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 55000 times (until 2025-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

Nature Chemistry/Communication, Angewandte Chemie, Carbon, J. Phys. Chem. Lett., J. Chem. Phys., Phys. Chem. Chem. Phys., J. Comput. Chem., Inorg. Chem., J. Org. Chem., ACS Catal., and so on (90 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