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Dral's Group

Practical Computational Chemistry

State Key Laboratory of Physical Chemistry of Solid Surfaces (PCOSS)
Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry
Department of Chemistry
College of Chemistry and Chemical Engineering
Xiamen University

Recent Research

Semiempirical Methods

NDDODeveloping the most accurate and consistent NDDO-based semiempirical quantum chemical methods.
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Machine Learning

MLatom 1.0Developing efficient machine learning-based methods for atomistic simulations using our package MLatom.
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Electronic Structure Calculations

EALApplying wide range of quantum chemical methods to real-world physicochemical problems.
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