Tags: computational chemistry

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

    Online Presentations | 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...

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

    Online Presentations | 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...

  3. VLE Simulator

    Tools | 14 Jun 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz

    Simulates the vapor liquid equilibrium of the first five Alkanes

  4. 3 min. Research Talk: The Exciton Spectra Simulator of Photosynthetic Protein-pigment Complex

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

  5. 3 min. Research Talk: Computational Catalysis - Creating a User-Friendly Tool for Research and Education

    Online Presentations | 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...

  6. Yuriy Snyder

    https://nanohub.org/members/218827

  7. Searle Aichelle Santos Duay

    https://nanohub.org/members/191833

  8. 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...

    https://nanohub.org/members/191499

  9. Akshat Saraf

    Chemistry PhD Student at Georg August Universität GöttingenUsing computational chemistry to better inform electrochemical experiments

    https://nanohub.org/members/190860

  10. 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...

    https://nanohub.org/members/188874

  11. Dibya Prakash Rai

    https://nanohub.org/members/187116

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

    Presentation Materials | 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...

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

    Online Presentations | 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...

  14. 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...

    https://nanohub.org/publications/172/?v=1

  15. Robert Radcliffe Gotwals

    https://nanohub.org/members/172027

  16. Aliaskei Bakavets

    https://nanohub.org/members/170620

  17. Molecular Modeling and Electronic Structure Calculations with QC-Lab

    Teaching Materials | 01 May 2017 | Contributor(s):: George C. Schatz, Baudilio Tejerina, Shelby Hatch, Jennifer Roden

    This is a purely computational project that is concerned with using the nanoHUB tool QC-Lab to create and optimize molecules, and to study their spectroscopic and structural properties. The molecules studied are generally small molecules of interest to atmospheric chemistry, however the tool...

  18. Kevin P. Greenman

    Kevin Greenman is an assistant professor of chemistry and chemical engineering at the Catholic Institute of Technology. He completed his Ph.D. in chemical engineering and computation at MIT working...

    https://nanohub.org/members/167923

  19. ab initio simulations with ORCA

    Tools | 28 Jul 2015 | Contributor(s):: nicolas onofrio, Alejandro Strachan

    ab initio and density functional theory calculations dedicated to molecular systems

  20. Fazel Shojaei

    https://nanohub.org/members/124276