GPU accelerated implementation of NCI calculations using promolecular density

GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D3

(2016) James W. Snyder et al.   Journal of Physical Chemistry Letters

Best bang for your buck: GPU nodes for GROMACS biomolecular simulations

(2015) Carsten Kutzner et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Algorithms for GPU-based molecular dynamics simulations of complex fluids: Applications to water, mixtures, and liquid crystals

(2015) Sergey Kazachenko et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Energetics of non-covalent interactions from electron and energy density distributions

(2015) Gabriele Saleh et al.   Computational and Theoretical Chemistry

Noncovalent Interaction Analysis in Fluctuating Environments

(2013) Pan Wu et al.   Journal of Chemical Theory and Computation

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald

(2013) Romelia Salomon-Ferrer et al.   Journal of Chemical Theory and Computation

AlgoGen: A tool coupling a linear-scaling quantum method with a genetic algorithm for exploring non-covalent interactions

(2013) C. Barberot et al.   Computational and Theoretical Chemistry

HappyJIT

(2012) Andrei Homescu et al.   ACM SIGPLAN NOTICES

Semiempirical Quantum Chemical Calculations Accelerated on a Hybrid Multicore CPU–GPU Computing Platform

(2012) Xin Wu et al.   Journal of Chemical Theory and Computation

New Multithreaded Hybrid CPU/GPU Approach to Hartree–Fock

(2012) Andrey Asadchev et al.   Journal of Chemical Theory and Computation

Fast force field-based optimization of protein-ligand complexes with graphics processor

(2012) Lennart Heinzerling et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Accelerating VASP electronic structure calculations using graphic processing units

(2012) Mohamed Hacene et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Non-covalent interaction via the reduced density gradient: Independent atom model vs experimental multipolar electron densities

(2012) Gabriele Saleh et al.   Computational and Theoretical Chemistry

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

(2011) Julia Contreras-García et al.   Journal of Chemical Theory and Computation

Analysis of Hydrogen-Bond Interaction Potentials from the Electron Density: Integration of Noncovalent Interaction Regions

(2011) Julia Contreras-García et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY