Tian Lu

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 26

Top Topics

Density Functional Theory

Clinical Decision Support

Top Venues

Physical chemistry chemical physics : PCCP

Journal of molecular modeling

Journal of computational chemistry

The journal of physical chemistry. A

This page only lists publications with an associated author ORCID identifier.

Publications

Tian Lu
Theoretical Prediction and Comprehensive Characterization of an All-Nitrogenatomic Ring, Cyclo[18]Nitrogen (N 18 ). Chemphyschem : a European journal of chemical physics and physical chemistry 25 (16) (2024)
Xin He, Tian Lu, Chunying Rong, Wenjian Liu, Paul W Ayers, Shubin Liu
Energetic Information from Information-Theoretic Approach in Density Functional Theory as Quantitative Measures of Physicochemical Properties. Journal of chemical theory and computation 20 (14) (2024)
Xin He, Tian Lu, Chunying Rong, Wenjian Liu, Paul W Ayers, Shubin Liu
Energetic Information from Information-Theoretic Approach in Density Functional Theory as Quantitative Measures of Physicochemical Properties. Journal of chemical theory and computation (2024)
Tian Lu
Theoretical Prediction and Comprehensive Characterization of an All-Nitrogenatomic Ring, Cyclo[18]Nitrogen (N 18 ). Chemphyschem : a European journal of chemical physics and physical chemistry (2024)
Zeyu Liu, Xia Wang, Tian Lu, Xiufen Yan, Jiaojiao Wang, Yang Wu, Jingbo Xu, Zhibo Xie
Theoretical design of a dual-motor nanorotator composed of all-carboatomic cyclo[18]carbon and a figure-of-eight carbon hoop. Chemical communications (Cambridge, England) (2023)
Zeyu Liu, Xia Wang, Tian Lu, Jiaojiao Wang, Xiufen Yan, Yang Wu, Jingbo Xu
Molecular assembly with a figure-of-eight nanohoop as a strategy for the collection and stabilization of cyclo[18]carbon. Physical chemistry chemical physics : PCCP (2023)
Tian Lu, Qinxue Chen
Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory. The journal of physical chemistry. A (2023)
Yang Wu, Zeyu Liu, Tian Lu, Mesías Orozco-Ic, Jingbo Xu, Xiufen Yan, Jiaojiao Wang, Xia Wang
Exploring the Aromaticity Differences of Isoelectronic Species of Cyclo[18]carbon (C 18 ), B 6 C 6 N 6 , and B 9 N 9 : The Role of Carbon Atoms as Connecting Bridges. Inorganic chemistry (2023)
Zeyu Liu, Jiaojiao Wang, Qing Zhou, Tian Lu, Xia Wang, Xiufen Yan, Mengdi Zhao, Aihua Yuan
Size dependence of optical nonlinearity for H-capped carbon chains, H-(CC) n -H ( n = 3-15): analysis of its nature and prediction for long chains. Physical chemistry chemical physics : PCCP (2023)
Xia Wang, Zeyu Liu, Xiufen Yan, Tian Lu, Haowei Wang, Weiwei Xiong, Mengdi Zhao
Photophysical properties and optical nonlinearity of cyclo[18]carbon (C 18 ) precursors, C 18 -(CO) n ( n = 2, 4, and 6): focusing on the effect of the carbonyl groups. Physical chemistry chemical physics : PCCP 24 (12) (2022)
Tian Lu, Qinxue Chen
Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems. Journal of computational chemistry 43 (8) (2022)
Shujing Zhong, Xin He, Siyuan Liu, Bin Wang, Tian Lu, Chunying Rong, Shubin Liu
Toward Density-Based and Simultaneous Description of Chemical Bonding and Noncovalent Interactions with Pauli Energy. The journal of physical chemistry. A 126 (15) (2022)
Tian Lu
Correction to: Simple, reliable, and universal metrics of molecular planarity. Journal of molecular modeling 27 (10) (2021)
Tian Lu, Qinxue Chen
Ultrastrong Regulation Effect of the Electric Field on the All-Carboatomic Ring Cyclo[18]Carbon*. Chemphyschem : a European journal of chemical physics and physical chemistry 22 (4) (2021)
Xia Wang, Zeyu Liu, Xiufen Yan, Tian Lu, Wenlong Zheng, Weiwei Xiong
Bonding Character, Electron Delocalization, and Aromaticity of Cyclo[18]Carbon (C 18 ) Precursors, C 18 -(CO) n (n=6, 4, and 2): Focusing on the Effect of Carbonyl (-CO) Groups. Chemistry (Weinheim an der Bergstrasse, Germany) 28 (7) (2021)
Zeyu Liu, Tian Lu, Aihua Yuan, Xia Wang, Qinxue Chen, Xiufen Yan
Remarkable Size Effect on Photophysical and Nonlinear Optical Properties of All-Carboatomic Rings, Cyclo[18]carbon and Its Analogues. Chemistry, an Asian journal 16 (16) (2021)
Bin Wang, Dongbo Zhao, Tian Lu, Shubin Liu, Chunying Rong
Quantifications and Applications of Relative Fisher Information in Density Functional Theory. The journal of physical chemistry. A 125 (17) (2021)
Jun Zhang, Tian Lu
Efficient evaluation of electrostatic potential with computerized optimized code. Physical chemistry chemical physics : PCCP 23 (36) (2021)
Zeyu Liu, Tian Lu, Qinxue Chen
Comment on "Theoretical investigation on bond and spectrum of cyclo[18]carbon (C18) with sp-hybridized". Journal of molecular modeling 27 (2) (2021)
Tian Lu
Simple, reliable, and universal metrics of molecular planarity. Journal of molecular modeling 27 (9) (2021)
Chunna Guo, Xin He, Chunying Rong, Tian Lu, Shubin Liu, Pratim Kumar Chattaraj
Local Temperature as a Chemical Reactivity Descriptor. The journal of physical chemistry letters 12 (23) (2021)
Zeyu Liu, Ziqi Tian, Tian Lu, Shugui Hua
Theoretical Framework of 1,3-Thiazolium-5-Thiolates Mesoionic Compounds: Exploring the Nature of Photophysical Property and Molecular Nonlinearity. The journal of physical chemistry. A 124 (27) (2020)
Tian Lu, Qinxue Chen
van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactions. Journal of molecular modeling 26 (11) (2020)
Saeedreza Emamian, Tian Lu, Holger Kruse, Hamidreza Emamian
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. Journal of computational chemistry 40 (32) (2019)
Zhifeng Lin, Tian Lu, Xun-Lei Ding
A theoretical investigation on doping superalkali for triggering considerable nonlinear optical properties of Si12 C12 nanostructure. Journal of computational chemistry 38 (18) (2017)
Xiaofang Cao, Chunying Rong, Aiguo Zhong, Tian Lu, Shubin Liu
Molecular acidity: An accurate description with information-theoretic approach in density functional reactivity theory. Journal of computational chemistry 39 (2) (2017)