An Ab Initio Exciton Model Including Charge-Transfer Excited States
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journal
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July 2017 |
970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13
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July 2009 |
The Galaxy platform for accessible, reproducible and collaborative biomedical analyses: 2018 update
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journal
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May 2018 |
Ab Initio Nonadiabatic Quantum Molecular Dynamics
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journal
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February 2018 |
Molpro: a general-purpose quantum chemistry program package: Molpro
- Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald
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Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
https://doi.org/10.1002/wcms.82
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journal
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July 2011 |
Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation
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journal
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January 2008 |
Scaling Predictive Modeling in Drug Development with Cloud Computing
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December 2014 |
Automated Discovery and Refinement of Reactive Molecular Dynamics Pathways
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journal
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January 2016 |
Singularity: Scientific containers for mobility of compute
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journal
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May 2017 |
Cloud Parallel Processing of Tandem Mass Spectrometry Based Proteomics Data
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September 2012 |
Fast Parallel Algorithms for Short-Range Molecular Dynamics
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March 1995 |
Quantum and thermal effects in H 2 dissociative adsorption: Evaluation of free energy barriers in multidimensional quantum systems
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journal
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February 1994 |
Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model
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January 2017 |
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
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September 2015 |
Automating NEURON Simulation Deployment in Cloud Resources
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September 2016 |
Charge Transfer and Polarization in Solvated Proteins from Ab Initio Molecular Dynamics
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June 2011 |
Ab Initio Quantum Chemistry for Protein Structures
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October 2012 |
Reversible multiple time scale molecular dynamics
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August 1992 |
Optimal cloud use of quartic force fields: The first purely commercial cloud computing based study for rovibrational analysis of SiCH −
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August 2015 |
Nuclear Data for Astrophysics Research: A New Online Paradigm
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August 2011 |
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
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December 2000 |
Ab Initio Nonadiabatic Dynamics of Multichromophore Complexes: A Scalable Graphical-Processing-Unit-Accelerated Exciton Framework
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July 2014 |
Accurate sampling using Langevin dynamics
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May 2007 |
Discovering chemistry with an ab initio nanoreactor
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November 2014 |
Borg, Omega, and Kubernetes: Lessons learned from three container-management systems over a decade
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January 2016 |
Understanding the Performance and Potential of Cloud Computing for Scientific Applications
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April 2017 |
BAGEL: Brilliantly Advanced General Electronic-structure Library: BAGEL
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August 2017 |
Cloud computing and emerging IT platforms: Vision, hype, and reality for delivering computing as the 5th utility
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June 2009 |
Multiple time step integrators in ab initio molecular dynamics
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February 2014 |
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
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January 2012 |
Crystal structure of an integral membrane light-harvesting complex from photosynthetic bacteria
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April 1995 |
Studying chemical reactivity in a virtual environment
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January 2014 |
Interactive Chemical Reactivity Exploration
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September 2014 |
Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
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August 2009 |
NeuroManager: a workflow analysis based simulation management engine for computational neuroscience
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journal
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October 2015 |
Ab Initio Interactive Molecular Dynamics on Graphical Processing Units (GPUs)
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journal
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September 2015 |
The Structure and Thermal Motion of the B800–850 LH2 Complex from Rps.acidophila at 2.0Å Resolution and 100K: New Structural Features and Functionally Relevant Motions
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March 2003 |
Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17
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November 2012 |
Multiple-Timestep ab Initio Molecular Dynamics Using an Atomic Basis Set Partitioning
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September 2015 |
Ab Initio Molecular Dynamics and Time-Resolved Photoelectron Spectroscopy of Electronically Excited Uracil and Thymine
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August 2007 |
Cloud computing for comparative genomics
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May 2010 |
Biomedical Cloud Computing With Amazon Web Services
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August 2011 |
The performance of low-cost commercial cloud computing as an alternative in computational chemistry
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March 2015 |
Molecular Rift: Virtual Reality for Drug Designers
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November 2015 |
Quantum-chemical insights from deep tensor neural networks
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January 2017 |
Sampling molecular conformations and dynamics in a multiuser virtual reality framework
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June 2018 |
Advances in electronic structure theory
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book
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January 2005 |
Harnessing cloud computing with Galaxy Cloud
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November 2011 |
Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
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March 2009 |
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
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December 2000 |
Low Cost, Scalable Proteomics Data Analysis Using Amazon’s Cloud Computing Services and Open Source Search Algorithms
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June 2009 |
Quantum chemistry structures and properties of 134 kilo molecules
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August 2014 |
A unified framework for the deployment, exposure and access of HPC applications as services in clouds
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August 2013 |
Enabling High-Performance Computing as a Service
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October 2012 |
MOLCAS-a software for multiconfigurational quantum chemistry calculations: MOLCAS
- Aquilante, Francesco; Pedersen, Thomas Bondo; Veryazov, Valera
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Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 3, Issue 2
https://doi.org/10.1002/wcms.1117
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journal
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September 2012 |
The Design, Deployment, and Evaluation of the CORAL Pre-Exascale Systems
- Vazhkudai, Sudharshan S.; de Supinski, Bronis R.; Bland, Arthur S.
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SC18: International Conference for High Performance Computing, Networking, Storage and Analysis
https://doi.org/10.1109/SC.2018.00055
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conference
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November 2018 |
LHC Cloud Computing with CernVM
- Segal, Ben; Buncic, Predrag; Aguado Sanchez, Carlos
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Proceedings of 13th International Workshop on Advanced Computing and Analysis Techniques in Physics Research — PoS(ACAT2010)
https://doi.org/10.22323/1.093.0004
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conference
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February 2011 |
The Evolution of Cloud Computing in ATLAS
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journal
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December 2015 |
Evaluating GPU Passthrough in Xen for High Performance Cloud Computing
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conference
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May 2014 |
A comparative study of high-performance computing on the cloud
- Marathe, Aniruddha; Harris, Rachel; Lowenthal, David K.
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HPDC'13: The 22nd International Symposium on High-Performance Parallel and Distributed Computing, Proceedings of the 22nd international symposium on High-performance parallel and distributed computing
https://doi.org/10.1145/2462902.2462919
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conference
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October 2018 |
A system for interactive molecular dynamics simulation
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conference
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January 2001 |