansion

scientific article published on 9 January 2017

Density functional studies on the complexation and spectroscopy of uranyl ligated with acetonitrile and acetone derivatives.

scientific article published in November 2009

Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) Method

scientific article published on 31 October 2012

Developing a Computational Chemistry Framework for the Exascale Era

scientific article

Direct Synthesis of the Phenanthroviridone Skeleton Using a Highly Regioselective Nitroquinone Diels-Alder Reaction

scientific article published on 17 April 2020

Direct dynamics simulation of dioxetane formation and decomposition via the singlet ·O-O-CH2-CH2· biradical: non-RRKM dynamics

scientific article published on 01 July 2012

Direct dynamics simulations using Hessian-based predictor-corrector integration algorithms.

scientific article published in January 2007

Editorial: Modern Architectures and Their Impact on Electronic Structure Theory

scientific article published on 01 September 2020

Effect of the Ar-Ni(s) potential on the cross section for Ar+CH4/Ni{111} collision-induced desorption and the need for a more accurate CH4/Ni{111} potential

scientific article published on 01 January 2005

Enhanced nanostructure dynamics on Au(111) with adsorbed S due to Au-S complex formation

scientific article published on 28 December 2020

Escape of anions from geminate recombination in THF due to charge delocalization.

scientific article published in December 2017

Evaluation of coarse-grained mapping schemes for polysaccharide chains in cellulose.

scientific article published in June 2013

Exascale applications: skin in the game

scientific article published on 20 January 2020

Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient

scientific article published on 23 October 2012

Gas phase computational studies on the competition between nitrile and water ligands in uranyl complexes.

scientific article published on August 2010

General atomic and molecular electronic structure system

article

High performance computational chemistry: An overview of NWChem a distributed parallel application

article

Highly Enantioselective Zirconium-Catalyzed Cyclization of Aminoalkenes

scientific article published on 30 April 2013

Implementation of dynamical nucleation theory effective fragment potentials method for modeling aerosol chemistry

scientific article published on 10 November 2011

Implementation of dynamical nucleation theory with quantum potentials.

scientific article published in April 2009

Improving efficiency of semi-direct møller-plesset second-order perturbation methods through oversubscription on multiple nodes

scientific article published on 04 June 2019

Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method

scientific article

Metadata in the Collaboratory for Multi-Scale Chemical Science ⬇️

conference paper

Mild partial deoxygenation of esters catalyzed by an oxazolinylborate-coordinated rhodium silylene

scientific article published on 17 August 2015

Molecular Recognition at Mineral Interfaces: Implications for the Beneficiation of Rare Earth Ores

scientific article published on 31 March 2020

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

article

NWChem: Past, present, and future

scientific article published on 01 May 2020

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community

scientific article published on 24 October 2019

O((3)P) + C(2)H(4) potential energy surface: study at the multireference level.

scientific article published in November 2009

On the Formation of “Hypercoordinated” Uranyl Complexes

article

Oxygen insertion reactions of mixed N-heterocyclic carbene-oxazolinylborato zinc alkyl complexes

scientific article published on 01 October 2014

ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data

scientific article

Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science

scientific article published on 01 November 2018

Photodynamics simulations of thymine: relaxation into the first excited singlet state

scientific article published in November 2009

Preface: Mark S. Gordon.

scientific article published in April 2017

Rapid and ordered carbonylation and oxygenation of a cobalt(ii) methyl

scientific article published on 22 September 2017

Rationally designed rare earth separation by selective oxalate solubilization

scientific article published on 03 September 2020

Roles of acetone and diacetone alcohol in coordination and dissociation reactions of uranyl complexes.

scientific article published on 12 November 2012

Saving time and energy with oversubscription and semi-direct Møller-Plesset second order perturbation methods

scientific article published in April 2017

Shared-memory parallelization of a local correlation multi-reference CI program

Singlet and triplet potential surfaces for the O2+C2H4 reaction

scientific article published on November 2010

Spin-Free [2]R12 Basis Set Incompleteness Correction to the Local Multireference Configuration Interaction and the Local Multireference Average Coupled Pair Functional Methods

scientific article published on 09 June 2016

Stabilization of X–Au–X Complexes on the Au(111) Surface: A Theoretical Investigation and Comparison of X = S, Cl, CH3S, and SiH3S

Structure, bonding, and ligand-based reactions of zwitterionic boratoiridium(I) complexes with oxazolinyl scorpionate ligands

Sulfur adsorption on coinage metal(100) surfaces: propensity for metal-sulfur complex formation relative to (111) surfaces

scientific article published on 01 December 2019

Temperature scaling method for Markov chains

scientific article published on 01 January 2009

The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study

scientific article published on March 2016

Thermodynamic properties of the C5, C6, and C8 n-alkanes from ab initio electronic structure theory

scientific article published on 01 August 2005

UV-visible spectroscopy of macrocyclic alkyl, nitrosyl and halide complexes of cobalt and rhodium. Experiment and calculation.

scientific article published in February 2015

Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units.

scientific article published in March 2010

Valence Virtual Orbitals: An Unambiguous ab Initio Quantification of the LUMO Concept

scientific article published on 2 October 2015

List of works by Theresa L. Windus

6-31G* basis set for atoms K through Zn

A Collaborative Informatics Infrastructure for Multi-Scale Science

A Component Architecture for High-Performance Scientific Computing

A collaborative informatics infrastructure for multi-scale science

A direct dynamics trajectory study of F- + CH(3)OOH reactive collisions reveals a major non-IRC reaction path

A parallel distributed data CPHF algorithm for analytic Hessians

Ab initio and analytic intermolecular potentials for Ar-CF4

Ab initio and analytic intermolecular potentials for Ar-CH(3)OH

Ab initio study of molecular interactions in cellulose Iα.

Active-space coupled-cluster study of electronic states of Be3.

Applications of Parallel GAMESS

Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure

Automated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods

Basis Set Exchange: A Community Database for Computational Sciences

Catalytic conversion reactions in nanoporous systems with concentration-dependent selectivity: Statistical mechanical modeling

Cerium-Catalyzed Hydrosilylation of Acrylates to Give α-Silyl Esters

Cerium-Catalyzed Hydrosilylation of Acrylates to Give α-Silyl Esters.

Characterization of Silicon Nanocrystal Surfaces by Multidimensional Solid-State NMR Spectroscopy

Cobalt(ii) acyl intermediates in carbon-carbon bond formation and oxygenation

Comparison of S-adsorption on (111) and (100) facets of Cu nanoclusters.

Complexation of the carbonate, nitrate, and acetate anions with the uranyl dication: density functional studies with relativistic effective core potentials.

Component-based integration of chemistry and optimization software

Components for integral evaluation in quantum chemistry

Computational Study of the Malonic Acid Tautomerization Products in Highly Concentrated Particles

Computational and NMR Spectroscopic Evidence for Stereochemistry-Dependent Conformations of 2,2,6,6-Tetramethylpiperidinyl-Masked 1,2-Diols

Computer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide Extractants

Conformations of Organophosphine Oxides

Correction: Escape of anions from geminate recombination in THF due to charge delocalization

Correlation Energy Extrapolation by Many-Body Expansion

Density functional studies on the complexation and spectroscopy of uranyl ligated with acetonitrile and acetone derivatives.

Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) Method

Developing a Computational Chemistry Framework for the Exascale Era

Direct Synthesis of the Phenanthroviridone Skeleton Using a Highly Regioselective Nitroquinone Diels-Alder Reaction

Direct dynamics simulation of dioxetane formation and decomposition via the singlet ·O-O-CH2-CH2· biradical: non-RRKM dynamics

Direct dynamics simulations using Hessian-based predictor-corrector integration algorithms.

Editorial: Modern Architectures and Their Impact on Electronic Structure Theory

Effect of the Ar-Ni(s) potential on the cross section for Ar+CH4/Ni{111} collision-induced desorption and the need for a more accurate CH4/Ni{111} potential

Enhanced nanostructure dynamics on Au(111) with adsorbed S due to Au-S complex formation

Escape of anions from geminate recombination in THF due to charge delocalization.

Evaluation of coarse-grained mapping schemes for polysaccharide chains in cellulose.

Exascale applications: skin in the game

Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient

Gas phase computational studies on the competition between nitrile and water ligands in uranyl complexes.

General atomic and molecular electronic structure system

High performance computational chemistry: An overview of NWChem a distributed parallel application

Highly Enantioselective Zirconium-Catalyzed Cyclization of Aminoalkenes

Implementation of dynamical nucleation theory effective fragment potentials method for modeling aerosol chemistry

Implementation of dynamical nucleation theory with quantum potentials.

Improving efficiency of semi-direct møller-plesset second-order perturbation methods through oversubscription on multiple nodes

Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method

Metadata in the Collaboratory for Multi-Scale Chemical Science ⬇️

Mild partial deoxygenation of esters catalyzed by an oxazolinylborate-coordinated rhodium silylene

Molecular Recognition at Mineral Interfaces: Implications for the Beneficiation of Rare Earth Ores

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

NWChem: Past, present, and future

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community

O((3)P) + C(2)H(4) potential energy surface: study at the multireference level.

On the Formation of “Hypercoordinated” Uranyl Complexes

Oxygen insertion reactions of mixed N-heterocyclic carbene-oxazolinylborato zinc alkyl complexes

ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data

Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science

Photodynamics simulations of thymine: relaxation into the first excited singlet state

Preface: Mark S. Gordon.

Rapid and ordered carbonylation and oxygenation of a cobalt(ii) methyl

Rationally designed rare earth separation by selective oxalate solubilization

Roles of acetone and diacetone alcohol in coordination and dissociation reactions of uranyl complexes.

Saving time and energy with oversubscription and semi-direct Møller-Plesset second order perturbation methods

Shared-memory parallelization of a local correlation multi-reference CI program

Singlet and triplet potential surfaces for the O2+C2H4 reaction

Spin-Free [2]R12 Basis Set Incompleteness Correction to the Local Multireference Configuration Interaction and the Local Multireference Average Coupled Pair Functional Methods

Stabilization of X–Au–X Complexes on the Au(111) Surface: A Theoretical Investigation and Comparison of X = S, Cl, CH3S, and SiH3S

Structure, bonding, and ligand-based reactions of zwitterionic boratoiridium(I) complexes with oxazolinyl scorpionate ligands

Sulfur adsorption on coinage metal(100) surfaces: propensity for metal-sulfur complex formation relative to (111) surfaces

Temperature scaling method for Markov chains

The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study

Thermodynamic properties of the C5, C6, and C8 n-alkanes from ab initio electronic structure theory

UV-visible spectroscopy of macrocyclic alkyl, nitrosyl and halide complexes of cobalt and rhodium. Experiment and calculation.

Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units.

Valence Virtual Orbitals: An Unambiguous ab Initio Quantification of the LUMO Concept