Hui Chen, Ph.D. - Publications

Affiliations: 
CAS Key laboratory of photochemistry, Institute of Chemistry Chinese Academy of Sciences, Beijing, China 
Area:
Computational Chemistry

64 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Xie X, Lai W, Che X, Wang S, Ren Y, Hu W, Chen H, Tang M. A SPX domain-containing phosphate transporter from Rhizophagus irregularis handles phosphate homeostasis at symbiotic interface of arbuscular mycorrhizas. The New Phytologist. PMID 35037255 DOI: 10.1111/nph.17973  0.403
2020 Fan X, Che X, Lai W, Wang S, Hu W, Chen H, Zhao B, Tang M, Xie X. The auxin-inducible phosphate transporter AsPT5 mediates phosphate transport and is indispensable for arbuscule formation in Chinese milk vetch at moderately high phosphate supply. Environmental Microbiology. PMID 32079042 DOI: 10.1111/1462-2920.14952  0.403
2020 Gao L, Wang G, Chen H, Cao J, Su X, Liu X, Yang M, Cheng X, Li S. Metal-free reductive coupling of aliphatic aldehydes/ketones with 4-cyanopyridines: expanded scope and mechanistic studies Organic Chemistry Frontiers. 7: 2744-2751. DOI: 10.1039/D0Qo00827C  0.306
2020 Meir R, Chen H, Lai W, Shaik S. Corrigendum: Oriented Electric Fields Accelerate Diels–Alder Reactions and Control the endo/exo Selectivity Chemphyschem. 21: 1737-1737. DOI: 10.1002/Cphc.202000495  0.671
2019 Wang C, Danovich D, Chen H, Shaik S. Oriented External Electric Fields - Tweezers and Catalysts for Reactivity in Halogen-Bond Complexes. Journal of the American Chemical Society. PMID 30945542 DOI: 10.1021/Jacs.9B02174  0.429
2019 Lu J, Bi B, Lai W, Chen H. Origin of Nitric Oxide Reduction Activity in Flavo-Diiron NO Reductase: Key Roles of Second Coordination Sphere. Angewandte Chemie (International Ed. in English). PMID 30697895 DOI: 10.1002/Anie.201812343  0.525
2018 Wang G, Gao L, Chen H, Liu X, Cao J, Chen S, Cheng X, Li S. Borane-Catalyzed Chemoselective Hydroarylation of 1,3-Dienes with Phenols. Angewandte Chemie (International Ed. in English). PMID 30515921 DOI: 10.1002/Anie.201811729  0.309
2016 Sun Y, Tang H, Chen K, Hu L, Yao J, Shaik S, Chen H. Two-State Reactivity in Low-Valent Iron-Mediated C-H Activation and the Implications on Other First-Row Transition Metals. Journal of the American Chemical Society. PMID 26907535 DOI: 10.1021/Jacs.5B12150  0.478
2016 Wang B, Liu H, Zhang B, Han Y, Shen C, Lin Q, Chen H. Development of antibacterial and high light transmittance bulk materials: Incorporation and sustained release of hydrophobic or hydrophilic antibiotics. Colloids and Surfaces. B, Biointerfaces. 141: 483-490. PMID 26896654 DOI: 10.1016/j.colsurfb.2016.02.021  0.319
2016 Chen H, Zheng D, Liu J, Kuang Y, Li Q, Zhang M, Ye H, Qin H, Xu Y, Li C, Jiang B. pH-Sensitive drug delivery system based on modified dextrin coated mesoporous silica nanoparticles. International Journal of Biological Macromolecules. PMID 26776872 DOI: 10.1016/j.ijbiomac.2016.01.038  0.317
2016 Tian C, Liu F, Bai Y, Liu R, Chen H, Wang B, Qu J. Comparison of Fe–Mn enhanced coagulation and O3-BAC for removing natural organic matter from source waters: a case study Desalination and Water Treatment. 57: 9101-9114. DOI: 10.1080/19443994.2015.1030702  0.343
2016 Lin Z, Lin H, Xu J, Huang F, Chen H, Wang B, Wang Y. A chromaticity-tunable garnet-based phosphor-in-glass color converter applicable in w-LED Journal of the European Ceramic Society. 36: 1723-1729. DOI: 10.1016/j.jeurceramsoc.2016.01.024  0.361
2015 Han X, Chen H, Li X, Lai S, Xu Y, Li C, Chen S, Yang Y. NiSix/a-Si Nanowires with Interfacial a-Ge as Anodes for High-Rate Lithium-Ion Batteries. Acs Applied Materials & Interfaces. PMID 26670955 DOI: 10.1021/Acsami.5B09783  0.333
2015 Qian P, Zhi X, Wang B, Zhang H, Chen H, Li X. Construction and immune efficacy of recombinant pseudorabies virus expressing PrM-E proteins of Japanese encephalitis virus genotype І. Virology Journal. 12: 214. PMID 26651827 DOI: 10.1186/s12985-015-0449-3  0.314
2015 Ablikim M, Achasov MN, Ai XC, Albayrak O, Albrecht M, Ambrose DJ, Amoroso A, An FF, An Q, Bai JZ, Ferroli RB, Ban Y, Bennett DW, Bennett JV, Bertani M, ... Chen HS, ... Chen HY, et al. Observation of a Neutral Structure near the DD[over ¯]^{*} Mass Threshold in e^{+}e^{-}→(DD[over ¯]^{*})^{0}π^{0} at sqrt[s]=4.226 and 4.257 GeV. Physical Review Letters. 115: 222002. PMID 26650295 DOI: 10.1103/Physrevlett.115.222002  0.476
2015 Ablikim M, Achasov MN, Ai XC, Albayrak O, Albrecht M, Ambrose DJ, Amoroso A, An FF, An Q, Bai JZ, Baldini Ferroli R, Ban Y, Bennett DW, Bennett JV, Bertani M, ... Chen HS, ... Chen HY, et al. Measurement of the Absolute Branching Fraction for Λ_{c}^{+}→Λe^{+}ν_{e}. Physical Review Letters. 115: 221805. PMID 26650293 DOI: 10.1103/Physrevlett.115.221805  0.473
2015 Ou Z, Chen H, Liu G, Li C, Lin S, Lin J. Association between angiotensinogen T174M polymorphism and ischemic stroke: A meta-analysis. Journal of Research in Medical Sciences : the Official Journal of Isfahan University of Medical Sciences. 20: 619-623. PMID 26600839 DOI: 10.4103/1735-1995.165972  0.307
2015 Lee HC, Li CT, Chen HF, Yen TJ. Demonstration of an ultrasensitive refractive-index plasmonic sensor by enabling its quadrupole resonance in phase interrogation. Optics Letters. 40: 5152-5155. PMID 26565822 DOI: 10.1364/OL.40.005152  0.308
2015 Ablikim M, Achasov MN, Ai XC, Albayrak O, Albrecht M, Ambrose DJ, Amoroso A, An FF, An Q, Bai JZ, Ferroli RB, Ban Y, Bennett DW, Bennett JV, Bertani M, ... Chen HS, ... Chen HY, et al. Observation of a Neutral Charmoniumlike State Z_{c}(4025)^{0} in e^{+}e^{-}→(D^{*}D[over ¯]^{*})^{0}π^{0}. Physical Review Letters. 115: 182002. PMID 26565461 DOI: 10.1103/Physrevlett.115.182002  0.503
2015 Wang B, Lin H, Xu J, Chen H, Lin Z, Huang F, Wang Y. Design, Preparation, and Characterization of a Novel Red Long-Persistent Perovskite Phosphor: Ca3Ti2O7:Pr(3.) Inorganic Chemistry. PMID 26561233 DOI: 10.1021/acs.inorgchem.5b01894  0.452
2015 Liu H, Tang W, Li C, Lv P, Wang Z, Liu Y, Zhang C, Bao Y, Chen H, Meng X, Song Y, Xia X, Pan F, Cui D, Shi Y. CdSe/ZnS Quantum Dots-Labeled Mesenchymal Stem Cells for Targeted Fluorescence Imaging of Pancreas Tissues and Therapy of Type 1 Diabetic Rats. Nanoscale Research Letters. 10: 959. PMID 26078050 DOI: 10.1186/s11671-015-0959-3  0.3
2014 Kang R, Chen K, Yao J, Shaik S, Chen H. Probing ligand effects on O-O bond formation of Ru-catalyzed water oxidation: a computational survey. Inorganic Chemistry. 53: 7130-6. PMID 24968205 DOI: 10.1021/Ic500008C  0.482
2014 Usharani D, Lai W, Li C, Chen H, Danovich D, Shaik S. A tutorial for understanding chemical reactivity through the valence bond approach. Chemical Society Reviews. 43: 4968-88. PMID 24710199 DOI: 10.1039/C4Cs00043A  0.661
2013 Zhang G, Chen K, Chen H, Yao J, Shaik S. What factors control O2 binding and release thermodynamics in mononuclear ruthenium water oxidation catalysts? A theoretical exploration. Inorganic Chemistry. 52: 5088-96. PMID 23560621 DOI: 10.1021/Ic3028644  0.479
2012 Kang R, Lai W, Yao J, Shaik S, Chen H. How Accurate Can a Local Coupled Cluster Approach Be in Computing the Activation Energies of Late-Transition-Metal-Catalyzed Reactions with Au, Pt, and Ir? Journal of Chemical Theory and Computation. 8: 3119-27. PMID 26605723 DOI: 10.1021/Ct3003942  0.576
2012 Lai W, Yao J, Shaik S, Chen H. Which Density Functional Is the Best in Computing C-H Activation Energies by Pincer Complexes of Late Platinum Group Metals? Journal of Chemical Theory and Computation. 8: 2991-6. PMID 26605712 DOI: 10.1021/Ct3005936  0.574
2012 Chen K, Zhang G, Chen H, Yao J, Danovich D, Shaik S. Spin-Orbit Coupling and Outer-Core Correlation Effects in Ir- and Pt-Catalyzed C-H Activation. Journal of Chemical Theory and Computation. 8: 1641-5. PMID 26593657 DOI: 10.1021/Ct3000537  0.412
2012 Chen H, Cho KB, Lai W, Nam W, Shaik S. Dioxygen Activation by a Non-Heme Iron(II) Complex: Theoretical Study toward Understanding Ferric-Superoxo Complexes. Journal of Chemical Theory and Computation. 8: 915-26. PMID 26593354 DOI: 10.1021/Ct300015Y  0.615
2012 Lai W, Cao R, Dong G, Shaik S, Yao J, Chen H. Why Is Cobalt the Best Transition Metal in Transition-Metal Hangman Corroles for O-O Bond Formation during Water Oxidation? The Journal of Physical Chemistry Letters. 3: 2315-9. PMID 26292109 DOI: 10.1021/Jz3008535  0.601
2012 Lai W, Li C, Chen H, Shaik S. Hydrogen-abstraction reactivity patterns from A to Y: the valence bond way. Angewandte Chemie (International Ed. in English). 51: 5556-78. PMID 22566272 DOI: 10.1002/Anie.201108398  0.681
2012 Cho KB, Chen H, Janardanan D, De Visser SP, Shaik S, Nam W. Nonheme iron-oxo and -superoxo reactivities: O 2 binding and spin inversion probability matter Chemical Communications. 48: 2189-2191. PMID 22252386 DOI: 10.1039/C2Cc17610F  0.77
2012 Lai W, Li C, Chen H, Shaik S. Wasserstoffatomabstraktion von A bis Y: Reaktionsmuster nach der Valenzstrukturtheorie Angewandte Chemie. 124: 5652-5676. DOI: 10.1002/Ange.201108398  0.634
2011 Kang R, Chen H, Shaik S, Yao J. Assessment of Theoretical Methods for Complexes of Gold(I) and Gold(III) with Unsaturated Aliphatic Hydrocarbon: Which Density Functional Should We Choose? Journal of Chemical Theory and Computation. 7: 4002-11. PMID 26598346 DOI: 10.1021/ct200656p  0.378
2011 Chen H, Lai W, Yao J, Shaik S. Perferryl Fe(V)-Oxo Nonheme Complexes: Do They Have High-Spin or Low-Spin Ground States? Journal of Chemical Theory and Computation. 7: 3049-53. PMID 26598148 DOI: 10.1021/Ct200614G  0.619
2011 Shaik S, Milko P, Schyman P, Usharani D, Chen H. Trends in Aromatic Oxidation Reactions Catalyzed by Cytochrome P450 Enzymes: A Valence Bond Modeling. Journal of Chemical Theory and Computation. 7: 327-39. PMID 26596155 DOI: 10.1021/Ct100554G  0.749
2011 Schyman P, Lai W, Chen H, Wang Y, Shaik S. The directive of the protein: How does cytochrome p450 select the mechanism of dopamine formation? Journal of the American Chemical Society. 133: 7977-7984. PMID 21539368 DOI: 10.1021/Ja201665X  0.773
2011 Shaik S, Chen H. Lessons on O2 and NO bonding to heme from ab initio multireference/multiconfiguration and DFT calculations. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 16: 841-55. PMID 21373960 DOI: 10.1007/S00775-011-0763-1  0.5
2011 Chen H, Lai W, Shaik S. Multireference and multiconfiguration ab initio methods in heme-related systems: what have we learned so far? The Journal of Physical Chemistry. B. 115: 1727-42. PMID 21344948 DOI: 10.1021/Jp110016U  0.633
2011 Shaik S, Chen H, Janardanan D. Exchange-enhanced reactivity in bond activation by metal-oxo enzymes and synthetic reagents Nature Chemistry. 3: 19-27. PMID 21160512 DOI: 10.1038/Nchem.1353  0.771
2011 Janardanan D, Usharani D, Chen H, Shaik S. Modeling C-H abstraction reactivity of nonheme Fe(IV)O oxidants with alkanes: What role do counter ions play? Journal of Physical Chemistry Letters. 2: 2610-2617. DOI: 10.1021/Jz201224X  0.756
2011 Lai W, Chen H, Cohen S, Shaik S. Will P450 cam hydroxylate or desaturate alkanes? QM and QM/MM studies Journal of Physical Chemistry Letters. 2: 2229-2235. DOI: 10.1021/Jz2007534  0.667
2010 Chen H, Song J, Lai W, Wu W, Shaik S. Multiple Low-Lying States for Compound I of P450cam and Chloroperoxidase Revealed from Multireference Ab Initio QM/MM Calculations. Journal of Chemical Theory and Computation. 6: 940-53. PMID 26613318 DOI: 10.1021/Ct9006234  0.66
2010 Lai W, Chen H, Matsui T, Omori K, Unno M, Ikeda-Saito M, Shaik S. Enzymatic ring-opening mechanism of verdoheme by the heme oxygenase: a combined X-ray crystallography and QM/MM study. Journal of the American Chemical Society. 132: 12960-70. PMID 20806922 DOI: 10.1021/Ja104674Q  0.64
2010 Shaik S, Lai W, Chen H, Wang Y. The valence bond way: reactivity patterns of cytochrome P450 enzymes and synthetic analogs. Accounts of Chemical Research. 43: 1154-65. PMID 20527755 DOI: 10.1021/Ar100038U  0.683
2010 Meir R, Chen H, Lai W, Shaik S. Oriented electric fields accelerate Diels-Alder reactions and control the endo/exo selectivity. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 11: 301-10. PMID 19998402 DOI: 10.1002/Cphc.200900848  0.7
2010 Shaik S, Cohen S, Wang Y, Chen H, Kumar D, Thiel W. P450 enzymes: their structure, reactivity, and selectivity-modeled by QM/MM calculations. Chemical Reviews. 110: 949-1017. PMID 19813749 DOI: 10.1021/Cr900121S  0.563
2010 Shaik S, Wang Y, Chen H, Song J, Meir R. Valence bond modelling and density functional theory calculations of reactivity and mechanism of cytochrome P450 enzymes: Thioether sulfoxidation Faraday Discussions. 145: 49-70. DOI: 10.1039/B906094D  0.698
2010 Lai W, Chen H, Cho KB, Shaik S. External electric field can control the catalytic cycle of cytochrome P450cam: A QM/MM study Journal of Physical Chemistry Letters. 1: 2082-2087. DOI: 10.1021/Jz100695N  0.641
2010 Chen H, Lai W, Shaik S. Exchange-enhanced h-abstraction reactivity of high-valent nonheme iron(IV)-oxo from coupled cluster and density functional theories Journal of Physical Chemistry Letters. 1: 1533-1540. DOI: 10.1021/Jz100359H  0.622
2009 Kang Y, Chen H, Jeong YJ, Lai W, Bae EH, Shaik S, Nam W. Enhanced reactivities of iron(IV)-oxo porphyrin pi-cation radicals in oxygenation reactions by electron-donating axial ligands. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 10039-46. PMID 19697378 DOI: 10.1002/Chem.200901238  0.66
2009 Lai W, Chen H, Cho KB, Shaik S. Effects of substrate, protein environment, and proximal ligand mutation on compound I and compound 0 of chloroperoxidase. The Journal of Physical Chemistry. A. 113: 11763-71. PMID 19572690 DOI: 10.1021/Jp902898S  0.627
2009 Lai W, Chen H, Shaik S. What kinds of ferryl species exist for compound II of chloroperoxidase? A dialog of theory with experiment. The Journal of Physical Chemistry. B. 113: 7912-7. PMID 19408918 DOI: 10.1021/Jp902288Q  0.633
2009 Wang Y, Chen H, Makino M, Shiro Y, Nagano S, Asamizu S, Onaka H, Shaik S. Theoretical and experimental studies of the conversion of chromopyrrolic acid to an antitumor derivative by cytochrome P450 StaP: the catalytic role of water molecules. Journal of the American Chemical Society. 131: 6748-62. PMID 19385626 DOI: 10.1021/Ja9003365  0.559
2008 Cho KB, Hirao H, Chen H, Carvajal MA, Cohen S, Derat E, Thiel W, Shaik S. Compound I in heme thiolate enzymes: a comparative QM/MM study. The Journal of Physical Chemistry. A. 112: 13128-38. PMID 18850694 DOI: 10.1021/Jp806770Y  0.712
2008 Chen H, Ikeda-Saito M, Shaik S. Nature of the Fe-O2 bonding in oxy-myoglobin: effect of the protein. Journal of the American Chemical Society. 130: 14778-90. PMID 18847206 DOI: 10.1021/Ja805434M  0.525
2008 Chen H, Hirao H, Derat E, Schlichting I, Shaik S. Quantum mechanical/molecular mechanical study on the mechanisms of compound I formation in the catalytic cycle of chloroperoxidase: an overview on heme enzymes. The Journal of Physical Chemistry. B. 112: 9490-500. PMID 18597525 DOI: 10.1021/Jp803010F  0.712
2008 Wang Y, Hirao H, Chen H, Onaka H, Nagano S, Shaik S. Electron transfer activation of chromopyrrolic acid by cytochrome p450 en route to the formation of an antitumor indolocarbazole derivative: theory supports experiment. Journal of the American Chemical Society. 130: 7170-1. PMID 18481854 DOI: 10.1021/Ja711426Y  0.546
2008 Hirao H, Chen H, Carvajal MA, Wang Y, Shaik S. Effect of external electric fields on the C-H bond activation reactivity of nonheme iron-oxo reagents. Journal of the American Chemical Society. 130: 3319-27. PMID 18298096 DOI: 10.1021/Ja070903T  0.584
2008 Chen H, Moreau Y, Derat E, Shaik S. Quantum mechanical/molecular mechanical study of mechanisms of heme degradation by the enzyme heme oxygenase: the strategic function of the water cluster. Journal of the American Chemical Society. 130: 1953-65. PMID 18201087 DOI: 10.1021/Ja076679P  0.711
2007 Unno M, Chen H, Kusama S, Shaik S, Ikeda-Saito M. Structural characterization of the fleeting ferric peroxo species in myoglobin: experiment and theory. Journal of the American Chemical Society. 129: 13394-5. PMID 17929929 DOI: 10.1021/Ja076108X  0.427
2007 Moreau Y, Chen H, Derat E, Hirao H, Bolm C, Shaik S. NR transfer reactivity of azo-compound I of P450. How does the nitrogen substituent tune the reactivity of the species toward C-H and C=C activation? The Journal of Physical Chemistry. B. 111: 10288-99. PMID 17676893 DOI: 10.1021/Jp0743065  0.708
2007 Hirao H, Kumar D, Chen H, Neumann R, Shaik S. The Electronic Structure of Reduced Phosphovanadomolybdates and the Implications on Their Use in Catalytic Oxidation Initiated by Electron Transfer The Journal of Physical Chemistry C. 111: 7711-7719. DOI: 10.1021/Jp068673C  0.479
2005 Chen H, Li S. Mechanism of Ruthenium-Catalyzed Alder Ene-Type Reaction: A Theoretical Study Organometallics. 24: 872-884. DOI: 10.1021/Om049384I  0.322
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  0.305
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