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Home › Posts tagged JCC

Tag: JCC

Paper on MLatom

By Pavlo Dral Posted on June 20, 2019 Posted in Machine Learning in Chemistry, News No Comments Tagged with JCC, ML, MLatom

The mathematical and implementation details of the techniques available in MLatom: A Package for Atomistic Simulations with Machine Learning are reported.

How Valid Is the NDDO Approximation?

By Pavlo Dral Posted on December 14, 2018 Posted in Method Development, News, Semiempirical Methods No Comments Tagged with Big Data, JCC, NDDO, OMx, SQC

We comprehensively analyzed the validity of the NDDO (neglect of diatomic differential overlap) approximation, which forms the basis for most modern semiempirical quantum chemical methods.

News & Posts

  • MLatom joins Xiamen Atomistic Computing Suite
  • Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods
  • Predicting the future of excitation energy transfer in light-harvesting complex with artificial intelligence-based quantum dynamics
  • AIQM1 paper is top 25 most downloaded Nature Communications articles in chemistry and materials sciences published in 2021
  • Speeding up quantum dissipative dynamics of open systems with kernel methods

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