Tags: computational chemistry

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  1. A Python Script for Siesta Structure/Coordinate Block Generation

    06 Jan 2020 | | Contributor(s):: Kamalpreet Singh

    Siesta Structure/Coordinate Block Generation This script will read a .xyz file and prepare a coordinate file for Siesta. The coordinate block can be copied directly to the clipboard or saved as a text file.

  2. A Python Script For Energy Diagram Generation (CP2K NEB)

    16 Dec 2019 | | Contributor(s):: Kamalpreet Singh, Oleksandr Voznyy

    This python script utilizes the .ener file generated by an NEB calculation performed in CP2K (quantum chemistry and solid-state physics software package) to generate the corresponding energy diagram alongside the appropriate raw data.

  3. Kerry Jeffry Wrighton Araneda


  4. Quantum Information and Computation for Quantum Chemistry

    14 Aug 2019 | | Contributor(s):: Sabre Kais

    Recently, Purdue University received $1.5 million in National Science Foundation (NSF) funding to establish a research center to study quantum information science. The Center for Quantum Information and Computation for Chemistry will investigate information techniques used to gain novel...

  5. Quantum Computers for Chemistry

    13 Aug 2019 | | Contributor(s):: Kenneth R. Brown

    In this talk, I will describe the current state of the art of chemistry on a quantum computer and explain why quantum error correction will likely be required for quantum computers to outperform conventional machines in this domain. I will present experimental results demonstrating chemistry...

  6. Ricardo Agustín Sánchez-Mancera


  7. Overview of Computational Methods and Machine Learning: Panel Discussion

    14 Jun 2019 | | Contributor(s):: Brett Matthew Savoie, Pradeep Kumar Gurunathan, Peilin Liao, Xiulin Ruan, Guang Lin

    The individual Panel Talks which accompanies this discussion can be found here.Why do we need experiments?Are your methods “descriptive” or “predictive”?Do you work with any other theory/simulation groups?On the 5 year timescale: is machine-learning hype or a real...

  8. Overview of Computational Methods and Machine Learning: Panel Talks

    14 Jun 2019 | | Contributor(s):: Brett Matthew Savoie, Pradeep Kumar Gurunathan, Peilin Liao, Xiulin Ruan, Guang Lin

    The Panel Discussion which follows these individual presentations can be found here.Individucal Presentations:Theory and Machine Learning in the Chemical Sciences, Brett Matthew Savoie;Divide and Conquer with QM/MM Methods, Pradeep Kumar Gurunathan;Computational Chemistry/Materials, Peilin...

  9. 3 min. Research Talk: The Exciton Spectra Simulator of Photosynthetic Protein-pigment Complex

    04 Feb 2019 | | Contributor(s):: Qifeng Chen

  10. 3 min. Research Talk: Computational Catalysis - Creating a User-Friendly Tool for Research and Education

    31 Jan 2019 | | Contributor(s):: Kevin Greenman

    Heterogeneous catalysis is used in a significant portion of production processes in the industrialized world, which makes maximizing the efficiency of catalysts a high priority. However, the immense number of candidates for new catalysts precludes the possibility of testing all of them by...

  11. Yuriy Snyder


  12. Searle Aichelle Santos Duay


  13. James Kubicki

    Kubicki is a 2016 Interdisciplinary Research (IDR) Fellow responsive to the Office of Research and Sponsored Projects as well as the Office of the Provost. As an IDR Fellow, he will form a research...


  14. Frank Schuhmacher

    In 1987 graduated shortened training as a physics laboratorywith special distinction.Then work as a physics laboratory at Hoechst AG. Subsequently, a study of the physical technology.Working as an...


  15. Dibya Prakash Rai


  16. Applying Machine Learning to Computational Chemistry: Can We Predict Molecular Properties Faster without Compromising Accuracy?

    14 Aug 2017 | | Contributor(s):: Hanjing Xu, Pradeep Kumar Gurunathan

    Non-covalent interactions are crucial in analyzing protein folding and structure, function of DNA and RNA, structures of molecular crystals and aggregates, and many other processes in the fields of biology and chemistry. However, it is time and resource consuming to calculate such interactions...

  17. Forces That Govern Life: On the Way to Understanding Intermolecular Interactions

    20 Jul 2017 | | Contributor(s):: Lyudmila V. Slipchenko

    This talk will overview our recent work on the Effective Fragment Potential (EFP) method. EFP is a model potential designed for describing non-covalent interactions. The absence of fitted parameters and a natural partitioning of the interaction energy into Coulomb, polarization, dispersion, and...

  18. NNCI Modeling/Simulation Tools List

    07 Jun 2017 | Datasets | Contributor(s):

    By NNCI Computation

    Purdue University

    NNCI Modeling/Simulation Tools List provides a collective inventory of modeling and simulation resources and capabilities across NNCI sites and includes helpful information such as a point of...


  19. Robert Radcliffe Gotwals


  20. Aliaskei Bakavets