本页面的中文版：http://www.keinsci.com/members/Tian_Lu.shtml

Tian Lu（卢天）

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Information

• Contact: sobereva[at]sina.com, QQ: 190258442
• ORCID: 0000-0002-1822-1229
• Google Scholar：http://scholar.google.com.cn/citations?user=tiKE0qkAAAAJ
• Research Gate：https://www.researchgate.net/profile/Tian_Lu
• Blog: http://sobereva.com

Position and Affiliation

Founder and director, Beijing Kein Research Center for Natural Sciences (http://www.keinsci.com)

Research interests and expertise

• Wavefunction analysis
• Methodology of computational quantum chemistry
• Molecular dynamics
• First-principles

Achievements in / contribution to the field of computational chemistry

• Publications: See Google Scholar shown above. Totally cited by more than 70000 times (until 2026-Jun)
• Developed about 30 computational chemistry codes, see this link for complete list; among which, Multiwfn (http://sobereva.com/multiwfn) has been the most popular and powerful code for wavefunction analysis.
• Founded Computational Chemistry Commune (http://bbs.keinsci.com), which is a very famous, active, professional forum for discussing quantum chemistry, wavefunction analysis, molecular modelling, first-principles, and so on.
• Owner of "thinker commune" QQ group (18616395, 466017436, 764390338, 952770028), which is one of the largest (>10000 members) and most professional QQ discussion group in computational chemistry field.
• Answered countless questions for computational chemistry researchers via forum, QQ, and E-mail since very long time ago (reply about 20000 questions per year on average)
• Wrote hundreds of high quality blog articles about computational chemistry.
• Successfully organized more than 60 times of computational chemistry workshops in China and totally talked more than 2000 hours.

Journal Referee

Naure, Nature Chemistry/Communication, Angewandte Chemie, Carbon, J. Phys. Chem. Lett., J. Chem. Phys., Chem. Eng. J., J. Comput. Chem., Nano Lett., npj Comput. Mater., ACS Catal., and so on (>100 journals)

Personal interests

Japanese anime and manga, Music (in particular ACG music and Czech pop & rock), Computer hardware-collection, Programming (especially Fortran)

Representative papers:

1. Tian Lu, Hongwei Tan, et al., New insights into the activation of Escherichia coli tyrosine kinase revealed by molecular dynamics simulation and biochemical analysis, Biochemistry, 48, 7986-7995 (2009)
2. Tian Lu*, Feiwu Chen, Multiwfn: A multifunctional wavefunction analyzer, J. Comput. Chem., 33, 580-592 (2012)
3. Tian Lu, Feiwu Chen*, Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space, J. Phys. Chem. A, 117, 3100-3108 (2013)
4. Saeedreza Emamian*, Tian Lu*, et al., Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms-in-Molecules Descriptors, Binding Energies, and Energy Components of Symmetry-Adapted Perturbation Theory, J. Comput. Chem., 40, 2868-2881 (2019)
5. Zeyu Liu, Tian Lu*, Qinxue Chen, Intermolecular interaction characteristics of the all-carboatomic ring, cyclo[18]carbon: Focusing on molecular adsorption and stacking, Carbon, 171, 514-523 (2021) DOI: 10.1016/j.carbon.2020.09.048
6. Tian Lu*, Qinxue Chen, Ultrastrong regulation effect of electric field on all-carboatomic ring, cyclo[18]carbon, ChemPhysChem, 22, 386-395 (2021) DOI: 10.1002/cphc.202000903
7. Tian Lu*, Qinxue Chen, Interaction Region Indicator: A Simple Real Space Function Clearly Revealing Both Chemical Bonds and Weak Interactions, Chemistry—Methods, 1, 231-239 (2021) DOI: 10.1002/cmtd.202100007
8. Tian Lu*, Qinxue Chen, Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems, J. Comput. Chem., 43, 539-555 (2022) DOI: 10.1002/jcc.26812
9. Tian Lu*, Qinxue Chen, Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory, J. Phys. Chem. A, 127, 7023-7035 (2023) DOI: 10.1021/acs.jpca.3c04374
10. Tian Lu, A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn, J. Chem. Phys., 161, 082503 (2024) DOI: 10.1063/5.0216272
11. Tian Lu, Visualization Analysis of Covalent and Noncovalent Interactions in Real Space, Angew. Chem. Int. Ed. (2025) DOI: 10.1002/anie.202504895