Shuhua Li

发表

Kekulé-based Valence Bond Model. I. The Ground-state Properties of Conjugated 7ü-Systems

Shuhua Li, Jing Ma, Yuansheng Jiang, 2010 .

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.

Finely tuning MOFs towards high performance in C2H2 storage: synthesis and properties of a new MOF-505 analogue with an inserted amide functional group.

X. You, Shuhua Li, Banglin Chen, 2016, Chemical communications.

Highly selective CO2 capture of an agw-type metal-organic framework with inserted amides: experimental and theoretical studies.

Shuhua Li, Shuhua Li, Jingui Duan, 2012, Chemical communications.

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.

Understanding the role of intra- and intermolecular interactions in the formation of single- and double-helical structures of aromatic oligoamides: a computational study.

Shuhua Li, Hao Dong, Shugui Hua, 2009, The journal of physical chemistry. A.

Low-lying structures and stabilities of large water clusters: investigation based on the combination of the AMOEBA potential and generalized energy-based fragmentation approach.

Shuhua Li, Weijie Hua, Shugui Hua, 2010, The journal of physical chemistry. A.

An efficient implementation of the generalized energy-based fragmentation approach for general large molecules.

Shuhua Li, Weijie Hua, Shuhua Li, 2010, The journal of physical chemistry. A.

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.

Hybrid coupled cluster methods based on the split virtual orbitals: barrier heights of reactions and spectroscopic constants of open-shell diatomic molecules.

Jun Shen, Enhua Xu, Shuhua Li, 2013, The journal of physical chemistry. A.

An Efficient Approach for 3,3-Disubstituted Oxindoles Synthesis: Aryl Iodine Catalyzed Intramolecular C-N Bond Oxidative Cross-Coupling.

Shuhua Li, Hong Dai, Yang Wang, 2021, Organic letters.

Selective C-N Borylation of Alkyl Amines Promoted by Lewis Base.

Shuhua Li, Jiefeng Hu, Guoqiang Wang, 2018, Angewandte Chemie.

Jun Shen, Shuhua Li, 2009, The Journal of chemical physics.

LSQC: Low scaling quantum chemistry program

Shuhua Li, Wei Li, Dongbo Zhao, 2015 .

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.

The Energy‐Based Fragmentation Approach for Ab Initio Calculations of Large Systems

W. Li, Shuhua Li, Tao Fang, 2011 .

Fragment energy approach to Hartree–Fock calculations of macromolecules

W. Li, Shuhua Li, 2008 .

Sunlight-promoted cyclization versus decarboxylation in the reaction of alkynoates with N-iodosuccinimide: easy access to 3-iodocoumarins

Shuhua Li, Yi Pan, Haibo Mei, 2016 .

Ab initio study on deactivation pathways of excited 9H-guanine.

Shuhua Li, Hui Chen, 2006, The Journal of chemical physics.

Theoretical Study on the Mechanism of the Petasis‐type Boronic Mannich Reaction of Organoboronic Acids, Amines, and α‐Hydroxy Aldehydes

Shuhua Li, Jingcong Tao, 2010 .

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.

Insight into the reaction between a primary amine and a cavitand with an introverted aldehyde group: an enzyme-like mechanism.

Shuhua Li, Shugui Hua, Lina Xu, 2013, Chemical communications.

Insights into dehydrogenative coupling of alcohols and amines catalyzed by a (PNN)-Ru(II) hydride complex: unusual metal-ligand cooperation.

Shuhua Li, Guixiang Zeng, 2011, Inorganic chemistry.

Automatic Selection of Active Orbitals from Generalized Valence Bond Orbitals.

Hai-bo Ma, W. Fang, Shuhua Li, 2020, The journal of physical chemistry. A.

Photoredox‐Controlled β‐Regioselective Radical Hydroboration of Activated Alkenes with NHC‐Boranes

J. Xie, Shuhua Li, Jie Dong, 2020, Angewandte Chemie.

New insight into selective catalytic reduction of nitrogen oxides by ammonia over H-form zeolites: a theoretical study.

Shuhua Li, Jun Li, 2007, Physical chemistry chemical physics : PCCP.

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.

Assessment of density functionals on intramolecular dispersion interaction in large normal alkanes

Shuhua Li, Shugui Hua, Junjian Miao, 2012 .

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.

Borane-catalyzed selective dihydrosilylation of terminal alkynes: reaction development and mechanistic insight

Shuhua Li, Guoqiang Wang, Xueting Liu, 2021, Chemical science.

Theoretical study on the mechanism of H2 activation mediated by two transition metal thiolate complexes: homolytic for Ir, heterolytic for Rh.

Shuhua Li, Jingcong Tao, 2010, Dalton transactions.

Understanding the role of the bifunctional titanium catalyst in cyanosilylation of ketones: A computational study

Shuhua Li, Jingcong Tao, Yong-An Guo, 2009 .

A Novel Addition Mechanism for the Reaction of Frustrated Lewis Pairs with Olefins

Shuhua Li, Yong-An Guo, 2008 .

THEORETICAL STUDY TOWARD UNDERSTANDING THE CATALYTIC MECHANISM OF PYRUVATE DEHYDROGENASE MULTIENZYME COMPLEX E1 COMPONENT

Shuhua Li, Jianyi Wang, 2006 .

Understanding the influence of guest-host interactions on the conformation of short peptides in a hydrophobic cavity: a computational study.

Yi Luo, Shuhua Li, Weijie Hua, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Unusual concerted Lewis acid-Lewis base mechanism for hydrogen activation by a phosphine-borane compound.

Shuhua Li, Yong-An Guo, 2008, Inorganic chemistry.

An insight into the Lewis acid-catalyzed intramolecular aminocyanation and oxycyanation of alkenes: a concerted or stepwise mechanism.

Shuhua Li, Guoqiang Wang, Jiyang Zhao, 2015, Chemical communications.

Perfluoroalkylative pyridylation of alkenes via 4-cyanopyridine-boryl radicals

Shuhua Li, Guoqiang Wang, Hui Chen, 2019, Chemical science.

Theoretical study on the excitation energies of six tautomers of guanine: evidence for the assignment of the rare tautomers.

Shuhua Li, Hui Chen, 2006, The journal of physical chemistry. A.

A DFT Study toward Understanding the High Activity of Fe-Exchanged Zeolites for the “Fast” Selective Catalytic Reduction of Nitrogen Oxides with Ammonia

Shuhua Li, Jun Li, 2008 .

Substituent effect of the spin-coupling constant through m-phenylene in m-xylylene and its derivatives

Shuhua Li, Yuansheng Jiang, Ganbing Zhang, 2003 .

Lewis Acid-Catalyzed Selective Reductive Decarboxylative Pyridylation of N-Hydroxyphthalimide Esters: Synthesis of Congested Pyridine-Substituted Quaternary Carbons

Shuhua Li, Jing Ma, Guoqiang Wang, 2019, ACS Catalysis.

Efficient Implementation of Block-Correlated Coupled Cluster Theory Based on the Generalized Valence Bond Reference for Strongly Correlated Systems.

Shuhua Li, Xiaochuan Ren, Qingchun Wang, 2022, Journal of chemical theory and computation.

A supramolecular assembly of {Fe10} molecular wheels with tubular structures

X. You, Shuhua Li, J. Bai, 2006 .

Transition Metal Polyhydride Complexes. 10. Intramolecular Hydrogen Exchange in the Octahedral Iridium(III) Dihydrogen Dihydride Complexes IrXH2(η2-H2)(PR3)2 (X = Cl, Br, I)

J. Eckert, Shuhua Li, A. Albinati, 2000 .

Mechanistic insights into the full hydrogenation of 2,6-substituted pyridine catalyzed by the Lewis acid C6F5(CH2)2B(C6F5)2.

Shuhua Li, Guoqiang Wang, Jiyang Zhao, 2015, Dalton transactions.

Cooperative Au/Ag Dual-Catalyzed Cross-Dehydrogenative Biaryl Coupling: Reaction Development and Mechanistic Insight.

J. Xie, Shuhua Li, Yue Zhao, 2019, Journal of the American Chemical Society.

Energetics and mechanism of dinitrogen cleavage at a mononuclear surface tantalum center: a new way of dinitrogen reduction.

Shuhua Li, Jun Li, 2008, Angewandte Chemie.

Shuhua Li, T. Fang, 2007, The Journal of chemical physics.

Heisenberg Model and Its Applications to π-Conjugated Systems

Shuhua Li, Jing Ma, Yuansheng Jiang, 2002 .

Selective C−N Borylation of Alkyl Amines Promoted by Lewis Base

Shuhua Li, Jiefeng Hu, Guoqiang Wang, 2018, Angewandte Chemie.

Organocatalytic decarboxylative alkylation of N-hydroxy-phthalimide esters enabled by pyridine-boryl radicals.

Shuhua Li, Xuewen Guo, Guoqiang Wang, 2018, Chemical communications.

Comparison of some multireference electronic structure methods in illustrative applications

Jun Shen, Shuhua Li, 2010 .

Performance of Block Correlated Coupled Cluster Method with the CASSCF Reference Function for Carbon–Carbon Bond Breaking in Hydrocarbons

Jun Shen, Shuhua Li, T. Fang, 2009 .

Singlet-triplet gaps in substituted carbenes predicted from block-correlated coupled cluster method

Jun Shen, Shuhua Li, T. Fang, 2008 .

Temperature controlled reversible change of the coordination modes of the highly symmetrical multitopic ligand to construct coordination assemblies: experimental and theoretical studies.

Shuhua Li, Bo Zheng, J. Bai, 2008, Journal of the American Chemical Society.

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.

Orientational Chirality, Its Asymmetric Control, and Computational Study

Guigen Li, Shuhua Li, Guoqiang Wang, 2022, Research.

B(C6F5)3-Catalyzed Sequential Additions of Terminal Alkynes to para-Substituted Phenols: Selective Construction of Congested Phenol-Substituted Quaternary Carbons.

Shuhua Li, Mo Yang, Guoqiang Wang, 2021, Organic letters.

A coupled cluster approach with a hybrid treatment of connected triple excitations for bond-breaking potential energy surfaces.

Jun Shen, Enhua Xu, Shuhua Li, 2010, The Journal of chemical physics.

Performance of block correlated coupled cluster method with the CASSCF reference function for the prediction of activation barriers, spectroscopic constants in diatomic molecules, and singlet-triplet gaps in diradicals.

Jun Shen, Shuhua Li, Yuansheng Jiang, 2008, The journal of physical chemistry. A.

Chemoselective Borane-Catalyzed Hydroarylation of 1,3-Dienes with Phenols.

Shuhua Li, Guoqiang Wang, Hui Chen, 2019, Angewandte Chemie.

Visible-Light Photoredox-Catalyzed C-H Difluoroalkylation of Hydrazones through an Aminyl Radical/Polar Mechanism.

Shuhua Li, Pan Xu, Guoqiang Wang, 2016, Angewandte Chemie.

Mechanistic insights into the dearomative diborylation of pyrazines: a radical or non-radical process?

Shuhua Li, Guoqiang Wang, Xueting Liu, 2021, Dalton transactions.

New Insights into the Molecular Mechanism of H2 Activation

Shuhua Li, Guixiang Zeng, Yong-An Guo, 2012 .

Selective Quadruple C(sp3)-F Functionalization of Polyfluoroalkyl Ketones

Shuhua Li, Weidong Rao, Xue-Qiang Chu, 2020, iScience.

Transition‐Metal‐Free Defluorosilylation of Fluoroalkenes with Silylboronates

Shuhua Li, Pan Gao, Guoqiang Wang, 2019, Chinese Journal of Chemistry.

A selenium-catalysed para-amination of phenols

Shuhua Li, Wei‐Yin Sun, Yi Lu, 2018, Nature Communications.

Hantzsch Ester as a Photosensitizer for the Visible-Light-Induced Debromination of Vicinal Dibromo Compounds.

Guigen Li, Shuhua Li, Guoqiang Wang, 2016, Chemistry.

Mechanistic Insight Into the AuCN Catalyzed Annulation Reaction of Salicylaldehyde and Aryl Acetylene: Cyanide Ion Promoted Umpolung Hydroacylation/Intramolecular Oxa-Michael Addition Mechanism

Shuhua Li, Manyi Yang, Guoqiang Wang, 2019, Front. Chem..

H2 activation by a (PNP)Ir(C6H5) complex via the dearomatization/aromatization process of the PNP ligand: a computational study.

Shuhua Li, Guixiang Zeng, Yong-An Guo, 2009, Inorganic chemistry.

Organocatalytic reductive coupling of aldehydes with 1,1-diarylethylenes using an in situ generated pyridine-boryl radical

Shuhua Li, Guoqiang Wang, Xu Cheng, 2018, Chemical science.

B(C6F5)3-Catalyzed Tandem Friedel-Crafts and C-H/C-O Coupling Reactions of Dialkylanilines.

Shuhua Li, Xingbang Hu, Wentao Ma, 2020, Chemistry, an Asian journal.

Rh(iii)-catalyzed double C–H activation of aldehyde hydrazones: a route for functionalized 1H-indazole synthesis

Shuhua Li, Chengjian Zhu, Guoqiang Wang, 2016, Chemical science.

Enantioselective copper-catalysed defluorosilylation of trifluoro-methylated alkenes with silylboronates

Shuhua Li, Pan Gao, Zhuangzhi Shi, 2020 .

"Inverse" Frustrated Lewis Pairs: An Inverse FLP Approach to the Catalytic Metal Free Hydrogenation of Ketones.

Shuhua Li, Dustin Kenefake, D. Unruh, 2018, Chemistry.

Mechanistic insight on the hydrogenation of conjugated alkenes with h(2) catalyzed by early main-group metal catalysts.

Shuhua Li, Guixiang Zeng, 2010, Inorganic chemistry.

B(C 6 F 5 ) 3 ‐Catalyzed Hydroarylation of Aryl Alkynes for the Synthesis of 1,1‐Diaryl and Triaryl Substituted Alkenes

Shuhua Li, Guoqiang Wang, Hui Chen, 2021, European Journal of Organic Chemistry.

"Inverse" Frustrated Lewis Pairs--Activation of Dihydrogen with Organosuperbases and Moderate to Weak Lewis Acids.

Shuhua Li, D. Unruh, C. Krempner, 2016, Journal of the American Chemical Society.

Metal-Free Synthesis of C-4 Substituted Pyridine Derivatives Using Pyridine-boryl Radicals via a Radical Addition/Coupling Mechanism: A Combined Computational and Experimental Study.

Shuhua Li, Guoqiang Wang, Xu Cheng, 2017, Journal of the American Chemical Society.

Molecular Mechanism of Self-Assembly of Aromatic Oligoamides into Interlocked Double-Helix Foldamers.

Hanchen Wang, Shuhua Li, Hao Dong, 2017, The journal of physical chemistry. B.

Structural preferences of two unnatural hybrid octapeptides with and without the crystal environment: a computational study

Shuhua Li, Junjian Miao, 2014, Theoretical Chemistry Accounts.

Supramolecular catalysis in the methylation of meta-phenylene ethynylene foldamer containing N,N-dimethylaminopyridine

Shuhua Li, Guoyong Fang, Lina Xu, 2017 .

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..

A large protonated water cluster H+(H2O)27 in a 3D metal-organic framework.

Shuhua Li, Weijie Hua, Chunying Duan, 2006, Journal of the American Chemical Society.

Mechanistic insight on the Diels-Alder reaction catalyzed by a self-assembled molecular capsule.

Shuhua Li, Weijie Hua, Shugui Hua, 2013, The Journal of organic chemistry.

Jun Shen, Shuhua Li, T. Fang, 2010 .

Electro-descriptors for the performance prediction of electro-organic synthesis.

Shuhua Li, Zheng Cheng, Mengning Ding, 2020, Angewandte Chemie.

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.

Charge-Transfer-Induced para-Selective sp2 C-H Bond Activation of Arenes by Use of a Hypervalent Iodine Compound: A Theoretical Study.

Shuhua Li, Jiyang Zhao, 2017, The Journal of organic chemistry.

Topological dependence of ferromagnetic coupling strength in some π-conjugated radicals

Shuhua Li, Jing Ma, Yuansheng Jiang, 1995 .

Electron Correlation and Magnetism: A Simple Molecular Orbital Approach for Predicting Ground-State Spins of Conjugated Hydrocarbons

Shuhua Li, Jing Ma, Yuansheng Jiang, 1997 .

Strength of Spin Coupling in High-Spin Organic Molecules

Shuhua Li, Jing Ma, Yuansheng Jiang, 1997 .

Terahertz spectra of DNA nucleobase crystals: A joint experimental and computational study.

Fang Wang, Dongbo Zhao, Shuhua Li, 2017, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Enhua Xu, Shuhua Li, 2013, The Journal of chemical physics.

A selenium-catalysed para-amination of phenols

Shuhua Li, Wei‐Yin Sun, Yi Lu, 2018, Nature Communications.

Jing Ma, Yuansheng Jiang, Shuhua Li, 2000 .

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.

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.

Multireference second order perturbation theory with a simplified treatment of dynamical correlation.

Enhua Xu, Shuhua Li, Dongbo Zhao, 2015, Journal of chemical theory and computation.

The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function.

Enhua Xu, Shuhua Li, 2015, The Journal of chemical physics.

Shuhua Li, 2004, The Journal of chemical physics.

Describing Strong Correlation with Block-Correlated Coupled Cluster Theory.

Enhua Xu, Shuhua Li, Mingzhou Duan, 2020, The journal of physical chemistry letters.

Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems.

P. Pulay, Enhua Xu, Shuhua Li, 2018, Journal of chemical theory and computation.

New coupled cluster approaches based on the unrestricted Hartree-Fock reference for treating molecules with multireference character.

Jun Shen, Enhua Xu, Shuhua Li, 2011, Physical chemistry chemical physics : PCCP.

Jun Shen, Shuhua Li, T. Fang, 2008, The Journal of chemical physics.

THE HUBBARD TRANSITION IN MOLECULAR SYSTEMS

Shuhua Li, Yuansheng Jiang, 1995 .

Jun Shen, Shuhua Li, T. Fang, 2008, The Journal of chemical physics.

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.

The Valence Bond Calculations on Conjugated Hydrocarbons of Medium to Infinite Sizes

Shuhua Li, Jing Ma, Yuansheng Jiang, 2003 .

Efficient Implementation of Local Excitation Approximation for Treating Excited States of Molecules in Condensed Phase.

Shuhua Li, Yang Guo, Chenyang Zhang, 2014, Journal of chemical theory and computation.

An MP2 study of linear polarizabilities and second-order hyperpolarizabilities for centrosymmetric squaraines

Jing Ma, Yuansheng Jiang, Shuhua Li, 2002 .

Coupled cluster with singles, doubles, and partial higher-order excitations based on the corresponding orbitals: the formulation and test applications for bond breaking processes.

Jun Shen, Enhua Xu, Shuhua Li, 2010, The Journal of chemical physics.

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 post-Hartree–Fock calculations of large systems

Wei Li, Shuhua Li, Zhigang Ni, 2016 .

Cluster-in-molecule local correlation method for large systems

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

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

W. Li, Shuhua Li, Yang Guo, 2012 .

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 coupled cluster approach with excitations up to six orbital pairs: the formulation and test applications for bond breaking processes.

Enhua Xu, Shuhua Li, Z. Kou, 2011, The Journal of chemical physics.

A Quick Estimate of the Correlation Energy for Alkanes

W. Li, Shuhua Li, Jing Ma, 2010 .

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

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

Jing Ma, Yuansheng Jiang, Shuhua Li, 2003 .

Linear scaling local correlation approach for solving the coupled cluster equations of large systems

Jing Ma, Yuansheng Jiang, Shuhua Li, 2002, J. Comput. Chem..

Systematic study of soft X-ray spectra of poly(Dg).poly(Dc) and poly(Da).poly(Dt) DNA duplexes.

H. Ågren, Yi Luo, T. Hatsui, 2010, Journal of Physical Chemistry B.

High and selective CO2 capture by two mesoporous acylamide-functionalized rht-type metal-organic frameworks.

Shuhua Li, B. Zheng, J. Bai, 2012, Chemical communications.

Atmospheric Nitrogen Fixation via a Porous Coordination Polymer Platform with Bridging Dinitrogen Anions

J. Zuo, Shuhua Li, Jing Ma, 2021 .

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.

Combined Molecular Dynamics and Coordinate Driving Method for Automatic Reaction Pathway Search of Reactions in Solution.

Daiqian Xie, Shuhua Li, Lijiang Yang, 2018, Journal of chemical theory and computation.

The coupled cluster approach with a hybrid treatment of connected triple excitations: Spectroscopic constants in open-shell diatomic molecules, and bond-breaking or twisting potential energy surfaces

Jun Shen, Enhua Xu, Shuhua Li, 2012 .

Hybrid coupled cluster methods: combining active space coupled cluster methods with coupled cluster singles, doubles, and perturbative triples.

Jun Shen, Enhua Xu, Shuhua Li, 2012, The Journal of chemical physics.

The coupled cluster singles, doubles, and a hybrid treatment of connected triples based on the split virtual orbitals.

Jun Shen, Enhua Xu, Shuhua Li, 2012, The Journal of chemical physics.

The coupled cluster approach with a hybrid treatment of connected triple excitations based on the restricted Hartree-Fock reference.

Jun Shen, Enhua Xu, Shuhua Li, 2011, The Journal of chemical physics.

A coupled cluster approach with a hybrid treatment of connected triple excitations: implementation and applications for open-shell systems.

Jun Shen, Enhua Xu, Shuhua Li, 2010, The Journal of chemical physics.

Estimation on the individual hydrogen-bond strength in molecules with multiple hydrogen bonds.

Shuhua Li, Weijie Hua, Shuhua Li, 2007, The journal of physical chemistry. A.

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.

Kekulé‐based Valence Bond Model. II. Diels‐Alder Reactivity of Polycyclic Aromatic Hydrocarbons

Shuhua Li, Jing Ma, Yuansheng Jiang, 2010 .

Cluster-in-Molecule Local Correlation Approach for Periodic Systems.

Wei Li, Shuhua Li, Yuqi Wang, 2019, Journal of chemical theory and computation.

Vibrational Spectra of Molecular Crystals with the Generalized Energy-Based Fragmentation Approach.

J. Jia, Shuhua Li, T. Fang, 2016, The journal of physical chemistry. A.

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.

Automatic Reaction Pathway Search via Combined Molecular Dynamics and Coordinate Driving Method.

Shuhua Li, Jingxiang Zou, Guoqiang Wang, 2017, The journal of physical chemistry. A.

Theoretical study toward understanding the catalytic mechanism of pyruvate decarboxylase.

Shuhua Li, Hongwu He, Shuhua Li, 2005, The journal of physical chemistry. B.

Effects of Substitution on the Singlet−Triplet Energy Splittings and Ground-State Multiplicities of m-Phenylene-Based Diradicals: A Density Functional Theory Study

Shuhua Li, Yuansheng Jiang, Ganbing Zhang, 2003 .

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.

Generalized energy‐based fragmentation approach for modeling condensed phase systems

Shuhua Li, Yunzhi Li, T. Fang, 2017 .

A theoretical study of the mechanism of phosphine-catalyzed hydroalkoxylation of methyl vinyl ketone.

Shuhua Li, Yuansheng Jiang, Xin Wang, 2005, The journal of physical chemistry. A.

Mechanistic Insight into Hydroboration of Imines from Combined Computational and Experimental Studies.

Shuhua Li, Guoqiang Wang, Zhenxing Li, 2022, Chemistry.

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.

Circularly Polarized Luminescence of Chiral Perylene Diimide Based Enantiomers Triggered by Supramolecular Self-Assembly.

Shuhua Li, Yunzhi Li, Yixiang Cheng, 2016, Chemistry.

Theoretical study toward understanding ultrafast internal conversion of excited 9H-adenine.

Shuhua Li, Hui Chen, 2005, Journal of Physical Chemistry A.

To bridge or not to bridge: The role of sulfuric acid in the Beckmann rearrangement

Shuhua Li, Li-Juan Yu, A. Karton, 2016 .

Ab initio determination of lattice dynamics and thermodynamics of β - BC2N

P. Chu, Shuhua Li, Xuewei Wu, 2008 .

IR spectroelectrochemical study of the binding of carbon monoxide to the active site of Desulfovibriofructosovorans Ni-Fe hydrogenase

Shuhua Li, M. Hall, Christian Stadler, 2002, JBIC Journal of Biological Inorganic Chemistry.

Metal-free reductive coupling of aliphatic aldehydes/ketones with 4-cyanopyridines: expanded scope and mechanistic studies

Shuhua Li, Mo Yang, Guoqiang Wang, 2020 .

Selective C-N Borylation of Alkyl Amines Promoted by Lewis Base.

Shuhua Li, Jiefeng Hu, Guoqiang Wang, 2018, Angewandte Chemie.

Highly selective CO2 capture of an agw-type metal-organic framework with inserted amides: experimental and theoretical studies.

Shuhua Li, Jingui Duan, B. Zheng, 2012, Chemical communications.

Can the Low-Lying Electronic States of Benzenoid Hydrocarbons Be Described by the Semiempirical Valence Bond Approach?

Shuhua Li, Jing Ma, Yuansheng Jiang, 1997 .

Bond Lengths, Reactivities, and Aromaticities of Benzenoid Hydrocarbons Based on Valence Bond Calculations

Yuansheng Jiang, Shuhua Li, Shuhua Li, 1995 .

Effective Valence Bond Model Study on Conjugated Hydrocarbons Containing Four-Membered Rings

Shuhua Li, Jing Ma, Yuansheng Jiang, 1996 .

Coupled cluster with singles, doubles, and partial higher-order excitations based on the corresponding orbitals: the formulation and test applications for bond breaking processes.

Jun Shen, Enhua Xu, Shuhua Li, 2010, The Journal of chemical physics.

A coupled cluster approach with a hybrid treatment of connected triple excitations for bond-breaking potential energy surfaces.

Jun Shen, Enhua Xu, Shuhua Li, 2010, The Journal of chemical physics.

CASPT2//CASSCF study on the photolysis mechanism of 2,3-diazabicyclo[2.1.1]hex-2-ene: alpha C-N versus beta C-C cleavage.

Shuhua Li, Hui Chen, 2006, Journal of Organic Chemistry.

Chemoselective Borane-Catalyzed Hydroarylation of 1,3-Dienes with Phenols.

Shuhua Li, Guoqiang Wang, Hui Chen, 2019, Angewandte Chemie.

Multireference second order perturbation theory with a simplified treatment of dynamical correlation.

Enhua Xu, Shuhua Li, Dongbo Zhao, 2015, Journal of chemical theory and computation.

Hantzsch Ester as a Photosensitizer for the Visible-Light-Induced Debromination of Vicinal Dibromo Compounds.

Guigen Li, Shuhua Li, Guoqiang Wang, 2016, Chemistry.