Paper on MLatom

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

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Next Step: TB-SEMO Methods?

Johannes Margraf and I have published our perspective on what semiempirical molecular orbital (SEMO) methods are and should be approximating in the article[1] dedicated to the 70th birthday of our PhD supervisor Tim Clark.

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MLatom 1.0

MLatom 1.0 release of my package for atomistic simulations with machine learning is now available.

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ODMx: New Consistent Semiempirical Methods

We have introduced two new NDDO-based semiempirical quantum-chemical methods ODM2 and ODM3, which are more consistent and accurate than other existing methods of this type.

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How Valid Is the NDDO Approximation?

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.
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Nonadiabatic Dynamics with Deep Learning

We demonstrate that deep learning can be used to perform pure machine learning nonadiabatic excited-state dynamics of molecular systems.
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Machine Learning Accelerates Excited-State Dynamics

Machine learning paves the way for massive simulations of nonadiabatic excited-state molecular dynamics.
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Self-Correcting Machine Learning and Structure-Based Sampling

Structure-based sampling and self-correcting machine learning is used for precise representation of molecular potential energy surfaces and calculating vibrational levels with spectroscopic accuracy (errors less than 1 cm−1 relative to the reference ab initio spectrum) decreasing the number of required quantum mechanical calculations by up to 90%.
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The Effect of the Heteroatom in Organic Acceptors with Acridophosphine Scaffold

A series of the substituted two-electron acceptors with a dicyanomethylene-bridged acridophosphine scaffold has been prepared and compared with the nitrogen-containing counterpart using various spectroscopic, electrochemical and theoretical methods.
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Stable Chiral Dithia-Bridged Hetero[4]helicene Radical Cation

A stable axially chiral radical cation of dithia-bridged hetero[4]helicene has been synthesized and analyzed using experimental and theoretical methods.
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