Wei Li

发表

An On-the-fly Approach to Construct Generalized Energy‒Based Fragmentation Machine Learning Force Fields of Complex Systems.

Shuhua Li, Jing Ma, Zheng Cheng, 2020, The journal of physical chemistry. A.

Divide-and-conquer local correlation approach to the correlation energy of large molecules.

Wei Li, Shuhua Li, Shuhua Li, 2004, The Journal of chemical physics.

An efficient fragment-based approach for predicting the ground-state energies and structures of large molecules.

Wei Li, Shuhua Li, Shuhua Li, 2005, Journal of the American Chemical Society.

A localized molecular-orbital assembler approach for Hartree-Fock calculations of large molecules.

Wei Li, Shuhua Li, Shuhua Li, 2005, The Journal of chemical physics.

A fragment energy assembler method for Hartree-Fock calculations of large molecules.

Wei Li, Shuhua Li, Shuhua Li, 2006, The Journal of chemical physics.

Generalized energy-based fragmentation approach for computing the ground-state energies and properties of large molecules.

Wei Li, Yuansheng Jiang, Shuhua Li, 2007, The journal of physical chemistry. A.

Geometry optimizations and vibrational spectra of large molecules from a generalized energy-based fragmentation approach.

Wei Li, Jian-Guo Yu, Shuhua Li, 2008, The journal of physical chemistry. A.

Fragmentation-based QM/MM simulations: length dependence of chain dynamics and hydrogen bonding of polyethylene oxide and polyethylene in aqueous solutions.

Wei Li, Shuhua Li, Hui Li, 2008, The journal of physical chemistry. B.

Recent developments in the general atomic and molecular electronic structure system.

Michael W. Schmidt, Alistair P. Rendell, Bryce M. Westheimer, 2020, The Journal of chemical physics.

An efficient implementation of the "cluster-in-molecule" approach for local electron correlation calculations.

Wei Li, Yuansheng Jiang, Shuhua Li, 2006, The Journal of chemical physics.

Local correlation calculations using standard and renormalized coupled-cluster approaches.

Wei Li, Shuhua Li, Piotr Piecuch, 2009, The Journal of chemical physics.

Improved design of orbital domains within the cluster-in-molecule local correlation framework: single-environment cluster-in-molecule ansatz and its application to local coupled-cluster approach with singles and doubles.

Wei Li, Piotr Piecuch, P. Piecuch, 2010, The journal of physical chemistry. A.

The Cobalt-Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations.

Wei Li, Nicholas P. Bauman, Piotr Lodowski, 2012, Journal of chemical theory and computation.

Linear scaling explicitly correlated MP2-F12 and ONIOM methods for the long-range interactions of the nanoscale clusters in methanol aqueous solutions.

Wei Li, 2013, The Journal of chemical physics.

LSQC: Low scaling quantum chemistry program

Shuhua Li, Wei Li, Dongbo Zhao, 2015 .

Thermochemical kinetics for multireference systems: addition reactions of ozone.

P. Piecuch, D. Truhlar, O. Tishchenko, 2009, The journal of physical chemistry. A.

Improved generalized energy-based fragmentation approach and its applications to the binding energies of supramolecular complexes

Shuhua Li, Jing Ma, Wei Li, 2019, Electronic Structure.

Accurate prediction of the structure and vibrational spectra of ionic liquid clusters with the generalized energy-based fragmentation approach: critical role of ion-pair-based fragmentation.

Shuhua Li, Wei Li, Yunzhi Li, 2018, Physical chemistry chemical physics : PCCP.

Ab initio molecular dynamics with intramolecular noncovalent interactions for unsolvated polypeptides

Shuhua Li, Wei Li, Tao Fang, 2016, Theoretical Chemistry Accounts.

Structures and properties of large supramolecular coordination complexes predicted with the generalized energy-based fragmentation method.

Shuhua Li, Wei Li, Yunzhi Li, 2018, Physical chemistry chemical physics : PCCP.

Are fragment-based quantum chemistry methods applicable to medium-sized water clusters?

Shuhua Li, Wei Li, Dandan Yuan, 2016, Physical chemistry chemical physics : PCCP.

Cooperativity in long α- and 3(10)-helical polyalanines: both electrostatic and van der Waals interactions are essential.

Shuhua Li, Wei Li, Shugui Hua, 2011, The journal of physical chemistry. B.

An efficient linear scaling procedure for constructing localized orbitals of large molecules based on the one-particle density matrix.

Shuhua Li, Wei Li, Yang Guo, 2011, The Journal of chemical physics.

The relative energies of polypeptide conformers predicted by linear scaling second-order Møller-Plesset perturbation theory

Shuhua Li, Wei Li, Yang Guo, 2014, Science China Chemistry.

Factor Analysis of Conformations and NMR Signals of Rotaxanes: AIMD and Polarizable MD Simulations.

Wei Li, Pingying Liu, Jing Ma, 2016, The journal of physical chemistry. A.

Cluster-in-Molecule Method Combined with the Domain-Based Local Pair Natural Orbital Approach for Electron Correlation Calculations of Periodic Systems.

F. Neese, Wei Li, Yang Guo, 2022, Journal of chemical theory and computation.

Distinct structure assembly driven by metal-ligand binding in Au23 nanoclusters and its relation to photocatalysis.

Wei Li, Yan Zhu, Mingyang Chen, 2021, Chemical communications.

Homolytic Cleavage of a B-B Bond by the Cooperative Catalysis of Two Lewis Bases: Computational Design and Experimental Verification.

Shuhua Li, Wei Li, Chengjian Zhu, 2016, Angewandte Chemie.

Generalized Energy-Based Fragmentation Approach for the Electronic Emission Spectra of Large Systems.

Jing Ma, Wei Li, K. Liao, 2022, Journal of chemical theory and computation.

Treating Polarization Effects in Charged and Polar Bio-Molecules Through Variable Electrostatic Parameters.

Wei Li, Qiang Zhu, Jing-Jing Ma, 2023, Journal of chemical theory and computation.

Theoretical study on conformation dynamics of three-station molecular shuttle in different environments and its influence on NMR chemical shifts and binding interactions.

Wei Li, Leyong Wang, Pingying Liu, 2014, The journal of physical chemistry. A.

Fully optimized implementation of the cluster‐in‐molecule local correlation approach for electron correlation calculations of large systems

Wei Li, Shuhua Li, Zhigang Ni, 2018, J. Comput. Chem..

Telomerase and poly(ADP-ribose) polymerase-1 activity sensing based on the high fluorescence selectivity and sensitivity of TOTO-1 towards G bases in single-stranded DNA and poly(ADP-ribose)† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8sc05770b

Wei Wei, Yuanjian Zhang, Songqin Liu, 2019, Chemical science.

How intermolecular interactions influence electronic absorption spectra: insights from the molecular packing of uracil in condensed phases.

Shuhua Li, Jing Ma, Zheng Cheng, 2019, Physical chemistry chemical physics : PCCP.

Multilevel extension of the cluster-in-molecule local correlation methodology: merging coupled-cluster and Møller-Plesset perturbation theories.

P. Piecuch, Wei Li, 2010, The journal of physical chemistry. A.

Accurate and efficient prediction of vibrational circular dichroism spectra of condensed-phase systems with the generalized energy-based fragmentation method

Wei Li, Dongbo Zhao, K. Liao, 2023, Electronic Structure.

Simulations of molecular self-assembled monolayers on surfaces: packing structures, formation processes and functions tuned by intermolecular and interfacial interactions.

Wei Li, Shuang Chen, Jin Wen, 2016, Physical chemistry chemical physics : PCCP.

Understanding the polymorphism-dependent emission properties of molecular crystals using a refined QM/MM approach.

Shuhua Li, Wei Li, Yunzhi Li, 2017, Physical chemistry chemical physics : PCCP.

Different Ways of Hydrogen Bonding in Water - Why Does Warm Water Freeze Faster than Cold Water?

Yunwen Tao, Wenli Zou, Dieter Cremer, 2017, Journal of chemical theory and computation.

Computational and data driven molecular material design assisted by low scaling quantum mechanics calculations and machine learning

Hai-bo Ma, Shuhua Li, Jing Ma, 2021, Chemical Science.

Generalized Energy-Based Fragmentation Approach for Localized Excited States of Large Systems.

Shuhua Li, Wei Li, Yunzhi Li, 2016, The journal of physical chemistry. A.

Generalized energy-based fragmentation approach and its applications to macromolecules and molecular aggregates.

Wei Li, Shuhua Li, Shuhua Li, 2014, Accounts of chemical research.

Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems.

F. Neese, Shuhua Li, Wei Li, 2020, Journal of chemical theory and computation.

Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method.

P. Pulay, Shuhua Li, Wei Li, 2017, Journal of chemical theory and computation.

Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and Its Application to Geometry Optimizations of Large Systems.

P. Pulay, Shuhua Li, Wei Li, 2019, Journal of chemical theory and computation.

Cluster-in-molecule local correlation method for large systems

Shuhua Li, Wei Li, 2013, Science China Chemistry.

A refined cluster-in-molecule local correlation approach for predicting the relative energies of large systems.

Wei Li, Shuhua Li, Yang Guo, 2012, Physical chemistry chemical physics : PCCP.

A multireference configuration interaction method based on the separated electron pair wave functions

Jing Ma, Wei Li, Shuhua Li, 2006, J. Comput. Chem..

Diffusion of Atomic Oxygen on the Si(100) Surface

P. Piecuch, M. Gordon, Wei Li, 2010 .

Building quantum mechanics quality force fields of proteins with the generalized energy-based fragmentation approach and machine learning.

Shuhua Li, Jing Ma, Zheng Cheng, 2021, Physical chemistry chemical physics : PCCP.

Accurate Relative Energies and Binding Energies of Large Ice-Liquid Water Clusters and Periodic Structures.

Shuhua Li, Wei Li, Lei Zhang, 2017, The journal of physical chemistry. A.

Generalized Energy-Based Fragmentation CCSD(T)-F12a Method and Application to the Relative Energies of Water Clusters (H2O)20.

Wei Li, Kedong Wang, Shuhua Li, 2014, Journal of chemical theory and computation.

Understanding the Boron-Nitrogen Interaction and Its Possible Implications in Drug Design.

M. Klein, Shuhua Li, Wei Li, 2015, The journal of physical chemistry. B.

Combined fragment-based machine learning force field with classical force field and its application in the NMR calculations of macromolecules in solutions.

Zheng Cheng, Wei Li, K. Liao, 2022, Physical Chemistry, Chemical Physics - PCCP.

Accurate prediction of lattice energies and structures of molecular crystals with molecular quantum chemistry methods.

Shuhua Li, Wei Li, Fang Gu, 2015, Journal of chemical theory and computation.

Improved cluster-in-molecule local correlation approach for electron correlation calculation of large systems.

Shuhua Li, Wei Li, Yang Guo, 2014, The journal of physical chemistry. A.

Structures and Spectroscopic Properties of Large Molecules and Condensed-Phase Systems Predicted by Generalized Energy-Based Fragmentation Approach.

Shuhua Li, Jing Ma, Wei Li, 2020, Accounts of chemical research.

The generalized energy-based fragmentation approach with an improved fragmentation scheme: benchmark results and illustrative applications.

Wei Li, Shuhua Li, Shuhua Li, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

Catalytic Dehydrogenation of Ammonia Borane Mediated by a Pt(0)/Borane Frustrated Lewis Pair: Theoretical Design.

Shuhua Li, Wei Li, Linlin Yang, 2020, Chemphyschem : a European journal of chemical physics and physical chemistry.

Structures and properties of ionic crystals and condensed phase ionic liquids predicted with the generalized energy‐based fragmentation method

Shuhua Li, Wei Li, Q. Xia, 2022, J. Comput. Chem..

Accurate and Efficient Prediction of NMR Parameters of Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method.

Shuhua Li, Zheng Cheng, Wei Li, 2020, Journal of chemical theory and computation.

Accurate Prediction of NMR Chemical Shifts in Macromolecular and Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method.

Shuhua Li, Jing Ma, Wei Li, 2017, Journal of chemical theory and computation.

Analytical Gradient Using Cluster-in-Molecule RI-MP2 Method for the Geometry Optimizations of Large Systems.

Wei Li, Zhigang Ni, Yuqi Wang, 2024, Journal of chemical theory and computation.

Cluster-in-Molecule Approach with Explicitly Correlated Methods for Large Molecules.

Edward F. Valeev, F. Neese, Wei Li, 2023, Journal of chemical theory and computation.

Simulations of molecular self-assembled monolayers on surfaces: packing structures, formation processes and functions tuned by intermolecular and interfacial interactions.

Wei Li, Shuang Chen, Jin Wen, 2016, Physical chemistry chemical physics : PCCP.

Structures and properties of large supramolecular coordination complexes predicted with the generalized energy-based fragmentation method.

Shuhua Li, Wei Li, Yunzhi Li, 2018, Physical chemistry chemical physics : PCCP.