| Year |
Citation |
Score |
| 2024 |
Ren X, Zou J, Zhang H, Li W, Li S. Block-Correlated Coupled Cluster Theory with up to Four-Pair Correlation for Accurate Static Correlation of Strongly Correlated Systems. The Journal of Physical Chemistry Letters. 693-700. PMID 38207241 DOI: 10.1021/acs.jpclett.3c03373 |
0.815 |
|
| 2023 |
Li W, Wang Y, Ni Z, Li S. Cluster-in-Molecule Local Correlation Method for Dispersion Interactions in Large Systems and Periodic Systems. Accounts of Chemical Research. PMID 37991873 DOI: 10.1021/acs.accounts.3c00538 |
0.763 |
|
| 2023 |
Wang Y, Guo Y, Neese F, Valeev EF, Li W, Li S. Cluster-in-Molecule Approach with Explicitly Correlated Methods for Large Molecules. Journal of Chemical Theory and Computation. PMID 37920973 DOI: 10.1021/acs.jctc.3c00627 |
0.504 |
|
| 2023 |
Gao L, Liang X, He L, Li G, Chen S, Cao J, Ma J, Wang G, Li S. Base-mediated C-B bond activation of benzylic boronate for the rapid construction of β-silyl/boryl functionalized 1,1-diarylalkanes from aromatic alkenes. Chemical Science. 14: 11881-11889. PMID 37920335 DOI: 10.1039/d3sc03666a |
0.355 |
|
| 2023 |
Zhang H, Zou J, Ren X, Li S. Equation-of-Motion Block-Correlated Coupled Cluster Method for Excited Electronic States of Strongly Correlated Systems. The Journal of Physical Chemistry Letters. 14: 6792-6799. PMID 37478417 DOI: 10.1021/acs.jpclett.3c01474 |
0.802 |
|
| 2023 |
Huo J, Chen J, Liu P, Hong B, Zhang J, Dong H, Li S. Microscopic Mechanism of Proton Transfer in Pure Water under Ambient Conditions. Journal of Chemical Theory and Computation. PMID 37365994 DOI: 10.1021/acs.jctc.3c00244 |
0.429 |
|
| 2023 |
Hong B, Fang T, Li W, Li S. Predicting the structures and vibrational spectra of molecular crystals containing large molecules with the generalized energy-based fragmentation approach. The Journal of Chemical Physics. 158: 044117. PMID 36725497 DOI: 10.1063/5.0137072 |
0.34 |
|
| 2022 |
Xiong Y, Li B, Gu Y, Yan T, Ni Z, Li S, Zuo JL, Ma J, Jin Z. Photocatalytic nitrogen fixation under an ambient atmosphere using a porous coordination polymer with bridging dinitrogen anions. Nature Chemistry. PMID 36522581 DOI: 10.1038/s41557-022-01088-8 |
0.683 |
|
| 2022 |
Du J, Liao K, Ma J, Li W, Li S. Generalized Energy-Based Fragmentation Approach for the Electronic Emission Spectra of Large Systems. Journal of Chemical Theory and Computation. PMID 36399522 DOI: 10.1021/acs.jctc.2c00911 |
0.778 |
|
| 2022 |
Zhu Q, Zhang S, Ma J, Zhu J, Li S, Zeng G. Catalytic Mechanisms of Transfer Hydrogenation of Azobenzene with Ammonia Borane by Pincer Bismuth Complex: Crucial Role of C=N Functional Group on the Pincer Ligand. Chemistry, An Asian Journal. PMID 36398781 DOI: 10.1002/asia.202201069 |
0.319 |
|
| 2022 |
Wang Y, Ni Z, Neese F, Li W, Guo Y, Li S. Cluster-in-Molecule Method Combined with the Domain-Based Local Pair Natural Orbital Approach for Electron Correlation Calculations of Periodic Systems. Journal of Chemical Theory and Computation. PMID 36240189 DOI: 10.1021/acs.jctc.2c00412 |
0.778 |
|
| 2022 |
Zou J, Wang Q, Ren X, Wang Y, Zhang H, Li S. Efficient Implementation of Block-Correlated Coupled Cluster Theory Based on the Generalized Valence Bond Reference for Strongly Correlated Systems. Journal of Chemical Theory and Computation. PMID 35922401 DOI: 10.1021/acs.jctc.2c00445 |
0.826 |
|
| 2022 |
Liao K, Dong S, Cheng Z, Li W, Li S. Combined fragment-based machine learning force field with classical force field and its application in the NMR calculations of macromolecules in solutions. Physical Chemistry Chemical Physics : Pccp. 24: 18559-18567. PMID 35916054 DOI: 10.1039/d2cp02192g |
0.725 |
|
| 2022 |
Du J, Ma Y, Ma J, Li S, Li W. Transition orbital projection approach for excited state tracking. The Journal of Chemical Physics. 156: 214104. PMID 35676128 DOI: 10.1063/5.0081207 |
0.446 |
|
| 2022 |
Li Y, Wang D, Fu F, Xia Q, Li W, Li S. Structures and properties of ionic crystals and condensed phase ionic liquids predicted with the generalized energy-based fragmentation method. Journal of Computational Chemistry. PMID 35213748 DOI: 10.1002/jcc.26828 |
0.327 |
|
| 2021 |
Li W, Ma H, Li S, Ma J. Computational and data driven molecular material design assisted by low scaling quantum mechanics calculations and machine learning. Chemical Science. 12: 14987-15006. PMID 34909141 DOI: 10.1039/d1sc02574k |
0.665 |
|
| 2021 |
Cheng Z, Du J, Zhang L, Ma J, Li W, Li S. Building quantum mechanics quality force fields of proteins with the generalized energy-based fragmentation approach and machine learning. Physical Chemistry Chemical Physics : Pccp. PMID 34718360 DOI: 10.1039/d1cp03934b |
0.403 |
|
| 2021 |
Liao K, Wang S, Li W, Li S. Generalized energy-based fragmentation approach for calculations of solvation energies of large systems. Physical Chemistry Chemical Physics : Pccp. PMID 34490874 DOI: 10.1039/d1cp02814f |
0.759 |
|
| 2021 |
Chen H, Yang M, Wang G, Gao L, Ni Z, Zou J, Li S. B(CF)-Catalyzed Sequential Additions of Terminal Alkynes to -Substituted Phenols: Selective Construction of Congested Phenol-Substituted Quaternary Carbons. Organic Letters. PMID 34232044 DOI: 10.1021/acs.orglett.1c01863 |
0.747 |
|
| 2021 |
Fu F, Liao K, Liu Z, Hong D, Yang H, Tian Y, Wei W, Liu C, Li S, Ma J, Li W. Controlled Fluorescence Enhancement of DNA-Binding Dye Through Chain Length Match between Oligoguanine and TOTO. The Journal of Physical Chemistry. B. PMID 33426891 DOI: 10.1021/acs.jpcb.0c09611 |
0.761 |
|
| 2021 |
Ni Z, Guo Y, Neese F, Li W, Li S. Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems. Journal of Chemical Theory and Computation. PMID 33410327 DOI: 10.1021/acs.jctc.0c00831 |
0.784 |
|
| 2020 |
Li W, Dong H, Ma J, Li S. Structures and Spectroscopic Properties of Large Molecules and Condensed-Phase Systems Predicted by Generalized Energy-Based Fragmentation Approach. Accounts of Chemical Research. PMID 33350806 DOI: 10.1021/acs.accounts.0c00580 |
0.64 |
|
| 2020 |
Zhang L, Oishi T, Gao L, Hu S, Yang L, Li W, Wu S, Shang R, Yamamoto Y, Li S, Wang W, Zeng G. Catalytic Dehydrogenation of Ammonia Borane Mediated by a Pt(0)/Borane Frustrated Lewis Pair: Theoretical Design. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 33015881 DOI: 10.1002/cphc.202000661 |
0.32 |
|
| 2020 |
Zou J, Niu K, Ma H, Li S, Fang W. Automatic Selection of Active Orbitals from Generalized Valence Bond Orbitals. The Journal of Physical Chemistry. A. 124: 8321-8329. PMID 32894939 DOI: 10.1021/acs.jpca.0c05216 |
0.793 |
|
| 2020 |
Wang Q, Duan M, Xu E, Zou J, Li S. Describing Strong Correlation with Block-Correlated Coupled Cluster Theory. The Journal of Physical Chemistry Letters. PMID 32808788 DOI: 10.1021/acs.jpclett.0c02117 |
0.814 |
|
| 2020 |
Cheng Z, Zhao D, Ma J, Li W, Li S. An On-the-fly Approach to Construct Generalized Energy‒Based Fragmentation Machine Learning Force Fields of Complex Systems. The Journal of Physical Chemistry. A. PMID 32459485 DOI: 10.1021/acs.jpca.0c04526 |
0.396 |
|
| 2020 |
Zhao D, Shen X, Cheng Z, Li W, Dong H, Li S. Accurate and Efficient Prediction of NMR Parameters of Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method. Journal of Chemical Theory and Computation. PMID 32302485 DOI: 10.1021/acs.jctc.9b01298 |
0.554 |
|
| 2019 |
Yang M, Wang G, Zou J, Li S. Mechanistic Insight Into the AuCN Catalyzed Annulation Reaction of Salicylaldehyde and Aryl Acetylene: Cyanide Ion Promoted Umpolung Hydroacylation/Intramolecular Oxa-Michael Addition Mechanism. Frontiers in Chemistry. 7: 557. PMID 31448263 DOI: 10.3389/fchem.2019.00557 |
0.785 |
|
| 2019 |
Ni Z, Wang Y, Li W, Pulay P, Li S. Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and its Application to Geometry Optimizations of Large Systems. Journal of Chemical Theory and Computation. PMID 31091102 DOI: 10.1021/Acs.Jctc.9B00259 |
0.782 |
|
| 2019 |
Wang Y, Ni Z, Li W, Li S. Cluster-in-Molecule Local Correlation Approach for Periodic Systems. Journal of Chemical Theory and Computation. PMID 30920828 DOI: 10.1021/acs.jctc.8b01200 |
0.746 |
|
| 2019 |
Fu F, Liao K, Ma J, Cheng Z, Zheng D, Gao L, Liu C, Li S, Li W. How intermolecular interactions influence electronic absorption spectra: insights from the molecular packing of uracil in condensed phases. Physical Chemistry Chemical Physics : Pccp. PMID 30714590 DOI: 10.1039/c8cp06152a |
0.776 |
|
| 2019 |
Li W, Duan M, Liao K, Hong B, Ni Z, Ma J, Li S. Improved generalized energy-based fragmentation approach and its applications to the binding energies of supramolecular complexes Electronic Structure. 1: 044003. DOI: 10.1088/2516-1075/ab5049 |
0.679 |
|
| 2018 |
Wang Q, Zou J, Xu E, Pulay P, Li S. Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems. Journal of Chemical Theory and Computation. PMID 30481019 DOI: 10.1021/Acs.Jctc.8B00854 |
0.791 |
|
| 2018 |
Yuan D, Li Y, Li W, Li S. Structures and properties of large supramolecular coordination complexes predicted with the generalized energy-based fragmentation method. Physical Chemistry Chemical Physics : Pccp. PMID 30421758 DOI: 10.1039/c8cp05548c |
0.386 |
|
| 2018 |
Ni Z, Li W, Li S. Fully optimized implementation of the cluster-in-molecule local correlation approach for electron correlation calculations of large systems. Journal of Computational Chemistry. PMID 30362560 DOI: 10.1002/jcc.25730 |
0.758 |
|
| 2018 |
Li Y, Yuan D, Wang Q, Li W, Li S. 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. Physical Chemistry Chemical Physics : Pccp. PMID 29726875 DOI: 10.1039/C8Cp00513C |
0.341 |
|
| 2018 |
Wang F, Zhao D, Dong H, Jiang L, Huang L, Liu Y, Li S. THz spectra and corresponding vibrational modes of DNA base pair cocrystals and polynucleotides. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 200: 195-201. PMID 29689511 DOI: 10.1016/j.saa.2018.04.024 |
0.444 |
|
| 2018 |
Li W, Liao K, Li Y, Cheng Z, Zhao D, Li S. Fast quantum chemistry calculations for large molecules and condensed-phase systems: The developments and applications of generalized energy-based fragmentation approach Chinese Science Bulletin. 63: 3427-3441. DOI: 10.1360/N972018-00907 |
0.369 |
|
| 2017 |
Zhao D, Yang L, Yuan Y, Wang H, Dong H, Li S. Molecular Mechanism of Self-Assembly of Aromatic Oligoamides Into Interlocked Double-Helix Foldamers. The Journal of Physical Chemistry. B. PMID 29019673 DOI: 10.1021/acs.jpcb.7b09067 |
0.384 |
|
| 2017 |
Zhao D, Song R, Li W, Ma J, Dong H, Li S. Accurate Prediction of NMR Chemical Shifts in Macromolecular and Condensed-phase Systems with the Generalized Energy-based Fragmentation Method. Journal of Chemical Theory and Computation. PMID 28976772 DOI: 10.1021/acs.jctc.7b00380 |
0.614 |
|
| 2017 |
Yuan D, Li Y, Ni Z, Pulay P, Li W, Li S. Benchmark relative energies for large water clusters with the generalized energy-based fragmentation method. Journal of Chemical Theory and Computation. PMID 28478670 DOI: 10.1021/Acs.Jctc.7B00284 |
0.776 |
|
| 2017 |
Zhang L, Li W, Fang T, Li S. Accurate Relative Energies and Binding Energies of Large Ice-Liquid Water Clusters and Periodic Structures. The Journal of Physical Chemistry. A. PMID 28414444 DOI: 10.1021/acs.jpca.7b03376 |
0.326 |
|
| 2017 |
Wang F, Zhao D, Dong H, Jiang L, Liu Y, Li S. Terahertz spectra of DNA nucleobase crystals: A joint experimental and computational study. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 179: 255-260. PMID 28273628 DOI: 10.1016/j.saa.2017.02.037 |
0.406 |
|
| 2017 |
Yang M, Zou J, Wang G, Li S. Automatic Reaction Pathway Search via Combined Molecular Dynamics and Coordinate Driving Method. The Journal of Physical Chemistry. A. PMID 28127960 DOI: 10.1021/acs.jpca.6b12195 |
0.768 |
|
| 2016 |
Li W, Li Y, Lin R, Li S. Generalized Energy-Based Fragmentation Approach for Localized Excited States of Large Systems. The Journal of Physical Chemistry. A. 120: 9667-9677. PMID 27933912 DOI: 10.1021/acs.jpca.6b11193 |
0.417 |
|
| 2016 |
Yuan D, Shen X, Li W, Li S. Are fragment-based quantum chemistry methods applicable to medium-sized water clusters? Physical Chemistry Chemical Physics : Pccp. PMID 27263629 DOI: 10.1039/c6cp01931e |
0.414 |
|
| 2016 |
Li W, Ni Z, Li S. Cluster-in-molecule local correlation method for post-Hartree–Fock calculations of large systems Molecular Physics. 1-14. DOI: 10.1080/00268976.2016.1139755 |
0.728 |
|
| 2015 |
Xu E, Zhao D, Li S. Multireference Second Order Perturbation Theory with a Simplified Treatment of Dynamical Correlation. Journal of Chemical Theory and Computation. 11: 4634-43. PMID 26574254 DOI: 10.1021/acs.jctc.5b00495 |
0.309 |
|
| 2015 |
Fang T, Li W, Gu F, Li S. Accurate Prediction of Lattice Energies and Structures of Molecular Crystals with Molecular Quantum Chemistry Methods. Journal of Chemical Theory and Computation. 11: 91-8. PMID 26574207 DOI: 10.1021/ct500833k |
0.357 |
|
| 2015 |
Dong H, Li W, Sun J, Li S, Klein ML. Understanding the Boron - Nitrogen Interaction and Its Possible Implications in Drug Design. The Journal of Physical Chemistry. B. PMID 26473577 DOI: 10.1021/Acs.Jpcb.5B07783 |
0.55 |
|
| 2014 |
Zhang C, Yuan D, Guo Y, Li S. Efficient Implementation of Local Excitation Approximation for Treating Excited States of Molecules in Condensed Phase. Journal of Chemical Theory and Computation. 10: 5308-17. PMID 26583214 DOI: 10.1021/ct500551p |
0.462 |
|
| 2014 |
Wang K, Li W, Li S. Generalized Energy-Based Fragmentation CCSD(T)-F12a Method and Application to the Relative Energies of Water Clusters (H2O)20. Journal of Chemical Theory and Computation. 10: 1546-53. PMID 26580368 DOI: 10.1021/ct401060m |
0.412 |
|
| 2014 |
Guo Y, Li W, Li S. Improved cluster-in-molecule local correlation approach for electron correlation calculation of large systems. The Journal of Physical Chemistry. A. 118: 8996-9004. PMID 24963784 DOI: 10.1021/jp501976x |
0.589 |
|
| 2014 |
Li S, Li W, Ma J. Generalized energy-based fragmentation approach and its applications to macromolecules and molecular aggregates. Accounts of Chemical Research. 47: 2712-20. PMID 24873495 DOI: 10.1021/ar500038z |
0.523 |
|
| 2014 |
Xu E, Li S. Block correlated second order perturbation theory with a generalized valence bond reference function. The Journal of Chemical Physics. 139: 174111. PMID 24206291 DOI: 10.1063/1.4828739 |
0.364 |
|
| 2012 |
Li W, Guo Y, Li S. A refined cluster-in-molecule local correlation approach for predicting the relative energies of large systems. Physical Chemistry Chemical Physics : Pccp. 14: 7854-62. PMID 22456726 DOI: 10.1039/c2cp23916g |
0.542 |
|
| 2012 |
Shen J, Kou Z, Xu E, Li S. The coupled cluster singles, doubles, and a hybrid treatment of connected triples based on the split virtual orbitals. The Journal of Chemical Physics. 136: 044101. PMID 22299855 DOI: 10.1063/1.3678008 |
0.313 |
|
| 2012 |
Guo Y, Li W, Li S. An efficient linear scaling procedure for constructing localized orbitals of large molecules based on the one-particle density matrix. The Journal of Chemical Physics. 135: 134107. PMID 21992282 DOI: 10.1063/1.3644893 |
0.417 |
|
| 2010 |
Hua S, Hua W, Li S. An efficient implementation of the generalized energy-based fragmentation approach for general large molecules Journal of Physical Chemistry A. 114: 8126-8134. PMID 20684586 DOI: 10.1021/jp103074f |
0.308 |
|
| 2010 |
Shen J, Xu E, Kou Z, Li S. A coupled cluster approach with a hybrid treatment of connected triple excitations for bond-breaking potential energy surfaces. The Journal of Chemical Physics. 132: 114115. PMID 20331289 DOI: 10.1063/1.3359851 |
0.318 |
|
| 2010 |
Ma J, Li S, Jiang Y. Kekulé-based Valence Bond Model. II. Diels-Alder Reactivity of Polycyclic Aromatic Hydrocarbons Chinese Journal of Chemistry. 20: 1180-1191. DOI: 10.1002/CJOC.20020201109 |
0.519 |
|
| 2010 |
Li S, Ma J, Jiang Y. Kekulé-based Valence Bond Model. I. The Ground-state Properties of Conjugated 7ü-Systems Chinese Journal of Chemistry. 20: 1168-1179. DOI: 10.1002/CJOC.20020201108 |
0.557 |
|
| 2010 |
MA J, LI S, JIANG Y. ChemInform Abstract: Effective Valence Bond Model Study on Conjugated Hydrocarbons Containing Four-Membered Rings Cheminform. 27: no-no. DOI: 10.1002/CHIN.199652033 |
0.516 |
|
| 2009 |
Li W, Piecuch P, Gour JR, Li S. Local correlation calculations using standard and renormalized coupled-cluster approaches. The Journal of Chemical Physics. 131: 114109. PMID 19778102 DOI: 10.1063/1.3218842 |
0.624 |
|
| 2009 |
Dong H, Hua S, Li S. Understanding the role of intra- and intermolecular interactions in the formation of single- and double-helical structures of aromatic oligoamides: a computational study. The Journal of Physical Chemistry. A. 113: 1335-42. PMID 19170580 DOI: 10.1021/jp8071525 |
0.51 |
|
| 2008 |
Fang T, Shen J, Li S. Block correlated coupled cluster method with a complete-active-space self-consistent-field reference function: the implementation for low-lying excited states. The Journal of Chemical Physics. 129: 234106. PMID 19102525 DOI: 10.1063/1.3043728 |
0.304 |
|
| 2008 |
Shen J, Fang T, Li S, Jiang Y. 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. The Journal of Physical Chemistry. A. 112: 12518-25. PMID 19006279 DOI: 10.1021/jp807183m |
0.584 |
|
| 2008 |
Hua W, Fang T, Li W, Yu JG, Li S. Geometry optimizations and vibrational spectra of large molecules from a generalized energy-based fragmentation approach. The Journal of Physical Chemistry. A. 112: 10864-72. PMID 18837491 DOI: 10.1021/jp8026385 |
0.319 |
|
| 2008 |
Zheng B, Dong H, Bai J, Li Y, Li S, Scheer M. Temperature controlled reversible change of the coordination modes of the highly symmetrical multitopic ligand to construct coordination assemblies: experimental and theoretical studies. Journal of the American Chemical Society. 130: 7778-9. PMID 18510325 DOI: 10.1021/Ja800439P |
0.369 |
|
| 2008 |
Li H, Li W, Li S, Ma J. Fragmentation-based QM/MM simulations: length dependence of chain dynamics and hydrogen bonding of polyethylene oxide and polyethylene in aqueous solutions. The Journal of Physical Chemistry. B. 112: 7061-70. PMID 18489146 DOI: 10.1021/jp800777e |
0.355 |
|
| 2008 |
Shen J, Fang T, Hua W, Li S. Spectroscopic constants of single-bond diatomic molecules and singlet-triplet gaps of diradicals by the block-correlated coupled cluster theory. The Journal of Physical Chemistry. A. 112: 4703-9. PMID 18433169 DOI: 10.1021/jp7118907 |
0.338 |
|
| 2007 |
Fang T, Li S. Block correlated coupled cluster theory with a complete active-space self-consistent-field reference function: the formulation and test applications for single bond breaking. The Journal of Chemical Physics. 127: 204108. PMID 18052420 DOI: 10.1063/1.2800027 |
0.338 |
|
| 2007 |
Dong H, Hua W, Li S. Estimation on the individual hydrogen-bond strength in molecules with multiple hydrogen bonds. The Journal of Physical Chemistry. A. 111: 2941-5. PMID 17388581 DOI: 10.1021/jp0709860 |
0.453 |
|
| 2007 |
Li W, Li S, Jiang Y. Generalized energy-based fragmentation approach for computing the ground-state energies and properties of large molecules. The Journal of Physical Chemistry. A. 111: 2193-9. PMID 17388268 DOI: 10.1021/jp067721q |
0.603 |
|
| 2007 |
Li S, Shen J, Li W, Jiang Y. An efficient implementation of the "cluster-in-molecule" approach for local electron correlation calculations. The Journal of Chemical Physics. 125: 074109. PMID 16942324 DOI: 10.1063/1.2244566 |
0.609 |
|
| 2007 |
Fang T, Li S. Block correlated coupled cluster theory with a complete active-space self-consistent-field reference function: The formulation and test applications for single bond breaking Journal of Chemical Physics. 127. DOI: 10.1063/1.2800027 |
0.332 |
|
| 2006 |
Li W, Li S. A localized molecular-orbital assembler approach for Hartree-Fock calculations of large molecules. The Journal of Chemical Physics. 122: 194109. PMID 16161565 DOI: 10.1063/1.1898212 |
0.32 |
|
| 2006 |
Li W, Li S. Divide-and-conquer local correlation approach to the correlation energy of large molecules. The Journal of Chemical Physics. 121: 6649-57. PMID 15473720 DOI: 10.1063/1.1792051 |
0.334 |
|
| 2005 |
Wang X, Li S, Jiang Y. A theoretical study of the mechanism of phosphine-catalyzed hydroalkoxylation of methyl vinyl ketone. The Journal of Physical Chemistry. A. 109: 10770-5. PMID 16863126 DOI: 10.1021/jp052426b |
0.539 |
|
| 2005 |
Wang J, Dong H, Li S, He H. Theoretical study toward understanding the catalytic mechanism of pyruvate decarboxylase. The Journal of Physical Chemistry. B. 109: 18664-72. PMID 16853401 DOI: 10.1021/jp052802s |
0.446 |
|
| 2005 |
Li S, Li W, Fang T. An efficient fragment-based approach for predicting the ground-state energies and structures of large molecules. Journal of the American Chemical Society. 127: 7215-26. PMID 15884963 DOI: 10.1021/ja0427247 |
0.314 |
|
| 2004 |
Wang X, Li S, Jiang Y. Mechanism of H2O2 dismutation catalyzed by a new catalase mimic (a non-heme dibenzotetraaza[14]annulene-Fe(III) complex): a density functional theory investigation. Inorganic Chemistry. 43: 6479-89. PMID 15446900 DOI: 10.1021/ic049715j |
0.542 |
|
| 2004 |
Zhang G, Li S, Jiang Y. Density Functional Study on the Mechanisms of the Reactions of Gas-Phase OsOn+ (n = 1−4) with Methane Organometallics. 23: 3656-3667. DOI: 10.1021/OM049959B |
0.476 |
|
| 2004 |
Li S, Ma J, Jiang Y. Heisenberg Model and Its Applications to π-Conjugated Systems Cheminform. 35. DOI: 10.1002/CHIN.200422295 |
0.513 |
|
| 2003 |
Li S, Ma J, Jiang Y. Pair-correlated coupled cluster theory: An alternative multireference coupled cluster method The Journal of Chemical Physics. 118: 5736-5745. DOI: 10.1063/1.1555983 |
0.55 |
|
| 2003 |
Chen H, Li S, Jiang Y. A Density Functional Theory Study on the Intramolecular Proton Transfer in the Enzyme Carbonic Anhydrase Journal of Physical Chemistry A. 107: 4652-4660. DOI: 10.1021/Jp026788K |
0.548 |
|
| 2003 |
Zhang G, Li S, Jiang Y. Effects of Substitution on the Singlet−Triplet Energy Splittings and Ground-State Multiplicities of m-Phenylene-Based Diradicals: A Density Functional Theory Study The Journal of Physical Chemistry A. 107: 5573-5582. DOI: 10.1021/JP022596D |
0.543 |
|
| 2003 |
Zhang G, Li S, Jiang Y. Substituent effect of the spin-coupling constant through m-phenylene in m-xylylene and its derivatives Tetrahedron. 59: 3499-3504. DOI: 10.1016/S0040-4020(03)00488-5 |
0.471 |
|
| 2003 |
Ma J, Li S, Liu C, Jiang Y. The Valence Bond Calculations on Conjugated Hydrocarbons of Medium to Infinite Sizes Journal of the Chinese Chemical Society. 50: 717-728. DOI: 10.1002/JCCS.200300103 |
0.746 |
|
| 2002 |
Li S, Ma J, Jiang Y. Linear scaling local correlation approach for solving the coupled cluster equations of large systems. Journal of Computational Chemistry. 23: 237-44. PMID 11924736 DOI: 10.1002/jcc.10003 |
0.64 |
|
| 2002 |
LI S, MA J, JIANG Y. HEISENBERG MODEL AND ITS APPLICATIONS TO π-CONJUGATED SYSTEMS Journal of Theoretical and Computational Chemistry. 1: 351-371. DOI: 10.1142/S0219633602000270 |
0.568 |
|
| 2002 |
Yang M, Li S, Ma J, Jiang Y. An MP2 study of linear polarizabilities and second-order hyperpolarizabilities for centrosymmetric squaraines Chemical Physics Letters. 354: 316-323. DOI: 10.1016/S0009-2614(02)00127-6 |
0.474 |
|
| 2000 |
Li S, Ma J, Jiang Y. Pair-correlated configuration interaction method and its approximate version for solving the electron correlation problem in molecules International Journal of Quantum Chemistry. 78: 153-167. DOI: 10.1002/(SICI)1097-461X(2000)78:3<153::AID-QUA3>3.0.CO;2-1 |
0.546 |
|
| 1997 |
Li S, Ma J, Jiang Y. Electron Correlation and Magnetism: A Simple Molecular Orbital Approach for Predicting Ground-State Spins of Conjugated Hydrocarbons The Journal of Physical Chemistry A. 101: 5587-5592. DOI: 10.1021/JP970793K |
0.536 |
|
| 1997 |
Li S, Ma J, Jiang Y. Strength of Spin Coupling in High-Spin Organic Molecules The Journal of Physical Chemistry A. 101: 5567-5573. DOI: 10.1021/JP9704729 |
0.486 |
|
| 1997 |
Ma J, Li S, Jiang Y. Can the Low-Lying Electronic States of Benzenoid Hydrocarbons Be Described by the Semiempirical Valence Bond Approach? The Journal of Physical Chemistry A. 101: 4770-4775. DOI: 10.1021/JP970208F |
0.548 |
|
| 1996 |
Ma J, Li S, Jiang Y. Effective Valence Bond Model Study on Conjugated Hydrocarbons Containing Four-Membered Rings The Journal of Physical Chemistry. 100: 15068-15072. DOI: 10.1021/JP960802+ |
0.516 |
|
| 1996 |
Li S, Ma J, Jiang Y. Is Ferromagnetic Spin Coupling Constant within Homologous Di- and Triradicals? The Journal of Physical Chemistry. 100: 4775-4780. DOI: 10.1021/JP952362C |
0.477 |
|
| 1995 |
Li S, Jiang Y. Bond Lengths, Reactivities, and Aromaticities of Benzenoid Hydrocarbons Based on Valence Bond Calculations Journal of the American Chemical Society. 117: 8401-8406. DOI: 10.1021/JA00137A013 |
0.56 |
|
| 1995 |
Li S, Ma J, Jiang Y. Topological dependence of ferromagnetic coupling strength in some π-conjugated radicals Chemical Physics Letters. 246: 221-227. DOI: 10.1016/0009-2614(95)01109-M |
0.511 |
|
| 1995 |
Li S, Jiang Y. The Hubbard transition in molecular systems Chemical Physics Letters. 241: 57-61. DOI: 10.1016/0009-2614(95)00607-6 |
0.509 |
|
| Show low-probability matches. |