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List of works by Wei Li

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

scientific article published on March 28, 2012

Ab initio molecular dynamics with intramolecular noncovalent interactions for unsolvated polypeptides

scientific article

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

scientific article

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

scientific article published on 17 April 2017

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

scientific article published on 17 April 2020

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

scientific article published in January 2015

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

scientific article published on 27 May 2020

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

scientific article published on October 7, 2011

An improved localized molecular-orbital assembler approach for Hartree–Fock calculations of general large molecules

scientific article

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

scientific article published on 31 May 2019

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

scientific article published on 6 June 2016

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

scientific article published on 7 May 2017

Cluster-in-Molecule Local Correlation Approach for Periodic Systems

scientific article published on 05 April 2019

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

scientific article published on 07 January 2021

Cluster-in-molecule local correlation method for large systems

scientific article

Cluster-in-molecule local correlation method for post-Hartree–Fock calculations of large systems

scientific article

Cooperativity in Long α- and 310-Helical Polyalanines: Both Electrostatic and van der Waals Interactions Are Essential ⬇️

scientific article published on 08 September 2011

Dealing with chemical reaction pathways and electronic excitations in molecular systems via renormalized and active-space coupled-cluster methods

scientific article published in 2015

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

scientific article

Diffusion of Atomic Oxygen on the Si(100) Surface

scientific article published on 6 July 2010

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

scientific article published on 12 January 2016

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

scientific article published on 20 May 2008

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

scientific article published on 26 October 2018

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

scientific article published on 23 November 2016

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

scientific article published in April 2014

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

scientific article published on 29 May 2014

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

scientific article published on 23 February 2007

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

scientific article published on 7 October 2008

H2 Activation by Heterobimetallic Gold(I)/Platinum(0) Complex: Theoretical Understanding of Electronic Processes and Prediction on More Active Species

scientific article

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

scientific article published on 8 April 2016

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

scientific article published on 01 February 2019

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†

scientific article published on 26 August 2010

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

scientific article published on 3 July 2014

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

scientific article

LSQC: Low scaling quantum chemistry program

scientific article

Linear Scaling Local Correlation Extensions of the Standard and Renormalized Coupled-Cluster Methods

scientific article published in 2009

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

scientific article published on 01 January 2013

Local correlation calculations using standard and renormalized coupled-cluster approaches

scientific article published on 18 September 2009

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

scientific article published in June 2010

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

scientific article published on 3 May 2016

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

scientific article published on 22 December 2020

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

scientific article published on 01 November 2018

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

scientific article published on 4 May 2012

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

scientific article published on 13 December 2012

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

scientific article

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

scientific article published on 25 July 2014

Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone

article

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

scientific article published on 16 October 2015

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