Reaction site evolution during low-temperature oxidation of low-rank coal

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 43K citations

Natural Sciences, Chemistry, Visualization +15

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

Christoph Bannwarth, Sebastian Ehlert, Stefan Grimme · Journal of Chemical Theory and Computation · 2019 · 4.2K citations · Full text

Natural Sciences, Chemistry, Physics +17

Efficient evaluation of electrostatic potential with computerized optimized code

Jun Zhang, Tian Lu · Physical Chemistry Chemical Physics · 2021 · 2.4K citations

Natural Sciences, Physics, Computational Chemistry +8

A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (<i>Z</i> = 1–86)

Stefan Grimme, Christoph Bannwarth, Philip Shushkov · Journal of Chemical Theory and Computation · 2017 · 2K citations · Full text

Natural Sciences, Chemistry, Physics +17

Wavefunction and reactivity study of benzo[a]pyrene diol epoxide and its enantiomeric forms

Tian Lu, Sergio Manzetti · Structural Chemistry · 2014 · 782 citations

Natural Sciences, Chemistry, Computational Chemistry +10