ORBKIT: A modular python toolbox for cross-platform postprocessing of quantum chemical wavefunction data

DensToolKit: A comprehensive open-source package for analyzing the electron density and its derivative scalar and vector fields

(2015) J.M. Solano-Altamirano et al.   COMPUTER PHYSICS COMMUNICATIONS

Laser-Driven Hole Trapping in a Ge/Si Core–Shell Nanocrystal: An Atomistic Configuration Interaction Perspective

(2015) G. Hermann et al.   Journal of Physical Chemistry C

Imaging the Ultrafast Photoelectron Transfer Process in Alizarin-TiO2

(2015) Tatiana Gomez et al.   MOLECULES

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Electronic and nuclear flux densities in theH2molecule

(2014) G. Hermann et al.   PHYSICAL REVIEW A

Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space

(2013) Tian Lu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electron Density Dynamics in the Electronic Ground State: Motion Along the Kekulé Mode of Benzene

(2012) Axel Schild et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

Mayavi: 3D Visualization of Scientific Data

(2011) Prabhu Ramachandran et al.   COMPUTING IN SCIENCE & ENGINEERING

The NumPy Array: A Structure for Efficient Numerical Computation

(2011) Stéfan van der Walt et al.   COMPUTING IN SCIENCE & ENGINEERING

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Psi4: an open-source ab initio electronic structure program

(2011) Justin M. Turney et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Cython: The Best of Both Worlds

(2010) Stefan Behnel et al.   COMPUTING IN SCIENCE & ENGINEERING

Revealing Noncovalent Interactions

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

Topology of Electron Charge Density for Chemical Bonds from Valence Bond Theory: A Probe of Bonding Types

(2009) Lixian Zhang et al.   CHEMISTRY-A EUROPEAN JOURNAL

CheckDen, a program to compute quantum molecular properties on spatial grids

(2009) Luis F. Pacios et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

cclib: A library for package-independent computational chemistry algorithms

(2007) Noel M. O'boyle et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY