T. Windus

发表

A Component Architecture for High-Performance Scientific Computing

James Arthur Kohl, David E. Bernholdt, Daniel S. Katz, 2006, Int. J. High Perform. Comput. Appl..

.pi.-Bond strengths of H2X:YH2: X = Ge, Sn; Y = C, Si, Ge, Sn

Mark S. Gordon, Theresa L. Windus, M. Gordon, 1992 .

Editorial: Modern Architectures and Their Impact on Electronic Structure Theory.

M. Gordon, T. Windus, 2020, Chemical reviews.

Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient.

Feng Xu, Mark S Gordon, Theresa L Windus, 2012, Journal of chemical theory and computation.

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

Michael W. Schmidt, Theresa L Windus, Michael W Schmidt, 2015, The journal of physical chemistry. A.

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.

Klaus Ruedenberg, T. Windus, K. Ruedenberg, 2016, The Journal of chemical physics.

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.

T. Windus, J. Kindt, W. Hase, 2005, The Journal of chemical physics.

A Quantum Chemistry Concept Inventory for Physical Chemistry Classes

T. Windus, T. Holme, Marilú Dick-Pérez, 2016 .

A coarse-grained model for β-d-glucose based on force matching

Mark S. Gordon, Theresa L. Windus, Yana Kholod, 2012, Theoretical Chemistry Accounts.

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

T. Windus, L. Wheeler, N. Anderson, 2017 .

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

M. Gordon, T. Windus, A. Devarajan, 2011, The journal of physical chemistry. A.

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

Theresa L Windus, David A Dixon, Wibe A de Jong, 2005, The journal of physical chemistry. A.

Nucleation Using the Effective Fragment Potential and Two‐Level Parallelism

M. Gordon, T. Windus, Alexander Gaenko, 2017 .

Structural Trends in Silicon Atranes

Michael W. Schmidt, M. Gordon, T. Windus, 1995 .

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

Jeffery S. Boschen, Takeshi Kobayashi, T. Windus, 2015, Dalton transactions.

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

Edward F. Valeev, M. Gordon, T. Windus, 2016, Journal of chemical theory and computation.

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

P. Piecuch, K. Kowalski, P. Fan, 2006 .

NWChem: Past, present, and future.

T. Straatsma, V. Tipparaju, J. Nieplocha, 2020, The Journal of chemical physics.

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

Mark A. Ratner, Theresa L. Windus, Vitaly A. Rassolov, 1998 .

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

T. Windus, P. Thiel, Da‐Jiang Liu, 2017 .

Nonadiabatic dynamics study of methaniminium with ORMAS: Challenges of incomplete active spaces in dynamics simulations

T. Windus, M. Barbatti, H. Lischka, 2014 .

From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape.

Jonathan M Waldrop, Edward F. Valeev, Jeffery S. Boschen, 2021, Chemical reviews.

5G Enabled Energy Innovation: Advanced Wireless Networks for Science, Workshop Report

Robert Kozma, Franck Cappello, Prasanna Balaprakash, 2020 .

Roadmap on electronic structure codes in the exascale era

J. Chelikowsky, D. Bowler, T. Miyazaki, 2022, Modelling and Simulation in Materials Science and Engineering.

O + C2H4 potential energy surface: excited states and biradicals at the multireference level

T. Windus, H. Lischka, W. Hase, 2012, Theoretical Chemistry Accounts.

Conformations of Organophosphine Oxides.

M. Gordon, T. Windus, F. Zahariev, 2015, The journal of physical chemistry. A.

From the SelectedWorks of Theresa Windus 2006 Ab initio and analytic intermolecular potentials for Ar – CH 3

T. Crawford, T. Windus, W. Hase, 2017 .

Ab initio and analytic intermolecular potentials for Ar-CF4.

T. Windus, W. Hase, Y. Alexeev, 2006, The journal of physical chemistry. A.

A Collaborative Informatics Infrastructure for Multi-Scale Science

Gregor von Laszewski, James D. Myers, Karen Schuchardt, 2004, Proceedings of the Second International Workshop on Challenges of Large Applications in Distributed Environments, 2004. CLADE 2004..

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

T. Windus, H. Lischka, W. Hase, 2009, The journal of physical chemistry. A.

NWChem for Materials Science

Eric J. Bylaska, Theresa L. Windus, David Jarvis Dean, 2003 .

Highly enantioselective zirconium-catalyzed cyclization of aminoalkenes.

T. Windus, A. Ellern, A. Sadow, 2013, Journal of the American Chemical Society.

General atomic and molecular electronic structure system

Mark S. Gordon, Michael W. Schmidt, Kim K. Baldridge, 1993, J. Comput. Chem..

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

T. Windus, Songcheng Xu, A. Ellern, 2014, Dalton transactions.

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

Benjamin P Pritchard, Theresa L Windus, Benjamin P. Pritchard, 2019, J. Chem. Inf. Model..

Basis Set Exchange: A Community Database for Computational Sciences

Jun Li, Karen Schuchardt, Brett T. Didier, 2007, J. Chem. Inf. Model..

Redox Chemistry of Bis(oxazolinyl)cyclopentadienyl and -fluorenyl Rhodium and Iridium Organometallic Compounds

T. Windus, A. Ellern, A. Sadow, 2018, Organometallics.

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

M. Gordon, T. Windus, W. D. de Jong, 2012, Inorganic chemistry.

Intermolecular β-Hydrogen Abstraction in Ytterbium, Calcium, and Potassium Tris(dimethylsilyl)methyl Compounds

Brianna M Upton, T. Windus, A. Ellern, 2013 .

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

T. Windus, R. Harrison, J. Nichols, 2005, The journal of physical chemistry. A.

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

T. Windus, A. Ellern, A. Sadow, 2018, Dalton transactions.

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

T. Windus, A. Ellern, A. Sadow, 2009 .

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

T. Windus, A. Ellern, A. Sadow, 2017, Chemical communications.

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

T. Windus, A. Ellern, A. Sadow, 2017, Angewandte Chemie.

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

T. Windus, Jason S. Chen, Ellie Fought, 2015, The Journal of organic chemistry.

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

David E. Bernholdt, Tjerk P. Straatsma, Robert J. Harrison, 2000 .

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

Jonathan E. Sutton, T. Windus, B. Moyer, 2020, ACS applied materials & interfaces.

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

M. Gordon, T. Windus, B. Moyer, 2016, Inorganic chemistry.

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

Tjerk P. Straatsma, Eric J. Bylaska, Jarek Nieplocha, 2010, Comput. Phys. Commun..

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

Jeffery S. Boschen, John R. Miller, T. Windus, 2017, Physical chemistry chemical physics : PCCP.

Accurate heats of formation and acidities for H3PO4, H2SO4, and H2CO3 from ab initio electronic structure calculations

T. Windus, C. Zhan, D. Dixon, 2005 .

Supplementary Material (ESI) for PCCP This journal is © the Owner Societies 2011 The Energetics of Covalent and Non-covalent Binding in Complexes Containing Phosphate and Cationic Amino Groups

R. Littlefield, V. Tipparaju, J. Nieplocha, 2011 .

Theoretical Investigation of Azaphosphatrane Bases

Michael W. Schmidt, M. Gordon, T. Windus, 1994 .

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

T. Windus, A. Ellern, Aaron C West, 2015, Dalton transactions.

NWChem: Past, present, and future.

Jeffery S. Boschen, Nicholas P. Bauman, T. Straatsma, 2020, The Journal of chemical physics.

Projector-Based Quantum Embedding for Molecular Systems: An Investigation of Three Partitioning Approaches.

Jonathan M Waldrop, N. Govind, T. Windus, 2021, The journal of physical chemistry. A.

Ab initio and analytic intermolecular potentials for Ar–CH3OH

T. Crawford, T. Windus, W. Hase, 2006 .

Implementation of dynamical nucleation theory with quantum potentials

Theresa L. Windus, Lonnie D. Crosby, Shawn M. Kathmann, 2009, J. Comput. Chem..

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

Upakarasamy Lourderaj, Theresa L Windus, Yu Zhuang, 2007, The Journal of chemical physics.

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

Brett M. Bode, Andrey Asadchev, Veerendra Allada, 2010, Journal of chemical theory and computation.

O + C2H4 potential energy surface: lowest-lying singlet at the multireference level

T. Windus, H. Lischka, W. Hase, 2012, Theoretical Chemistry Accounts.

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

Hans Lischka, Theresa L Windus, Wibe A de Jong, 2012, The Journal of chemical physics.

Can ORMAS be used for nonadiabatic coupling calculations? SiCH4 and butadiene contours

T. Windus, Aaron C West, 2012, Theoretical Chemistry Accounts.

Singlet and triplet potential surfaces for the O2+C2H4 reaction.

T. Windus, H. Lischka, W. Hase, 2010, The Journal of chemical physics.

Strange bonding in a parallel world

T. Windus, 1993 .

Size Dependence of S-bonding on (111) Facets of Cu Nanoclusters

T. Windus, Da‐Jiang Liu, Jiyoung Lee, 2016 .

NWChem: New Functionality

Tjerk P. Straatsma, Eric J. Bylaska, So Hirata, 2003, International Conference on Computational Science.

Parallel algorithm for integral transformations and GUGA MCSCF

Mark S. Gordon, Michael W. Schmidt, Theresa L. Windus, 1994 .

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

Masha Sosonkina, Vaibhav Sundriyal, Theresa L Windus, 2019, J. Comput. Chem..

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

Masha Sosonkina, Vaibhav Sundriyal, Theresa L. Windus, 2017, J. Comput. Chem..

Correlation Energy Extrapolation by Many-Body Expansion.

Jeffery S. Boschen, T. Windus, K. Ruedenberg, 2017, The journal of physical chemistry. A.

Power profiling and evaluating the effect of frequency scaling on NWChem

Masha Sosonkina, Vaibhav Sundriyal, Theresa L. Windus, 2016, SpringSim.

Accurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C2

Theresa L. Windus, Klaus Ruedenberg, Jeffery S. Boschen, 2014, Theoretical Chemistry Accounts.

A Collaborative Informatics Infrastructure for Multi-Scale Science

Gregor von Laszewski, James D. Myers, Karen Schuchardt, 2004, Proceedings of the Second International Workshop on Challenges of Large Applications in Distributed Environments, 2004. CLADE 2004..

Performance Metrics for High End Computing

Jeffrey S. Vetter, Theresa L. Windus, Brent Gorda, 2003 .

Rationally designed rare earth separation by selective oxalate solubilization.

T. Windus, V. Smetana, A. Mudring, 2020, Chemical communications.

Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx

Álvaro Vázquez-Mayagoitia, Chao Yang, Douglas Doerfler, 2021, Parallel Comput..

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

T. Windus, Marilú Dick-Pérez, 2017, The journal of physical chemistry. A.

Exascale applications: skin in the game

Katherine Yelick, Rick Stevens, William J. Rider, 2020, Philosophical Transactions of the Royal Society A.

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

Rui Sun, William L. Hase, Theresa L. Windus, 2014, Comput. Phys. Commun..

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.

Zachary L Glick, Andrew C. Simmonett, Levi N. Naden, 2021, The Journal of chemical physics.

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

Masha Sosonkina, Alexander Gaenko, Mark S Gordon, 2013, Journal of chemical theory and computation.

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

Mark S. Gordon, Theresa L. Windus, Emily A. Carter, 2014, Comput. Phys. Commun..

POSTER: Utilizing dataflow-based execution for coupled cluster methods

Thomas Hérault, George Bosilca, Jack J. Dongarra, 2014, 2014 IEEE International Conference on Cluster Computing (CLUSTER).

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

P. Piecuch, K. Kowalski, S. Hirata, 2005, The Journal of chemical physics.

Performance and implementation of distributed data CPHF and SCF algorithms

Mark S. Gordon, Michael W. Schmidt, Theresa L. Windus, 2002, Proceedings. IEEE International Conference on Cluster Computing.

Pinnacle: An approach toward object oriented quantum chemistry

Theresa L. Windus, John A. Pople, J. Pople, 1995 .

Parallel algorithm for SCF analytic Hessians. I. Small scale algorithm

Mark S. Gordon, Michael W. Schmidt, Theresa L. Windus, 1993 .

High performance computations using dynamical nucleation theory

Theresa L. Windus, Lonnie D. Crosby, Shawn M. Kathmann, 2008 .

Evaluating effects of application based and automatic energy saving strategies on NWChem

Masha Sosonkina, Vaibhav Sundriyal, Theresa L. Windus, 2017, SpringSim.

A Conformational Study of the Influence of Vibrations on Conduction in Molecular Wires

M. Ratner, T. Windus, V. Mujica, 1998 .

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

Upakarasamy Lourderaj, Theresa L Windus, T. Windus, 2007, Journal of the American Chemical Society.

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

T. Windus, P. Thiel, Jiyoung Lee, 2016, The Journal of chemical physics.

Ab initio study of molecular interactions in cellulose Iα.

Xiaolin Cheng, Mark S Gordon, Theresa L Windus, 2013, The journal of physical chemistry. B.

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

T. Windus, G. Kraus, Ellie Fought, 2020, ACS omega.

Coinage Metal–Sulfur Complexes: Stability on Metal(111) Surfaces and in the Gas Phase

T. Windus, P. Thiel, Jiyoung Lee, 2019, The Journal of Physical Chemistry C.

A New Twist on Pseudorotation

Mark S. Gordon, Theresa L. Windus, Larry P. Davis, 1991 .

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

Cecilia Clementi, Daniel G A Smith, T Daniel Crawford, 2018, The Journal of chemical physics.

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

Mark S. Gordon, Theresa L. Windus, Federico Zahariev, 2017, J. Chem. Inf. Model..

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

Mark S Gordon, Theresa L Windus, Monica H Lamm, 2013, The Journal of chemical physics.

On the formation of "hypercoordinated" uranyl complexes.

M. Gordon, T. Windus, W. D. de Jong, 2011, Inorganic chemistry.

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

T. Windus, P. Thiel, Jiyoung Lee, 2019, Physical chemistry chemical physics : PCCP.

Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory.

Jonathan M Waldrop, Edward F. Valeev, David B. Williams-Young, 2023, The Journal of chemical physics.

Stability of M3S3 complexes on fcc M(111) surfaces: M = Au, Ag, Cu, and Ni

T. Windus, P. Thiel, Jiyoung Lee, 2018, Surface Science.

A parallel distributed data CPHF algorithm for analytic Hessians

Mark S. Gordon, Michael W. Schmidt, Theresa L. Windus, 2007, J. Comput. Chem..

Very Large Scale Computations of the Free Energies of Eight Low-Lying Structures of Arginine in the Gas Phase

J. Simons, T. Windus, R. Gdanitz, 2004 .

A Component Architecture for High-Performance Scientific Computing

J. Nieplocha, J. Kohl, D. Katz, 2006, Int. J. High Perform. Comput. Appl..

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

Edward F. Valeev, M. Gordon, T. Windus, 2014, Journal of chemical theory and computation.

A Perspective on Sustainable Computational Chemistry Software Development and Integration

Edward F. Valeev, Maricris L. Mayes, David B. Williams-Young, 2023, Journal of chemical theory and computation.

Applications of Parallel GAMESS

Mark S. Gordon, Michael W. Schmidt, Kim K. Baldridge, 1995 .

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

Michael W. Schmidt, T. Windus, Emily A Hull, 2015, The journal of physical chemistry. A.

Components for integral evaluation in quantum chemistry

Theresa L. Windus, Joseph P. Kenny, Curtis L. Janssen, 2008, J. Comput. Chem..