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Extreme responses of a coupled scalar-particle system during turbulent mixing

New journal of physics, 2012-11, Vol.14 (11), p.115020

2012

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Surface relaxation phenomena at electrified interfaces: Revealing adsorbate, potential, and solvent effects by combined x-ray diffraction, STM and DFT studies

Physical review. B, Condensed matter and materials physics, 2009-03, Vol.79 (11), Article 115448

2009

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Implementation of empirical dispersion corrections to density functional theory for periodic systems

Journal of computational chemistry, 2012-09, Vol.33 (25), p.2023-2031

2012

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Boron-doped diamond: Investigation of the stability of surface-doping versus bulk-doping using cyclic cluster model calculations

Journal of computational chemistry, 2008-10, Vol.29 (13), p.2295-2301

2008

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Density functional theory optimized basis sets for gradient corrected functionals: 3d transition metal systems

The Journal of chemical physics, 2007-01, Vol.126 (4), p.044108-044108

2007

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Theoretical Investigation of Formamide Adsorption on Ag(111) Surfaces

Journal of physical chemistry. C, 2009-06, Vol.113 (24), p.10541-10547

2009

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A MinMax self-consistent-field approach for auxiliary density functional theory

The Journal of chemical physics, 2009-03, Vol.130 (11), p.114106-114106

2009

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Miscibility of Zinc Chalcogenides

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-06, Vol.108 (25), p.5449-5453

2004

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Advancements of the UltraScan scientific gateway for open standards-based cyberinfrastructures

Concurrency and computation, 2014-09, Vol.26 (13), p.2280-2291

2014

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Parallelization of the deMon2k code

Journal of computational chemistry, 2006-03, Vol.27 (4), p.483-490

2006

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Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations

Theoretical chemistry accounts, 2008-07, Vol.120 (4-6), p.479-489

2008

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Effects of long-range interactions in cyclic cluster calculations of metal oxides

The Journal of chemical physics, 2002-05, Vol.116 (20), p.8994-9004

2002

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Development of the cyclic cluster model formalism for Kohn-Sham auxiliary density functional theory methods

The Journal of chemical physics, 2008-01, Vol.128 (2), p.024102-024102-14

2008

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A MinMax self-consistent-field approach for auxiliarydensity functional theory

The Journal of chemical physics, 2009-03, Vol.130 (11), p.114106-114106-8

2009

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Density functional theory optimized basis sets for gradient corrected functionals: 3 d transition metal systems

The Journal of chemical physics, 2007-01, Vol.126 (4), p.044108-044108-10

2007

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First-principles periodic and semiempirical cyclic cluster calculations for single oxygen vacancies in crystalline Al2O3

Physica Status Solidi (b), 2004-04, Vol.241 (5), p.1032-1040

2004

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Polarizabilities and first hyperpolarizabilities of stilbene analogues

Chemical physics, 2003-02, Vol.287 (1), p.161-168

2003

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First‐principles periodic and semiempirical cyclic cluster calculations for single oxygen vacancies in crystalline Al 2 O 3

physica status solidi (b), 2004-04, Vol.241 (5), p.1032-1040

2004

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Calculation of heat capacities and entropies of metal halides with quantum chemical methods

The Journal of chemical physics, 2001-04, Vol.114 (13), p.5472-5481

2001

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Improvements of the UltraScan scientific gateway to enable computational jobs on large-scale and open-standards based cyberinfrastructures

Proceedings of the Conference on Extreme Science and Engineering Discovery Environment: Gateway to Discovery, 2013, p.1-7

2013

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Blue Gene/P: JUGENE

Contemporary High Performance Computing, 2013, p.153-188

1, 2013

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Anomaly detection for visual analytics of power consumption data

Computers & graphics, 2014-02, Vol.38, p.27-37

2014

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Spatiotemporal Analysis of Sensor Logs using Growth Ring Maps

IEEE transactions on visualization and computer graphics, 2009-11, Vol.15 (6), p.913-920

2009

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IEEE_Xplore

SimpliFly: A Methodology for Simplification and Thematic Enhancement of Trajectories

IEEE transactions on visualization and computer graphics, 2015-01, Vol.21 (1), p.107-121

2015

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IEEE_Xplore

Anomaly detection for visual analytics of power consumption data : VISUAL ANALYTICS

Computers & graphics, 2014, Vol.38, p.27-37

2014

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Extreme responses of a coupled scalar-particle system during turbulent mixing

Surface relaxation phenomena at electrified interfaces: Revealing adsorbate, potential, and solvent effects by combined x-ray diffraction, STM and DFT studies

Implementation of empirical dispersion corrections to density functional theory for periodic systems

Boron-doped diamond: Investigation of the stability of surface-doping versus bulk-doping using cyclic cluster model calculations

Density functional theory optimized basis sets for gradient corrected functionals: 3d transition metal systems

Theoretical Investigation of Formamide Adsorption on Ag(111) Surfaces

A MinMax self-consistent-field approach for auxiliary density functional theory

Miscibility of Zinc Chalcogenides

Advancements of the UltraScan scientific gateway for open standards-based cyberinfrastructures

Parallelization of the deMon2k code

Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations

Effects of long-range interactions in cyclic cluster calculations of metal oxides

Development of the cyclic cluster model formalism for Kohn-Sham auxiliary density functional theory methods

A MinMax self-consistent-field approach for auxiliarydensity functional theory

Density functional theory optimized basis sets for gradient corrected functionals: 3 d transition metal systems

First-principles periodic and semiempirical cyclic cluster calculations for single oxygen vacancies in crystalline Al2O3

Polarizabilities and first hyperpolarizabilities of stilbene analogues

First‐principles periodic and semiempirical cyclic cluster calculations for single oxygen vacancies in crystalline Al 2 O 3

Calculation of heat capacities and entropies of metal halides with quantum chemical methods

Improvements of the UltraScan scientific gateway to enable computational jobs on large-scale and open-standards based cyberinfrastructures

Blue Gene/P: JUGENE

Anomaly detection for visual analytics of power consumption data

Spatiotemporal Analysis of Sensor Logs using Growth Ring Maps

SimpliFly: A Methodology for Simplification and Thematic Enhancement of Trajectories

Anomaly detection for visual analytics of power consumption data : VISUAL ANALYTICS

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