A. Rendell

Alistair P. Rendell, Giuseppe M. J. Barca, David L. Poole, 2020, SC20: International Conference for High Performance Computing, Networking, Storage and Analysis.

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

Alistair P. Rendell, D. M. Hirst, A. Rendell, 1992 .

Electrostatics for Exploring Hydration Patterns of Molecules. 3. Uracil

A. Rendell, K. Babu, S. R. Gadre, 2000 .

Theoretical study of the radiative lifetime of the A1Πu state of C2

C. Bauschlicher, S. Langhoff, A. Rendell, 1990 .

Binding energies and bond distances of Ni(CO)x, x=1–4: An application of coupled‐cluster theory

Timothy J. Lee, M. Blomberg, A. Rendell, 1991 .

The structure and energetics of the HCN → HNC transition state

Alistair P. Rendell, Timothy J. Lee, A. Rendell, 1991 .

The analytic configuration interaction gradient method: The calculation of one electron properties

Alistair P. Rendell, N. Hush, N. Handy, 1987 .

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

Alistair P. Rendell, Peter L. Cummins, Jill E. Gready, 2002, J. Comput. Chem..

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

S. Langhoff, A. Rendell, C. W. Bauschlicher, 1989 .

Ab initio quantum chemical study of the molecular and spectroscopic (infrared and Raman) properties of sulfur dioxide: Comparison with ozone

Alistair P. Rendell, N. Hush, A. Rendell, 1988 .

The role of electrostatics in molecular interactions: prediction of shapes and electronic properties of weakly bound complexes

Alistair P. Rendell, N. Hush, A. Rendell, 1986 .

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

Alistair P. Rendell, N. Hush, A. Rendell, 1985 .

An ab initio quantum chemical study of the hydrogen‐ and ‘‘anti’’‐hydrogen‐bonded HF/ClF and HF/Cl2 dimers

N. Hush, A. Rendell, G. Bacskay, 1987 .

Comparison of the quadratic configuration interaction and coupled cluster approaches to electron correlation including the effect of triple excitations

Alistair P. Rendell, Peter R. Taylor, P. Taylor, 1990 .

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

Alistair P. Rendell, P. Malmqvist, A. Rendell, 1990 .

Analytic gradients for coupled-cluster energies that include noniterative connected triple excitations: Application to cis- and trans-HONO

Alistair P. Rendell, Timothy J. Lee, A. Rendell, 1991 .

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, Andrew Komornicki, Timothy J. Lee, 1991 .

On the Use of Incomplete LU Decomposition as a Preconditioning Technique for Density Fitting in Electronic Structure Computations

Rui Yang, Alistair P. Rendell, Michael J. Frisch, 2007, ICCSA.

Deterministic global optimization in ab-initio quantum chemistry

Alistair P. Rendell, Pete P. Janes, A. Rendell, 2012, Journal of Global Optimization.

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

Alistair P. Rendell, Jill E. Gready, Stephen P. Greatbanks, 2000 .

Enzyme polarization of substrates of dihydrofolate reductase by different theoretical methods

A. Rendell, A. Limaye, J E Gready, 1999, Proteins.

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

Alistair P. Rendell, Martin Head-Gordon, M. Head‐Gordon, 1995 .

Modelling the Performance of the Gaussian Chemistry Code on x86 Architectures

Joseph Antony, Alistair P. Rendell, Mike J. Frisch, 2006, HPSC.

Novel Computer Architectures and Quantum Chemistry.

Mark S. Gordon, Alistair P. Rendell, Bryce M. Westheimer, 2020, The journal of physical chemistry. A.

Energy-Efficient Computational Chemistry: Comparison of x86 and ARM Systems.

Masha Sosonkina, Mark S Gordon, Kristopher Keipert, 2015, Journal of chemical theory and computation.

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

B. Roos, M. Fülscher, P. Malmqvist, 1992 .

A direct coupled cluster algorithm for massively parallel computers

Alistair P. Rendell, Rika Kobayashi, A. Rendell, 1997 .

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

Timothy J. Lee, A. Rendell, 1991 .

The structures, binding energies and vibrational frequencies of Ca3 and Ca4 — An application of the CCSD(T) method

P. Taylor, Timothy J. Lee, A. Rendell, 1992 .

Theoretical investigations of the structures and binding energies of Ben and Mgn(n=3–5) clusters

Alistair P. Rendell, P. Taylor, Timothy J. Lee, 1990 .

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

Shin-Ho Chung, A. Rendell, T. Hilder, 2011 .

Interval Arithmetic and Computational Science: Rounding and Truncation Errors in N-Body Methods

Rui Yang, Alistair P. Rendell, Josh Milthorpe, 2007, 2007 International Conference on Computational Science and its Applications (ICCSA 2007).

Deterministic global optimization in ab-initio quantum chemistry

Pete P. Janes, A. Rendell, 2013, Journal of Global Optimization.

Liquid water: obtaining the right answer for the right reasons

Robert J. Harrison, Alistair P. Rendell, Vinod Tipparaju, 2009, Proceedings of the Conference on High Performance Computing Networking, Storage and Analysis.

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

Alistair P. Rendell, Andrew Komornicki, Timothy J. Lee, 1993 .

Triple and quadruple excitation contributions to the binding in Be clusters: Calibration calculations on Be3

Alistair P. Rendell, R. Bartlett, J. Noga, 1990 .

Vibrations in small Mg clusters

P. Taylor, Timothy J. Lee, A. Rendell, 1990 .

Vibrational frequencies for Be3 and Be4

Alistair P. Rendell, P. Taylor, Timothy J. Lee, 1990 .

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

Alistair P. Rendell, Peter L. Cummins, Jill E. Gready, 2000 .

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

Alistair P. Rendell, Andrey A. Bliznyuk, Thomas Huber, 2000, Parallel Comput..

Enabling Large-Scale Correlated Electronic Structure Calculations: Scaling the RI-MP2 Method on Summit

Mark S. Gordon, Alistair P. Rendell, Melisa Alkan, 2021, SC21: International Conference for High Performance Computing, Networking, Storage and Analysis.

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

Rui Yang, Alistair P. Rendell, Michael J Frisch, 2007, The Journal of chemical physics.

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

Alistair P. Rendell, Ricky A. Kendall, Martyn F. Guest, 1993, J. Comput. Chem..

STRUCTURES, RELATIVE STABILITIES, AND SPECTRA OF ISOMERS OF HCLO2

Timothy J. Lee, A. Rendell, S. Sander, 1994 .

Faster Self-Consistent Field (SCF) Calculations on GPU Clusters.

Alistair P. Rendell, Jorge L Galvez-Vallejo, Giuseppe M. J. Barca, 2021, Journal of chemical theory and computation.

Electron transfer via dithiaspiroalkane linkages. Nature of long-range through-bond electronic coupling in disulfoxide radical cations and bis(metal) complexes and implications for the characterization of the sulfoxide bond

N. Hush, A. Rendell, G. Bacskay, 1988 .

Use of SIMD Vector Operations to Accelerate Application Code Performance on Low-Powered ARM and Intel Platforms

Jun Zhou, Eric McCreath, Alistair P. Rendell, 2013, 2013 IEEE International Symposium on Parallel & Distributed Processing, Workshops and Phd Forum.

Using the Cell Broadband Engine and NVIDIA 8800 GPU for Computational Science Applications: A Particle Dynamics Comparison

Eric McCreath, Alistair P. Rendell, Ahmed H. El Zein, 2008 .

X10 as a Parallel Language for Scientific Computation: Practice and Experience

David Grove, Alistair P. Rendell, Josh Milthorpe, 2011, 2011 IEEE International Parallel & Distributed Processing Symposium.

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

Mark S Gordon, Sarom S Leang, Alistair P Rendell, 2014, Journal of chemical theory and computation.

Runtime sparse matrix format selection

Alistair P. Rendell, Warren Armstrong, A. Rendell, 2010, ICCS.

Exploring Thread and Memory Placement on NUMA Architectures: Solaris and Linux, UltraSPARC/FirePlane and Opteron/HyperTransport

Joseph Antony, Alistair P. Rendell, Pete P. Janes, 2006, HiPC.

On the orbital contribution to analytical derivatives of perturbation theory energies

Alistair P. Rendell, Julia E. Rice, S. C. Racine, 1995 .

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

Alistair P. Rendell, Josh Milthorpe, Thomas Huber, 2014, Concurr. Comput. Pract. Exp..

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

Alistair P. Rendell, Josh Milthorpe, Taweetham Limpanuparb, 2014, J. Comput. Chem..

Electronic effects in biomolecular simulations: Investigation of the KcsA potassium ion channel

Alistair P. Rendell, A. Rendell, A. Bliznyuk, 2004 .

Efficient update of ghost regions using active messages

Alistair P. Rendell, Josh Milthorpe, A. Rendell, 2012, 2012 19th International Conference on High Performance Computing.

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

Alistair P. Rendell, Mark S Gordon, Giuseppe M J Barca, 2020, Journal of chemical theory and computation.

Profiling Directed NUMA Optimization on Linux Systems: A Case Study of the Gaussian Computational Chemistry Code

Rui Yang, Joseph Antony, Alistair P. Rendell, 2011, 2011 IEEE International Parallel & Distributed Processing Symposium.

Managing Complexity in the Parallel Sparse Grid Combination Technique

Markus Hegland, Stephen G. Roberts, Alistair P. Rendell, 2013, PARCO.

Silicon carbide nanotube as a chloride-selective channel

Shin-Ho Chung, D. Gordon, A. Rendell, 2012 .

Ga Cleaning of Al2O3 Substrate: Low Coverage Adsorption of Ga on a Hydrogen-Contaminated α-Al2O3(0001) Surface

Rui Yang, Alistair P. Rendell, A. Rendell, 2007 .

Programming the Adapteva Epiphany 64-core network-on-chip coprocessor

Bob Edwards, Alistair P. Rendell, Gaurav Mitra, 2014, 2014 IEEE International Parallel & Distributed Processing Symposium Workshops.

A parallel second-order Møller-Plesset gradient

Graham D. Fletcher, Alistair P. Rendell, Paul Sherwood, 1997 .

The potassium channel: Structure, selectivity and diffusion

Alistair P. Rendell, Shin-Ho Chung, A. Rendell, 2000 .

The design of MPI based distributed shared memory systems to support OpenMP on clusters

Alistair P. Rendell, H'sien J. Wong, A. Rendell, 2007, 2007 IEEE International Conference on Cluster Computing.

Electrostatic investigation of metal cation binding to DNA bases and base pairs

A. Rendell, A. Limaye, S. S. Pundlik, 1998 .