Theresa Windus
#119,888
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American chemist
Theresa Windus's AcademicInfluence.com Rankings
Theresa Winduschemistry Degrees
Chemistry
#5016
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#6118
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Computational Chemistry
#57
World Rank
#57
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Chemistry
Why Is Theresa Windus Influential?
(Suggest an Edit or Addition)According to Wikipedia, Theresa Lynn Windus is an American chemist who is a distinguished professor at Iowa State University and the Ames Laboratory. Her research involves the development and use of high performance computational chemistry methods to tackle environmental challenges, including the development of new catalysts and renewable energy sources. She was elected a Fellow of the American Chemical Society in 2020.
Theresa Windus's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- General atomic and molecular electronic structure system (1993) (16283)
- NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations (2010) (4071)
- Basis Set Exchange: A Community Database for Computational Sciences (2007) (2401)
- 6-31G * basis set for atoms K through Zn (1998) (1460)
- New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community (2019) (773)
- High performance computational chemistry: An overview of NWChem a distributed parallel application (2000) (582)
- NWChem: Past, present, and future. (2020) (269)
- A Component Architecture for High-Performance Scientific Computing (2006) (264)
- A direct dynamics trajectory study of F- + CH(3)OOH reactive collisions reveals a major non-IRC reaction path. (2007) (118)
- Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units. (2010) (91)
- Complexation of the carbonate, nitrate, and acetate anions with the uranyl dication: density functional studies with relativistic effective core potentials. (2005) (87)
- A New, Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials for Time-Dependent Density Functional Theory (2003) (86)
- Photodynamics simulations of thymine: relaxation into the first excited singlet state. (2009) (78)
- The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory (2014) (78)
- .pi.-Bond strengths of H2X:YH2: X = Ge, Sn; Y = C, Si, Ge, Sn (1992) (74)
- Metadata in the Collaboratory for Multi-Scale Chemical Science (2003) (71)
- A Collaborative Informatics Infrastructure for Multi-Scale Science (2004) (69)
- Highly enantioselective zirconium-catalyzed cyclization of aminoalkenes. (2013) (68)
- Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science. (2018) (66)
- Structural Trends in Silicon Atranes (1995) (61)
- Thermodynamic properties of the C5, C6, and C8 n-alkanes from ab initio electronic structure theory. (2005) (61)
- Exascale applications: skin in the game (2020) (60)
- Active-space coupled-cluster study of electronic states of Be3. (2005) (57)
- Intermolecular β-Hydrogen Abstraction in Ytterbium, Calcium, and Potassium Tris(dimethylsilyl)methyl Compounds (2013) (54)
- Automated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods (2006) (50)
- O + C2H4 potential energy surface: lowest-lying singlet at the multireference level (2012) (47)
- Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient. (2012) (46)
- Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method. (2012) (44)
- A Conformational Study of the Influence of Vibrations on Conduction in Molecular Wires (1998) (40)
- Accurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C2 (2014) (39)
- Valence Virtual Orbitals: An Unambiguous ab Initio Quantification of the LUMO Concept. (2015) (39)
- Component‐based integration of chemistry and optimization software (2004) (39)
- Direct dynamics simulations using Hessian-based predictor-corrector integration algorithms. (2007) (38)
- Computer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide Extractants. (2016) (37)
- Accurate heats of formation and acidities for H3PO4, H2SO4, and H2CO3 from ab initio electronic structure calculations (2005) (37)
- 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 (2011) (36)
- Theoretical Study of Pseudorotation of Pentacoordinated Silicon Anions: SiH5-nXn- (X = F, Cl) (1994) (35)
- Multilevel Parallelism in Computational Chemistry using Common Component Architecture and Global Arrays (2005) (34)
- Characterization of Silicon Nanocrystal Surfaces by Multidimensional Solid-State NMR Spectroscopy (2017) (27)
- A Quantum Chemistry Concept Inventory for Physical Chemistry Classes (2016) (26)
- Evaluation of coarse-grained mapping schemes for polysaccharide chains in cellulose. (2013) (25)
- From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape. (2021) (25)
- NWChem for Materials Science (2003) (25)
- Components for integral evaluation in quantum chemistry (2008) (24)
- Direct dynamics simulation of dioxetane formation and decomposition via the singlet ·O-O-CH2-CH2· biradical: non-RRKM dynamics. (2012) (23)
- A parallel distributed data CPHF algorithm for analytic Hessians (2007) (22)
- A New Twist on Pseudorotation (1991) (22)
- Ab initio study of molecular interactions in cellulose Iα. (2013) (22)
- O((3)P) + C(2)H(4) potential energy surface: study at the multireference level. (2009) (21)
- ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data (2017) (20)
- Mild partial deoxygenation of esters catalyzed by an oxazolinylborate-coordinated rhodium silylene. (2015) (20)
- Very Large Scale Computations of the Free Energies of Eight Low-Lying Structures of Arginine in the Gas Phase (2004) (20)
- Cerium-Catalyzed Hydrosilylation of Acrylates to Give α-Silyl Esters. (2017) (20)
- Theoretical Study of Pseudorotation of Pentacoordinated Silicon Anions: The Prototypical SiH5- (1990) (19)
- Roles of acetone and diacetone alcohol in coordination and dissociation reactions of uranyl complexes. (2012) (19)
- Ab initio and analytic intermolecular potentials for Ar-CF4. (2006) (18)
- Correlation Energy Extrapolation by Many-Body Expansion. (2017) (18)
- Singlet and triplet potential surfaces for the O2+C2H4 reaction. (2010) (17)
- Hypercoordination in group IV MH5 and MH5− systems (1992) (16)
- Theoretical Investigation of Azaphosphatrane Bases (1994) (16)
- Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs (2021) (15)
- Yuri Alexeev, Theresa L. Windus, Chang-Guo Zhan, David A. Dixon, Erratum to (2005) (15)
- Structure, bonding, and ligand-based reactions of zwitterionic boratoiridium(I) complexes with oxazolinyl scorpionate ligands (2009) (14)
- Density functional studies on the complexation and spectroscopy of uranyl ligated with acetonitrile and acetone derivatives. (2009) (14)
- Enabling new capabilities and insights from quantum chemistry by using component architectures (2006) (13)
- Conformations of Organophosphine Oxides. (2015) (12)
- Pinnacle: An approach toward object oriented quantum chemistry (1995) (12)
- A detailed analysis of pseudorotation in PH4F (1992) (11)
- A coarse-grained model for β-d-glucose based on force matching (2012) (11)
- On the formation of "hypercoordinated" uranyl complexes. (2011) (11)
- Editorial: Modern Architectures and Their Impact on Electronic Structure Theory. (2020) (11)
- Component-based software for high-performance scientific computing (2005) (10)
- Stabilization of X–Au–X Complexes on the Au(111) Surface: A Theoretical Investigation and Comparison of X = S, Cl, CH3S, and SiH3S (2017) (10)
- Oxygen insertion reactions of mixed N-heterocyclic carbene-oxazolinylborato zinc alkyl complexes. (2014) (10)
- Parallel algorithm for integral transformations and GUGA MCSCF (1994) (10)
- Developing a Computational Chemistry Framework for the Exascale Era (2019) (10)
- Size Dependence of S-bonding on (111) Facets of Cu Nanoclusters (2016) (9)
- Molecular Recognition at Mineral Interfaces: Implications for the Beneficiation of Rare Earth Ores. (2020) (9)
- 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. (2016) (9)
- Load Balancing of Dynamical Nucleation Theory Monte Carlo Simulations through Resource Sharing Barriers (2012) (9)
- Parallel algorithm for SCF analytic Hessians. I. Small scale algorithm (1993) (8)
- POSTER: Utilizing dataflow-based execution for coupled cluster methods (2014) (8)
- NWChem: New Functionality (2003) (8)
- Implementation of dynamical nucleation theory with quantum potentials (2009) (8)
- Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure. (2014) (8)
- Adaptive Application Composition in Quantum Chemistry (2009) (8)
- The Energetics of the Hydrogenolysis, Dehydrohalogenation, and Hydrolysis of 4,4‘-Dichloro-diphenyl-trichloroethane from ab Initio Electronic Structure Theory (2004) (7)
- Shared-memory parallelization of a local correlation multi-reference CI program (2014) (7)
- Projector-Based Quantum Embedding for Molecular Systems: An Investigation of Three Partitioning Approaches. (2021) (7)
- O + C2H4 potential energy surface: excited states and biradicals at the multireference level (2012) (7)
- ORNL Cray X1 evaluation status report (2004) (7)
- Computational Study of the Malonic Acid Tautomerization Products in Highly Concentrated Particles. (2017) (7)
- Ab initio and analytic intermolecular potentials for Ar–CH3OH (2006) (7)
- High performance computations using dynamical nucleation theory (2008) (6)
- Parallel Implementation of the Electronic Structure Code GAMESS (1995) (6)
- Rationally designed rare earth separation by selective oxalate solubilization. (2020) (6)
- Tackling component interoperability in quantum chemistry software (2007) (6)
- 5G Enabled Energy Innovation: Advanced Wireless Networks for Science, Workshop Report (2020) (6)
- Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) Method. (2013) (6)
- Nonadiabatic dynamics study of methaniminium with ORMAS: Challenges of incomplete active spaces in dynamics simulations (2014) (5)
- Temperature scaling method for Markov chains. (2009) (5)
- Implementation of dynamical nucleation theory effective fragment potentials method for modeling aerosol chemistry. (2011) (5)
- Building capacity for undergraduate education and training in computational molecular science: A collaboration between the MERCURY consortium and the Molecular Sciences Software Institute (2020) (5)
- Power profiling and evaluating the effect of frequency scaling on NWChem (2016) (5)
- Correction to On the Formation of “Hypercoordinated” Uranyl Complexes (2011) (4)
- Can ORMAS be used for nonadiabatic coupling calculations? SiCH4 and butadiene contours (2012) (4)
- Comparison of S-adsorption on (111) and (100) facets of Cu nanoclusters. (2016) (4)
- Applications of Parallel GAMESS (1995) (4)
- Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx (2021) (4)
- 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. (2005) (4)
- Computational Nanoscience with NWChem (2009) (3)
- Stability of M3S3 complexes on fcc M(111) surfaces: M = Au, Ag, Cu, and Ni (2018) (3)
- Computational and NMR Spectroscopic Evidence for Stereochemistry-Dependent Conformations of 2,2,6,6-Tetramethylpiperidinyl-Masked 1,2-Diols. (2015) (3)
- Rapid and ordered carbonylation and oxygenation of a cobalt(ii) methyl. (2017) (3)
- UV-visible spectroscopy of macrocyclic alkyl, nitrosyl and halide complexes of cobalt and rhodium. Experiment and calculation. (2015) (3)
- Development of high performance scientific components for interoperability of computing packages (2009) (3)
- Evaluating effects of application based and automatic energy saving strategies on NWChem (2017) (3)
- Cobalt(ii) acyl intermediates in carbon-carbon bond formation and oxygenation. (2018) (3)
- Coinage Metal–Sulfur Complexes: Stability on Metal(111) Surfaces and in the Gas Phase (2019) (3)
- Redox Chemistry of Bis(oxazolinyl)cyclopentadienyl and -fluorenyl Rhodium and Iridium Organometallic Compounds (2018) (2)
- Computational Chemistry for Nuclear Waste Characterization and Processing: Relativistic Quantum Chemistry of Actinides (2002) (2)
- Gas phase computational studies on the competition between nitrile and water ligands in uranyl complexes. (2010) (2)
- Spin-Free [2]R12 Basis Set Incompleteness Correction to the Local Multireference Configuration Interaction and the Local Multireference Average Coupled Pair Functional Methods. (2016) (2)
- Saving time and energy with oversubscription and semi‐direct Møller–Plesset second order perturbation methods (2017) (2)
- Roadmap on Electronic Structure Codes in the Exascale Era (2022) (2)
- High Level Computational Approaches to the Prediction of the Thermodynamics of Chemical Hydrogen Storage Systems and Hydrocarbon Fuels (2005) (2)
- Data for: Stability of M3S3 complexes on fcc M(111) surfaces: M = Au, Ag, Cu, and Ni (2018) (1)
- Constructing a performance database for large-scale quantum chemistry packages (2008) (1)
- Parallel algorithm for integral transformations and GUGA MCSCF (1994) (1)
- Improving efficiency of semi‐direct møller–plesset second‐order perturbation methods through oversubscription on multiple nodes (2019) (1)
- Direct Synthesis of the Phenanthroviridone Skeleton Using a Highly Regioselective Nitroquinone Diels–Alder Reaction (2020) (1)
- Sustainable Software for Computational Chemistry and Materials Modeling (2012) (1)
- π‐Bond Strengths of H2X=YH2: X= Ge or Sn, and Y= C, Si, Ge, or Sn (1993) (1)
- Nucleation Using the Effective Fragment Potential and Two‐Level Parallelism (2017) (1)
- Catalytic conversion reactions in nanoporous systems with concentration-dependent selectivity: Statistical mechanical modeling. (2016) (1)
- Performance Metrics for High End Computing (2003) (1)
- A component approach to collaborative scientific software development: Tools and techniques utilized by the Quantum Chemistry Science Application Partnership (2008) (1)
- Rxn Rover: Automation of Chemical Reactions with User-Friendly, Modular Software (2022) (1)
- Enhanced nanostructure dynamics on Au(111) with adsorbed S due to Au-S complex formation. (2020) (1)
- Quantum Mechanical Modeling of Sugar Thermochemistry (2010) (1)
- Selective Metalation of 4,6-DibromoresorcinolDimethyl Ether with LiTMP (2010) (0)
- Escape of anions from geminate recombination in THF due to charge delocalization. (2017) (0)
- Hypercoordination in Group IV MH5 and MH- 5 Systems. (1992) (0)
- Ab initio and analytic intermolecular potentials for Ar-CH(3)OH. (2006) (0)
- O plus ethylene potential energy surface: Theoretical study at the MCSCF and MRMP2 levels (2009) (0)
- Computational Thermochemistry and Benchmarking of Reliable Methods (2006) (0)
- Component architectures for quantum chemistry: forging new capabilities and insights (2006) (0)
- Theoretical Study of Pseudorotation of Pentacoordinated Silicon Anions: The Prototypical SiH- 5. (1990) (0)
- Chemistry and the Internet (1999) (0)
- Strange bonding in a parallel world (1993) (0)
- Correction: Escape of anions from geminate recombination in THF due to charge delocalization. (2018) (0)
- Solvent Phase Optimizations Improve Correlations with Experimental Stability Constants for Aqueous Lanthanide Complexes (2023) (0)
- Molecular Science Computing Facility Scientific Challenges: Linking Across Scales (2005) (0)
- Sulfur adsorption on coinage metal(100) surfaces: propensity for metal-sulfur complex formation relative to (111) surfaces. (2019) (0)
- NWChemEx: Tackling Chemical, Materials, and Biochemical Challenges in the Exascale Era (2019) (0)
- From the SelectedWorks of Theresa Windus 2006 Ab initio and analytic intermolecular potentials for Ar – CH 3 (2017) (0)
- Modeling of Linear Nanopores in A-Sio2 Tuning Pore Surface Structure (2022) (0)
- Windus 1998 631 G * basis set for atoms K through Zntle (2017) (0)
- Distributed Memory, GPU Accelerated Fock Construction for Hybrid, Gaussian Basis Density Functional Theory (2023) (0)
- Enhanced Nanostructure Dynamics on Au(111) with Adsorbed Sulfur due to Au−S Complex Formation (2021) (0)
- Preface: Mark S. Gordon. (2017) (0)
- Performance and implementation of distributed data CPHF and SCF algorithms (2002) (0)
- DENSITY FUNCTIONAL THEORY OF ACTINIDE COMPLEXES (1999) (0)
- Front Cover: Enhanced Nanostructure Dynamics on Au(111) with Adsorbed Sulfur due to Au−S Complex Formation (4/2021) (2021) (0)
- 1992 π-Bond Strengths of H 2 X = YH 2 : X = Ge or Sn , and Y = C , Si , Ge , or Sn (2017) (0)
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