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1

Generating optimal CUDA sparse matrix–vector product implementations for evolving GPU hardware

Ahmed H. El Zein, Alistair P. Rendell

Journal:

Concurrency and Computation: Practice and Experience

Year:

2012

Language:

english

File:

PDF, 2.32 MB

english, 2012

2

The structure and energetics of the HCN → HNC transition state

Timothy J. Lee, Alistair P. Rendell

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 644 KB

english, 1991

3

Diagonalization-free SCF

Alistair P. Rendell

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 787 KB

english, 1994

4

Runtime sparse matrix format selection

Warren Armstrong, Alistair P. Rendell

Journal:

Procedia Computer Science

Year:

2010

Language:

english

File:

PDF, 302 KB

english, 2010

5

Resolutions of the Coulomb Operator: VII. Evaluation of Long-Range Coulomb and Exchange Matrices

Limpanuparb, Taweetham, Milthorpe, Josh, Rendell, Alistair P., Gill, Peter M. W.

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 354 KB

english, 2013

6

Modeling nonlinear ultrasound propagation in heterogeneous media with power law absorption using a k-space pseudospectral method

Treeby, Bradley E., Jaros, Jiri, Rendell, Alistair P., Cox, B. T.

Journal:

The Journal of the Acoustical Society of America

Year:

2012

Language:

english

File:

PDF, 3.58 MB

english, 2012

7

[IEEE 2008 IEEE International Conference on Cluster Computing (CLUSTER) - Tsukuba (2008.09.29-2008.10.1)] 2008 IEEE International Conference on Cluster Computing - Reinforcement learning for automated performance tuning: Initial evaluation for sparse matrix format selection

Armstrong, Warren, Rendell, Alistair P.

Year:

2008

Language:

english

File:

PDF, 315 KB

english, 2008

8

Resolutions of the Coulomb operator: VIII. Parallel implementation using the modern programming language X10

Limpanuparb, Taweetham, Milthorpe, Josh, Rendell, Alistair P.

Journal:

Journal of Computational Chemistry

Year:

2014

Language:

english

File:

PDF, 1.40 MB

english, 2014

9

High-Performance, Graphics Processing Unit-Accelerated Fock Build Algorithm

Barca, Giuseppe M. J., Galvez-Vallejo, Jorge L., Poole, David L., Rendell, Alistair P., Gordon, Mark S.

Journal:

Journal of Chemical Theory and Computation

Year:

2020

File:

PDF, 1.98 MB

2020

10

Faster gradients for semiempirical methods

Bliznyuk, Andrey A., Rendell, Alistair P.

Journal:

Journal of Computational Chemistry

Year:

1999

Language:

english

File:

PDF, 150 KB

english, 1999

11

Comparison of enzyme polarization of ligands and charge-transfer effects for dihydrofolate reductase using point-charge embeddedab initio quantum mechanical and linear-scaling semiempirical quantum mechanical methods

Greatbanks, Stephen P., Gready, Jill E., Limaye, Ajay C., Rendell, Alistair P.

Journal:

Journal of Computational Chemistry

Year:

2000

Language:

english

File:

PDF, 3.94 MB

english, 2000

12

Enzyme polarization of substrates of dihydrofolate reductase by different theoretical methods

Stephen P. Greatbanks, Jill E. Gready, Ajay C. Limaye, Alistair P. Rendell

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1999

Language:

english

File:

PDF, 712 KB

english, 1999

13

Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods for enzymic reactions. II. An energy decomposition analysis

Stephen J. Titmuss, Peter L. Cummins, Alistair P. Rendell, Andrey A. Bliznyuk, Jill E. Gready

Journal:

Journal of Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 182 KB

english, 2002

14

Distributed data parallel coupled-cluster algorithm: Application to the 2-hydroxypyridine/2-pyridone tautomerism

Alistair P. Rendell, Martyn F. Guest, Rick A. Kendall

Journal:

Journal of Computational Chemistry

Year:

1993

Language:

english

File:

PDF, 1.04 MB

english, 1993

15

The validity of electrostatic predictions of the shapes of van der Waals dimers

Alistair P.L. Rendell, George B. Bacskay, Noel S. Hush

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 735 KB

english, 1985

16

A theoretical determination of the radiative lifetimes of the A 2Σ+ and B 2Δ states of CF

Alistair P. Rendell, Charles W. Bauschlicher Jr., Stephen R. Langhoff

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 435 KB

english, 1989

17

A parallel vectorized implementation of triple excitations in CCSD(T): application to the binding energies of the AlH3, AlH2F, AlHF2 and AlF3 dimers

Alistair P. Rendell, Timothy J. Lee, Andrew Komornicki

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 812 KB

english, 1991

18

Quantum chemistry on parallel computer architectures: coupled-cluster theory applied to the bending potential of fulminic acid

Alistair P. Rendell, Timothy J. Lee, Roland Lindh

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 924 KB

english, 1992

19

Investigation of a diagnostic for perturbation theory. Comparison to the T1 diagnostic of coupled-cluster theory

Timothy J. Lee, Martin Head-Gordon, Alistair P. Rendell

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 513 KB

english, 1995

20

The spectroscopy of MnH

Stephen R Langhoff, Charles W Bauschlicher Jr., Alistair P Rendell

Journal:

Journal of Molecular Spectroscopy

Year:

1989

Language:

english

File:

PDF, 972 KB

english, 1989

21

An ab initio quantum chemical study of vertically excited singlet states of pyrimidine

Per-Åke Malmqvist, Björn O. Roos, Markus P. Fülscher, Alistair P. Rendell

Journal:

Chemical Physics

Year:

1992

Language:

english

File:

PDF, 839 KB

english, 1992

22

Modelling the Runtime of the Gaussian Computational Chemistry Application and Assessing the Impacts of Microarchitectural Variations

Joseph Antony, Alistair P. Rendell, Rui Yang, Gary Trucks, Michael J. Frisch

Journal:

Procedia Computer Science

Year:

2011

Language:

english

File:

PDF, 419 KB

english, 2011

23

Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods applied to enzyme reactions

Stephen J Titmuss, Peter L Cummins, Andrey A Bliznyuk, Alistair P Rendell, Jill E Gready

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 297 KB

english, 2000

24

Comparison of semiempirical and ab initio QM decomposition analyses for the interaction energy between molecules

Peter L Cummins, Stephen J Titmuss, Dylan Jayatilaka, Andrey A Bliznyuk, Alistair P Rendell, Jill E Gready

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 88 KB

english, 2002

25

A direct coupled cluster algorithm for massively parallel computers

Rika Kobayashi, Alistair P. Rendell

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 568 KB

english, 1997

26

Computational chemistry on Fujitsu vector–parallel processors: Development and performance of applications software

Alistair P. Rendell, Andrey Bliznyuk, Thomas Huber, Ross H. Nobes, Elena V. Akhmatskaya, Herbert A. Früchtl, Paul W.-C. Kung, Victor Milman, Han Lung

Journal:

Parallel Computing

Year:

2000

Language:

english

File:

PDF, 517 KB

english, 2000

27

Computational chemistry on Fujitsu vector–parallel processors: Hardware and programming environment

Ross H Nobes, Alistair P Rendell, Jarek Nieplocha

Journal:

Parallel Computing

Year:

2000

Language:

english

File:

PDF, 183 KB

english, 2000

28

A possible role for mono(ADP-ribosyl)transferase in the signalling pathway mediating neutrophil chemotaxis

JENNIFER R. ALLPORT, LOUISE E DONNELLY, PANAGIOTIS KEFALAS, GAR LO, ALISTAIR NUNN, MASOUD YADOLLAHI-FARSANI, NIGEL B. RENDELL, STEPHEN MURRAY, GRAHAM W. TAYLOR, JOHN MACDERMOT

Journal:

British Journal of Clinical Pharmacology

Year:

1996

Language:

english

File:

PDF, 368 KB

english, 1996

29

Evaluation of the contribution from triply excited intermediates to the fourth-order perturbation theory energy on Intel distributed memory supercomputers

Alistair P. Rendell, Timothy J. Lee, Andrew Komornicki, Stephen Wilson

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1993

Language:

english

File:

PDF, 1.12 MB

english, 1993

30

The structures, binding energies and vibrational frequencies of Ca3and Ca4— An application of the CCSD(T) method

Timothy J. Lee, Alistair P. Rendell, Peter R. Taylor

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1992

Language:

english

File:

PDF, 650 KB

english, 1992

31

[IEEE 2010 10th IEEE/ACM International Conference on Cluster, Cloud and Grid Computing - Melbourne, Australia (2010.05.17-2010.05.20)] 2010 10th IEEE/ACM International Conference on Cluster, Cloud and Grid Computing - Region-Based Prefetch Techniques for Software Distributed Shared Memory Systems

Cai, Jie, Strazdins, Peter E., Rendell, Alistair P.

Year:

2010

Language:

english

File:

PDF, 1.21 MB

english, 2010

32

Ab initio characterization of peroxyhypochlorous acid: implications for atmospheric chemistry

Lee, Timothy J., Rendell, Alistair P.

Journal:

Journal of Physical Chemistry

Year:

1993

Language:

english

File:

PDF, 505 KB

english, 1993

33

Ab initio potential-energy curves for the molecular ions NeH + and ArH +

Hirst, David M., Guest, Martyn F., Rendell, Alistair P.

Journal:

Molecular Physics

Year:

1992

Language:

english

File:

PDF, 694 KB

english, 1992

34

Silicon Carbide Nanotube as a Chloride-Selective Channel

Hilder, Tamsyn A., Yang, Rui, Gordon, Dan, Rendell, Alistair P., Chung, Shin-Ho

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 3.05 MB

english, 2012

35

Automatically generated Coulomb fitting basis sets: Design and accuracy for systems containing H to Kr

Yang, Rui, Rendell, Alistair P., Frisch, Michael J.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 1.10 MB

english, 2007

36

First Principles Study of Gallium Atom Adsorption on the α-Al 2 O 3 (0001) Surface

Yang, Rui, Rendell, Alistair P.

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 971 KB

english, 2006

37

Deterministic global optimization in ab-initio quantum chemistry

Pete P. Janes, Alistair P. Rendell

Journal:

Journal of Global Optimization

Year:

2013

Language:

english

File:

PDF, 2.36 MB

english, 2013

38

First-Principles Study of Water Confined in Single-Walled Silicon Carbide Nanotubes

Yang, Rui, Hilder, Tamsyn A., Chung, Shin-Ho, Rendell, Alistair

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 4.14 MB

english, 2011

39

Parallel direct four-index transformations

Adrian T. Wong, Robert J. Harrison, Alistair P. Rendell

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1996

Language:

english

File:

PDF, 912 KB

english, 1996

40

The restricted active space self-consistent-field method, implemented with a split graph unitary group approach

Malmqvist, Per Aake., Rendell, Alistair., Roos, Bjoern O.

Journal:

Journal of Physical Chemistry

Year:

1990

Language:

english

File:

PDF, 854 KB

english, 1990

41

[Lecture Notes in Computer Science] OpenMP in the Era of Low Power Devices and Accelerators Volume 8122 ||

Rendell, Alistair P., Chapman, Barbara M., Müller, Matthias S.

Year:

2013

Language:

english

File:

PDF, 7.76 MB

english, 2013

42

[Lecture Notes in Computer Science] OpenMP in the Era of Low Power Devices and Accelerators Volume 8122 || An Efficient OpenMP Loop Scheduler for Irregular Applications on Large-Scale NUMA Machines

Rendell, Alistair P., Chapman, Barbara M., Müller, Matthias S.

Year:

2013

Language:

english

File:

PDF, 926 KB

english, 2013

43

Quantum Chemical Calculations Using Accelerators: Migrating Matrix Operations to the NVIDIA Kepler GPU and the Intel Xeon Phi

Leang, Sarom S., Rendell, Alistair P., Gordon, Mark S.

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 1.48 MB

english, 2014

44

Vibrations in small Mg clusters

Lee, Timothy J., Rendell, Alistair P., Taylor, Peter R.

Journal:

The Journal of Chemical Physics

Year:

1990

Language:

english

File:

PDF, 669 KB

english, 1990

45

An efficient formulation and implementation of the analytic energy gradient method to the single and double excitation coupled-cluster wave function: Application to Cl2O2

Rendell, Alistair P., Lee, Timothy J.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 971 KB

english, 1991

46

Placing Rigorous Bounds on Numerical Errors in Hartree–Fock Energy Computations

Janes, Pete P., Rendell, Alistair P.

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 966 KB

english, 2011

47

Ga Cleaning of Al 2 O 3 Substrate: Low Coverage Adsorption of Ga on a Hydrogen-Contaminated α-Al 2 O 3 (0001) Surface

Yang, Rui, Rendell, Alistair P.

Journal:

The Journal of Physical Chemistry C

Year:

2007

Language:

english

File:

PDF, 891 KB

english, 2007

48

PGAS-FMM: Implementing a distributed fast multipole method using the X10 programming language

Milthorpe, Josh, Rendell, Alistair P., Huber, Thomas

Journal:

Concurrency and Computation: Practice and Experience

Year:

2014

Language:

english

File:

PDF, 1.20 MB

english, 2014

49

Computational Methods for the Study of Enzymic Reaction Mechanisms. 1. Application to the Hydride Transfer Step in the Catalysis of Dihydrofolate Reductase

Cummins, Peter L., Greatbanks, Stephen P., Rendell, Alistair P., Gready, Jill E.

Journal:

Journal of Physical Chemistry B

Year:

2002

Language:

english

File:

PDF, 196 KB

english, 2002

50

Electrostatics for Exploring Hydration Patterns of Molecules. 3. Uracil

Gadre, Shridhar R., Babu, K., Rendell, Alistair P.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 224 KB

english, 2000

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