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Point defects in ZnO

Faraday discussions, 2007-01, Vol.134, p.267-282

2007

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The GAMESS-UK electronic structure package: algorithms, developments and applications

Molecular physics, 2005-03, Vol.103 (6-8), p.719-747

2005

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Formation of Heteroatom Active Sites in Zeolites by Hydrolysis and Inversion

Angewandte Chemie (International ed.), 2006-02, Vol.45 (10), p.1633-1638

2006

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IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads

50th International Conference on Parallel Processing, 2021, p.1-12

2021

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QM/MM modelling of the TS-1 catalyst using HPCx

Journal of materials chemistry, 2006-01, Vol.16 (20), p.1919-1926

2006

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Ab Initio potential grid based docking: From High Performance Computing to In Silico Screening

CompLife 2007: 3rd International Symposium on Computational Life Science (AIP Conference Proceedings Volume 940), 2007, Vol.940, p.168-178

2007

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The size consistency of multi-reference Møller-Plesset perturbation theory

Molecular physics, 1998-02, Vol.93 (3), p.431-439

1998

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Building the I (Interoperability) of FAIR for Performance Reproducibility of Large-Scale Composable Workflows in RECUP

2023 IEEE 19th International Conference on e-Science (e-Science), 2023, p.1-7

2023

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Prescriptive provenance for streaming analysis of workflows at scale

2018 New York Scientific Data Summit (NYSDS), 2018, p.1-6

2018

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Exact size consistency of multireference Møller-Plesset perturbation theory

International journal of quantum chemistry, 1999, Vol.72 (6), p.549-558

1999

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Fault-tolerant communication runtime support for data-centric programming models

2010 International Conference on High Performance Computing, 2010, p.1-9

2010

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Exact size consistency of multireference M ller-Plesset perturbation theory

International journal of quantum chemistry, 1999, Vol.72 (6), p.549-558

1999

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Formation of Heteroatom Active Sites in Zeolites by Hydrolysis and Inversion

Angewandte Chemie, 2006-02, Vol.118 (10), p.1663-1668

2006

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Capturing provenance as a diagnostic tool for workflow performance evaluation and optimization

2017 New York Scientific Data Summit (NYSDS), 2017, p.1-8

2017

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Minimal dipole charge for a dipole-bound dianion

Molecular physics, 2003-08, Vol.101 (16), p.2529-2532

2003

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Convergence behaviour of multireference perturbation theory: an indicator

Molecular physics, 1997-04, Vol.90 (6), p.1007-1012

1997

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Formation of Heteroatom Active Sites in Zeolites by Hydrolysis and Inversion

Angewandte Chemie, 2006-02, Vol.118 (10), p.1663-1668

2006

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Theoretical exploration of ultrafast spectroscopy of small clusters

International journal of quantum chemistry, 2001, Vol.84 (6), p.714-739

2001

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The excitation energies of 1,1′-bicyclohexylidene and 1,1′:4′,1″-tercyclohexylidene

Chemical physics, 1999-07, Vol.246 (1-3), p.49-56

1999

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The excitation energies of 1,1′-bicyclohexylidene and 1,1′:4′,1″-tercyclohexylidene.: A comparison of multi-reference configuration interaction and perturbation theory approaches

Chemical physics, 1999-07, Vol.246 (1), p.49-56

1999

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QM/MM modelling of the TS-1 catalyst using HPCx: High performance computing in materials chemistry

Journal of materials chemistry, 2006, Vol.16 (20), p.1919-1926

2006

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Convergence behaviour of multireference perturbation theory: an indicator

Molecular physics, 1997-04, Vol.90 (6), p.1007-1012

1997

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Clinical parameters that predict the need for medium or intensive care admission in intentional drug overdose patients – A retrospective cohort study

Journal of critical care, 2017-02, Vol.37, p.156-161

2017

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Solar Water Splitting Combining a BiVO4 Light Absorber with a Ru-Based Molecular Cocatalyst

Journal of physical chemistry. C, 2015-04, Vol.119 (13), p.7275-7281

2015

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Mechanoelectrical coupling enhances initiation and affects perpetuation of atrial fibrillation during acute atrial dilation

Heart rhythm, 2011-03, Vol.8 (3), p.429-436

2011

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Point defects in ZnO

The GAMESS-UK electronic structure package: algorithms, developments and applications

Formation of Heteroatom Active Sites in Zeolites by Hydrolysis and Inversion

IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads

QM/MM modelling of the TS-1 catalyst using HPCx

Ab Initio potential grid based docking: From High Performance Computing to In Silico Screening

The size consistency of multi-reference Møller-Plesset perturbation theory

Building the I (Interoperability) of FAIR for Performance Reproducibility of Large-Scale Composable Workflows in RECUP

Prescriptive provenance for streaming analysis of workflows at scale

Exact size consistency of multireference Møller-Plesset perturbation theory

Fault-tolerant communication runtime support for data-centric programming models

Exact size consistency of multireference M ller-Plesset perturbation theory

Formation of Heteroatom Active Sites in Zeolites by Hydrolysis and Inversion

Capturing provenance as a diagnostic tool for workflow performance evaluation and optimization

Minimal dipole charge for a dipole-bound dianion

Convergence behaviour of multireference perturbation theory: an indicator

Formation of Heteroatom Active Sites in Zeolites by Hydrolysis and Inversion

Theoretical exploration of ultrafast spectroscopy of small clusters

The excitation energies of 1,1′-bicyclohexylidene and 1,1′:4′,1″-tercyclohexylidene

The excitation energies of 1,1′-bicyclohexylidene and 1,1′:4′,1″-tercyclohexylidene.: A comparison of multi-reference configuration interaction and perturbation theory approaches

QM/MM modelling of the TS-1 catalyst using HPCx: High performance computing in materials chemistry

Convergence behaviour of multireference perturbation theory: an indicator

Clinical parameters that predict the need for medium or intensive care admission in intentional drug overdose patients – A retrospective cohort study

Solar Water Splitting Combining a BiVO4 Light Absorber with a Ru-Based Molecular Cocatalyst

Mechanoelectrical coupling enhances initiation and affects perpetuation of atrial fibrillation during acute atrial dilation

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