General atomic and molecular electronic structure system

Loop optimization for a class of memory-constrained computations

ICS '01 Proceedings of the 15th international conference on Supercomputing

Parallel programming with message passing and directives

Computing in Science and Engineering

Benchmarking with Real Industrial Applications: The SPEC High-Performance Group

IEEE Computational Science & Engineering

New Materials Design

ICCS '01 Proceedings of the International Conference on Computational Sciences-Part I

QMView and GAMESS: integration into the world wide computational grid

Proceedings of the 2002 ACM/IEEE conference on Supercomputing

Massively parallel linear-scaling algorithm in an ab initio local-orbital total-energy method

Journal of Computational Physics

Entropia: architecture and performance of an enterprise desktop grid system

Journal of Parallel and Distributed Computing - Special issue on computational grids

Parameter scan of an effective group difference pseudopotential using grid computing

New Generation Computing - Grid systems for life sciences

Enabling the Efficient Use of SMP Clusters: The GAMESS/DDI Model

Proceedings of the 2003 ACM/IEEE conference on Supercomputing

Incorporation of middleware and grid technologies to enhance usability in computational chemistry applications

Future Generation Computer Systems

Full Electron Calculation Beyond 20,000 Atoms: Ground Electronic State of Photosynthetic Proteins

SC '05 Proceedings of the 2005 ACM/IEEE conference on Supercomputing

Calibrating quantum chemistry: A multi-teraflop, parallel-vector, full-configuration interaction program for the Cray-X1

SC '05 Proceedings of the 2005 ACM/IEEE conference on Supercomputing

An End-to-End Web Services-Based Infrastructure for Biomedical Applications

GRID '05 Proceedings of the 6th IEEE/ACM International Workshop on Grid Computing

Tackling component interoperability in quantum chemistry software

Proceedings of the 2007 symposium on Component and framework technology in high-performance and scientific computing

Theoretical study on structures of gold, silver and copper clusters using relativistic model core potentials

COMPUCHER'07 Proceedings of the 1st WSEAS International Conference on Computational Chemistry

Constructing a performance database for large-scale quantum chemistry packages

Proceedings of the 2008 Spring simulation multiconference

Fractional factorial design for parameter sweep experiments using Nimrod/E

Scientific Programming - Large-Scale Programming Tools and Environments

Theoretical study of pure (Si$_{n}$) and doped silicon (AlSi$_{n-1}$ and PSi$_{n-1}$) clusters (n=2-13) using ab initio molecular orbital theory

Journal of Computational Methods in Sciences and Engineering - Silicon Clusters

Nimrod/K: towards massively parallel dynamic grid workflows

Proceedings of the 2008 ACM/IEEE conference on Supercomputing

Accurate Numerical Computation of Rovibrational G Matrices in Molecules of Arbitrary Size

ICCSA '08 Proceeding sof the international conference on Computational Science and Its Applications, Part I

Common Format for Quantum Chemistry Interoperability: Q5Cost Format and Library

ICCSA '08 Proceeding sof the international conference on Computational Science and Its Applications, Part I

GridFMO Quantum chemistry of proteins on the grid

GRID '07 Proceedings of the 8th IEEE/ACM International Conference on Grid Computing

High performance computation and interactive display of molecular orbitals on GPUs and multi-core CPUs

Proceedings of 2nd Workshop on General Purpose Processing on Graphics Processing Units

Electronic Structure Calculations and Adaptation Scheme in Multi-core Computing Environments

ICCS '09 Proceedings of the 9th International Conference on Computational Science: Part I

Adaptive Application Composition in Quantum Chemistry

QoSA '09 Proceedings of the 5th International Conference on the Quality of Software Architectures: Architectures for Adaptive Software Systems

Location of amide I mode of vibration in computed data utilizing constructed neural networks

Expert Systems with Applications: An International Journal

Development of high performance scientific components for interoperability of computing packages

SpringSim '09 Proceedings of the 2009 Spring Simulation Multiconference

Antagonist binding in the rat muscarinic receptor

Computational Biology and Chemistry

Brief communication: Ab initio fragment molecular orbital (FMO) method applied to analysis of the ligand-protein interaction in a pheromone-binding protein

Computational Biology and Chemistry

Molecular orbital calculations on embedded middle density cluster system

PDCS '07 Proceedings of the 19th IASTED International Conference on Parallel and Distributed Computing and Systems

Incorporation of middleware and grid technologies to enhance usability in Computational Chemistry applications

Future Generation Computer Systems

Recent advances in QM and QM/MM methods

ICCS'03 Proceedings of the 2003 international conference on Computational science

Management of web and associated grid technologies for quantum chemistry computation

ICCS'03 Proceedings of the 2003 international conference on Computational science

Computational quantum chemistry experiments via the web

ICCS'03 Proceedings of the 2003 international conference on Computational science

Performance modeling for dynamic algorithm selection

ICCS'03 Proceedings of the 2003 international conference on Computational science

Uniform access to the distributed resources for the computational chemistry using UNICORE

ICCS'03 Proceedings of the 2003 international conference on Computational science: PartII

Design and implementation of intelligent scheduler for Gaussian portal on quantum chemistry grid

ICCS'03 Proceedings of the 2003 international conference on Computational science: PartIII

Computational and experimental approaches to determining the structure and interaction potentials of prototypical biological systems

Journal of Computational Methods in Sciences and Engineering

Theoretical study of the linear and nonlinear optical properties of the Photosensibilizer molecules: Photofrin and foscan in gas phase

Journal of Computational Methods in Sciences and Engineering - II Congress of Theoretical and Computational Physical Chemistry, Choroni, Venezuela, 2008

A Block-Oriented Language and Runtime System for Tensor Algebra with Very Large Arrays

Proceedings of the 2010 ACM/IEEE International Conference for High Performance Computing, Networking, Storage and Analysis

Voronoi-cell finite difference method for accurate electronic structure calculation of polyatomic molecules on unstructured grids

Journal of Computational Physics

Elongation-CIS method: Describing excited states of large molecular systems in regionally localized molecular orbital basis

Journal of Computational Methods in Sciences and Engineering - Atomic and molecular nonlinear optics: Theory, Experiment and Computation A homage to the pioneering work of Stanisław Kielich (1925-1993)

Magnetic properties of Co6On (n = 0–9, 12)

Journal of Nanomaterials

Methods of creating student cluster competition teams

Proceedings of the 2011 TeraGrid Conference: Extreme Digital Discovery

A haptic framework for the study of inter-molecular interactions

International Journal of Technology Enhanced Learning

Per-call energy saving strategies in all-to-all communications

EuroMPI'11 Proceedings of the 18th European MPI Users' Group conference on Recent advances in the message passing interface

Asynchronous invocation of adaptations in electronic structure calculations

Proceedings of the 19th High Performance Computing Symposia

Sustained systems performance monitoring at the U. S. Department of Defense high performance computing modernization program

State of the Practice Reports

Toxic CO detection by B12N12 nanocluster

Microelectronics Journal

GridCertLib: A Single Sign-on Solution for Grid Web Applications and Portals

Journal of Grid Computing

Scientific workflow infrastructure for computational chemistry on the grid

ICCS'06 Proceedings of the 6th international conference on Computational Science - Volume Part III

Interactive real-time 3d visualization of grid portal for quantum mechanics

ICCSA'06 Proceedings of the 6th international conference on Computational Science and Its Applications - Volume Part I

A Neural-Network Controlled Dynamic Evolutionary Scheme for Global Molecular Geometry Optimization

International Journal of Applied Mathematics and Computer Science - Issues in Advanced Control and Diagnosis

Parallelization of general matrix multiply routines using OpenMP

WOMPAT'04 Proceedings of the 5th international conference on OpenMP Applications and Tools: shared Memory Parallel Programming with OpenMP

Haptic and visual rendering for multi-modal exploration of molecular information

BCS '10 Proceedings of the 24th BCS Interaction Specialist Group Conference

A framework for the design and reuse of grid workflows

SAG'04 Proceedings of the First international conference on Scientific Applications of Grid Computing

InSilicoLab --- managing complexity of chemistry computations

Building a National Distributed e-Infrastructure - PL-Grid

GPU computing in biomolecular modeling and nanodesign

MMCP'11 Proceedings of the 2011 international conference on Mathematical Modeling and Computational Science

AlN nanotube as a potential electronic sensor for nitrogen dioxide

Microelectronics Journal

CheckDen: a computer program to generate 1D, 2D and 3D grids of functions dependent on the molecular ab initio electron density

Computational Biology and Chemistry

Grid enabled high level ab initio electronic structure calculations for the n2+n2 exchange reaction

ICCSA'12 Proceedings of the 12th international conference on Computational Science and Its Applications - Volume Part I

Heuristic static load-balancing algorithm applied to the fragment molecular orbital method

SC '12 Proceedings of the International Conference on High Performance Computing, Networking, Storage and Analysis

Refactoring and automated performance tuning of computational chemistry application codes

Proceedings of the Winter Simulation Conference

Automatically mining program build information via signature matching

Proceedings of the 11th ACM SIGPLAN-SIGSOFT Workshop on Program Analysis for Software Tools and Engineering

Energy saving strategies for parallel applications with point-to-point communication phases

Journal of Parallel and Distributed Computing

DDS: A deadlock detection-based scheduling algorithm for workflow computations in HPC systems with storage constraints

Parallel Computing

Multi reference versus coupled cluster ab initio calculations for the n2 + n2 reaction channels

ICCSA'13 Proceedings of the 13th international conference on Computational Science and Its Applications - Volume 1