Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng, +215

The Journal of Chemical Physics

Recent developments in the P<scp>y</scp>SCF program package

Qiming Sun, Xing Zhang, Samragni Banerjee, +46

The Journal of Chemical Physics

EngineeringMachine LearningComputational ChemistryChemistrySoftware Analysis +17

P <scp>SI4</scp> 1.4: Open-source software for high-throughput quantum chemistry

Daniel G. A. Smith, Lori A. Burns, Andrew C. Simmonett, +32

The Journal of Chemical Physics

NAMD goes quantum: an integrative suite for hybrid simulations

Marcelo C. R. Melo, Rafael C. Bernardi, Till Rudack, +10

Nature Methods

Quantum ScienceIntegrative SuiteQuantum ComputingPhysicsEngineering +3

PyContact: Rapid, Customizable, and Visual Analysis of Noncovalent Interactions in MD Simulations

Maximilian Scheurer, P. J. Rodenkirch, Marc Siggel, +4

Biophysical Journal

Molecular DockingEngineeringPhysicsMedicineMolecular Biology +11

Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry

Daniel G. A. Smith, Lori A. Burns, Andrew C. Simmonett, +32

Qcschema Data FormatEngineeringComputational ChemistryChemistryQuantum Programming +18

VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments

Žilvinas Rinkevičius, Xin Li, Olav Vahtras, +8

Wiley Interdisciplinary Reviews Computational Molecular Science

EngineeringComputational ChemistryHigh‐performance Computing EnvironmentsHigh Performance ComputingSupercomputer Architecture +16

adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods

Michael F. Herbst, Maximilian Scheurer, Thomas Fransson, +2

Wiley Interdisciplinary Reviews Computational Molecular Science

EngineeringComputer-aided DesignComputational ChemistryChemistryVersatile Toolkit +19

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCE<scp>ngine</scp>): Automation and interoperability among computational chemistry programs

Daniel G. A. Smith, Annabelle Lolinco, Zachary L. Glick, +44

The Journal of Chemical Physics

EngineeringCommunity EffortsComputational ChemistryChemistryQuantum Programming +18

Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems

Maximilian Scheurer, Michael F. Herbst, Peter Reinholdt, +3

Journal of Chemical Theory and Computation

Biophysical ModelingLocalized Excited StatePolarizable Embedding CombinedTackling Excited StatesEngineering +19