Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Andrew C Simmonett

6PUBLICATIONS

70CO-AUTHORS

Programming languagesStatistical mechanics in chemistryMicroelectromechanical systems (MEMS)Theoretical quantum chemistryCondensed matter modelling and density functional theory

Featured researcher

Get your video featured.

Publish with JoVE

Featured researcher

Get your video featured.

Publish with JoVE

Publications (6)

Sort by Publication Date:

|Dec 02, 2021

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.

Daniel G A Smith, Annabelle T Lolinco, Zachary L Glick

|Mar 16, 2021

Analytical Hessians for Ewald and particle mesh Ewald electrostatics.

Andrew C Simmonett, Bernard R Brooks

|Feb 09, 2021

A compression strategy for particle mesh Ewald theory.

Andrew C Simmonett, Bernard R Brooks

|Jan 15, 2021

A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations.

Xiaoliang Pan, Kwangho Nam, Evgeny Epifanovsky

|May 17, 2020

Psi4 1.4: Open-source software for high-throughput quantum chemistry.

Daniel G A Smith, Lori A Burns, Andrew C Simmonett

|Nov 04, 2017

Mapping the Drude polarizable force field onto a multipole and induced dipole model.

Jing Huang, Andrew C Simmonett, Frank C Pickard

Pageof 1

Frequent Collaborators

2 joint publications

Zachary L Glick

2 joint publications

Jeffrey B Schriber

2 joint publications

Daniel G A Smith

2 joint publications

Lori A Burns

2 joint publications

Maximilian Scheurer

2 joint publications

Peter Kraus

2 joint publications

Holger Kruse

2 joint publications

Roberto Di Remigio

2 joint publications

Asem Alenaizan

2 joint publications

Jonathon P Misiewicz

Frequent Collaborators

2 joint publications

Zachary L Glick

2 joint publications

Jeffrey B Schriber

2 joint publications

Daniel G A Smith

2 joint publications

Lori A Burns

Top Related Videos

New Features in Visual Dynamics 3.0

New Features in Visual Dynamics 3.0

Published on : Aug 09, 2024

Computation of Atmospheric Concentrations of Molecular Clusters from <em>ab initio</em> Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from <em>ab initio</em> Thermochemistry

Published on : Apr 08, 2020

Three-Dimensional Particle Shape Analysis Using X-ray Computed Tomography: Experimental Procedure and Analysis Algorithms for Metal Powders

Three-Dimensional Particle Shape Analysis Using X-ray Computed Tomography: Experimental Procedure and Analysis Algorithms for Metal Powders

Published on : Dec 04, 2020

See more related videos

Top Related Videos

New Features in Visual Dynamics 3.0

New Features in Visual Dynamics 3.0

Published on : Aug 09, 2024

Computation of Atmospheric Concentrations of Molecular Clusters from <em>ab initio</em> Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from <em>ab initio</em> Thermochemistry

Published on : Apr 08, 2020

Three-Dimensional Particle Shape Analysis Using X-ray Computed Tomography: Experimental Procedure and Analysis Algorithms for Metal Powders

Three-Dimensional Particle Shape Analysis Using X-ray Computed Tomography: Experimental Procedure and Analysis Algorithms for Metal Powders

Published on : Dec 04, 2020

See more related videos