Dongqi Wang

发表

DFT and experimental analysis of aluminium chloride as a Lewis acid proton carrier catalyst for dimethyl carbonate carboxymethylation of alcohols

A. J. Hunt, Saimeng Jin, J. Clark, 2017 .

A computational study on the complexation of Np(V) with N,N,N',N'-tetramethyl-3-oxa-glutaramide (TMOGA) and its carboxylate analogs.

Dongqi Wang, Z. Chai, Ning Liu, 2014, Physical chemistry chemical physics : PCCP.

Polarizable and Non-Polarizable Force Field Representations of Ferric Cation and Validations.

Dongqi Wang, Z. Chai, Miaoren Xia, 2017, The journal of physical chemistry. B.

Quantum and molecular mechanical study of the first proton transfer in the catalytic cycle of cytochrome P450cam and its mutant D251N.

Dongqi Wang, S. Shaik, Jingjing Zheng, 2008, The journal of physical chemistry. B.

In Silico Design of C1- and Cs-Symmetric Fluorenyl-Based Metallocene Catalysts for the Synthesis of High-Molecular-Weight Polymers from Ethylene/Propylene Copolymerization

Dongqi Wang, T. Ziegler, A. Razavi, 2009 .

Structure and catalytic activities of ferrous centers confined on the interface between carbon nanotubes and humic acid.

Dongqi Wang, Z. Chai, Bing Wang, 2015, Nanoscale.

Influence of denticity and combined soft–hard strategy on the interaction of picolinic-type ligands with NpO2+

Dongqi Wang, Z. Chai, Wenkai Chen, 2017 .

Ligand-exchange mechanism: new insight into solid-phase extraction of uranium based on a combined experimental and theoretical study.

Yin Tian, Dongqi Wang, C. Zheng, 2015, Physical chemistry chemical physics : PCCP.

Theoretical study on the ground state structure of uranofullerene U@C82.

Dongqi Wang, Xingfa Gao, Yuliang Zhao, 2012, The journal of physical chemistry. A.

Hydrocarbon chain growth and hydrogenation on V(100): a density functional theory study

Dongqi Wang, Hui Wang, Z. Chai, 2015 .

Recent advances in computational actinoid chemistry.

Dongqi Wang, W. V. van Gunsteren, Z. Chai, 2012, Chemical Society reviews.

Biphasic Behaviors of Nd3+ Bound with Cyanex272, Cyanex301, and Cyanex302: A Molecular Dynamics Simulation Study.

Dongqi Wang, Yu‐Fei Song, Z. Chai, 2022, Inorganic chemistry.

On the behavior of water at subfreezing temperatures in a protein crystal: evidence of higher mobility than in bulk water.

Dongqi Wang, B. Meier, W. V. van Gunsteren, 2013, The journal of physical chemistry. B.

Density functional theory investigation of the reactions of CH2Br–I, CH2I–Br, CH2Cl–I, and CH2I–Cl isopolyhalomethanes with ethylene

Dongqi Wang, W. Fang, D. Phillips, 2002 .

Influence of Speciation of Thorium on Toxic Effects to Green Algae Chlorella pyrenoidosa

Dongqi Wang, X. He, T. Lan, 2017, International journal of molecular sciences.

New features in the catalytic cycle of cytochrome P450 during the formation of compound I from compound 0.

Dongqi Wang, S. Shaik, Jingjing Zheng, 2005, The journal of physical chemistry. B.

The proximity of the G-quadruplex to hemin impacts the intrinsic DNAzyme activity in mitochondria.

Dongqi Wang, Y. Hu, Z. Chai, 2021, Chemical communications.

The Effect of Fluoro Substitution upon the β‐Hairpin Fold of a β‐Tetrapeptide in Methanol

Dongqi Wang, W. F. Gunsteren, B. Jaun, 2010 .

Density functional theory study of CS2/Cl adducts and their isomerization reactions

Dongqi Wang, D. Phillips, 2002 .

Folding Dynamics of 3,4,3-LI(1,2-HOPO) in Its Free and Bound State with U4+ Implicated by MD Simulations

Dongqi Wang, Yu-Fei Song, Qin Wang, 2022, Molecules.

Toxicity of cerium and thorium on Daphnia magna.

Dongqi Wang, T. Lan, Yuhui Ma, 2016, Ecotoxicology and environmental safety.

Influence of anions on the adsorption of uranyl on hydroxylated α-SiO2(001): A first-principles study

Dongqi Wang, Z. Chai, Hui Wang, 2017 .

Theoretical investigation on the mechanism and dynamics of oxo exchange of neptunyl(VI) hydroxide in aqueous solution.

Dongqi Wang, Z. Chai, Xia Yang, 2015, Physical chemistry chemical physics : PCCP.

Adsorption of uranyl on hydroxylated α-SiO₂(001): a first-principle study.

Dongqi Wang, Z. Chai, Hui Wang, 2015, Dalton transactions.

The oxo exchange reaction mechanism of americyl(VI): a density functional theory study

Dongqi Wang, Z. Chai, Wenkai Chen, 2020, Journal of Radioanalytical and Nuclear Chemistry.

Mechanism of olefin hydrosilylation catalyzed by ruCI2(CO)2(PPh3)2

Dongqi Wang, W. Thiel, T. Tuttle, 2006 .

The influence of humic substances on uranium biomineralization induced by Bacillus sp. dwc-2.

Dongqi Wang, T. Lan, Guoyuan Yuan, 2019, Journal of environmental radioactivity.

A density functional theory study of the competitive complexation of pyridine against H2O and Cl−− to Cm3+ and Ce4+

Dongqi Wang, Z. Chai, Zhuxian Wang, 2014 .

Mechanism of olefin hydrosilylation catalyzed by [RuCl(NCCH3)5]+: A DFT study

Dongqi Wang, W. Thiel, T. Tuttle, 2006 .

Thermodynamics of the Protonation of an Analogue of Glyphosate, N-(phosphonomethyl)-l-proline, in Aqueous Solutions

Yin Tian, Dongqi Wang, Hongyuan Wei, 2017, Journal of Solution Chemistry.

Computational Design of C2-Symmetric Metallocene-Based Catalysts for the Synthesis of High Molecular Weight Polymers from Ethylene/Propylene Copolymerization

Dongqi Wang, T. Ziegler, A. Razavi, 2008 .

Theoretical study of samarium (II) carbenoid (ISmCH2I) promoted cyclopropanation reactions with ethylene and the effect of THF solvent on the reaction pathways.

Dongqi Wang, Cunyuan Zhao, D. Phillips, 2003, Journal of the American Chemical Society.

DENSITY FUNCTIONAL STUDY OF SELECTED MONO-ZINC AND GEM-DIZINC RADICAL CARBENOID CYCLOPROPANATION REACTIONS: OBSERVATION OF AN EFFICIENT RADICAL ZINC CARBENOID CYCLOPROPANATION REACTION AND THE INFLUENCE OF THE LEAVING GROUP ON RING CLOSURE

Dongqi Wang, Cunyuan Zhao, D. Phillips, 2003 .

Density Functional Theory Investigation of the Reactivity of LiCH2I and Iodomethylzinc Phenoxide Cyclopropanation Reagents with Olefins

Dongqi Wang, W. Fang, D. Phillips, 2002 .

Density functional theory investigation of the remarkable reactivity of geminal dizinc carbenoids (RZn)(2)CHI (R = Et or I) as cyclopropanation reagents with olefins compared to mono zinc carbenoids RZnCHI(2), EtCHIZnR (R = Et or I).

Dongqi Wang, Cunyuan Zhao, D. Phillips, 2002, Journal of the American Chemical Society.

Schiff base anchored on metal-organic framework for Co (II) removal from aqueous solution

Yin Tian, Dongqi Wang, Guoyuan Yuan, 2017 .

The folding equilibria of enterobactin enantiomers and their interaction with actinides.

Dongqi Wang, Z. Chai, Ziyi Liu, 2019, Physical chemistry chemical physics : PCCP.

Why Do C1-Symmetric ansa-Zirconocene Catalysts Produce Lower Molecular Weight Polymers for Ethylene/Propylene Copolymerization than for Ethylene/Propylene Homopolymerization?

Dongqi Wang, T. Ziegler, A. Razavi, 2008 .

Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: a combined QM/MM study.

Dongqi Wang, W. Thiel, Sebastian Metz, 2009, Journal of the American Chemical Society.

Evaluation of Influencing Factors in Tetravalent Uranium(IV) Complex Mediated CO2 Functionalization by Density Functional Theory.

Dongqi Wang, W. Ding, Ruo-Zhuang Liu, 2020, The journal of physical chemistry. A.

Computational Comparative Mechanistic Study of C-E (E=C,N,O,S) Coupling Reactions through CO2 Activation Mediated by Uranium(III) Complexes.

Dongqi Wang, W. Ding, Yanxiao Liu, 2018, Chemistry.

Water-catalyzed dehalogenation reactions of the isomer of CBr4 and its reaction products and a comparison to analogous reaction of the isomers of di-and trihalomethanes.

Dongqi Wang, K. Hung, Cunyuan Zhao, 2005, Chemistry.

Validation of the GROMOS 54A7 Force Field Regarding Mixed α/β‐Peptide Molecules

Dongqi Wang, W. F. Gunsteren, B. Jaun, 2012 .

Folding and Unfolding of Two Mixed α/β Peptides

Dongqi Wang, W. V. van Gunsteren, B. Jaun, 2009, Chembiochem : a European journal of chemical biology.

Intramolecular hydrogen-bonding in aqueous carbohydrates as a cause or consequence of conformational preferences: a molecular dynamics study of cellobiose stereoisomers

Wilfred F. van Gunsteren, Philippe H. Hünenberger, Dongqi Wang, 2013, European Biophysics Journal.

The Propensity of α-Aminoisobutyric Acid (=2-Methylalanine; Aib) to Induce Helical Secondary Structure in an α-Heptapeptide: A Computational Study

Wilfred F. van Gunsteren, Dongqi Wang, Bernhard Jaun, 2010 .

Understanding the Effect of pH on the Solubility and Aggregation Extent of Humic Acid in Solution by Combining Simulation and the Experiment.

Dongqi Wang, A. Mark, Z. Chai, 2022, Environmental science & technology.

Ruthenium based catalysts for olefin hydrosilylation: dichloro(p-cymene)ruthenium and related complexes.

Dongqi Wang, W. Thiel, T. Tuttle, 2009, Dalton transactions.

Characterization of the binding of six actinyls AnO22+/+ (An = U/Np/Pu) with three expanded porphyrins by density functional theory

Dongqi Wang, W. Ding, Mengshijie Yang, 2017 .

51V NMR chemical shifts calculated from QM/MM models of vanadium chloroperoxidase.

Dongqi Wang, M. Waller, W. Thiel, 2007, Chemistry.

Does NHC Directly Participate in the CO2 Insertion into the UIII–N Bond? A Density Functional Theory Study

Dongqi Wang, W. Ding, 2014 .

Trivalent Uranium Complex As a Catalyst to Promote the Functionalization of Carbon Dioxide and Carbon Disulfide: A Computational Mechanistic Study.

Dongqi Wang, Z. Chai, Weihai Fang, 2012, Journal of chemical theory and computation.

Comparative Study of the Biphasic Behavior of Cyanex301 and Its Two Analogs by Molecular Dynamics Simulations

Dongqi Wang, Yu‐Fei Song, Z. Chai, 2020, Advanced Theory and Simulations.

Computational thermodynamic study on the complexes of Am(III) with tridentate N-donor ligands

Dongqi Wang, Z. Chai, Shoujian Li, 2015 .

Stronger Hydration of Eu(III) Impedes Its Competition against Am(III) in Binding with N-donor Extractants.

Dongqi Wang, Z. Chai, Xia Yang, 2020, Inorganic chemistry.

Key factors determining efficiency of liquid-liquid extraction: implications from molecular dynamics simulations of biphasic behaviors of CyMe4-BTPhen and its Am(III) complexes.

Dongqi Wang, Z. Chai, Rongri Tan, 2020, The journal of physical chemistry. B.

Transient Resonance Raman Spectroscopy and Density Functional Theory Investigation of Iso-Dibromoacetic Acid Photoproduct Produced From Ultraviolet Photolysis of Dibromoacetic Acid in the Solution Phase

Dongqi Wang, D. Phillips, Yun-Liang Li, 2002 .

Influence of a bridging group and the substitution effect of bis(1,2,4-triazine) N-donor extractants on their interactions with a Np(V) cation.

Dongqi Wang, Z. Chai, Shoujian Li, 2014, Inorganic chemistry.

Competitive Adsorption of PbII , NiII , and SrII Ions on Graphene Oxides: A Combined Experimental and Theoretical Study.

Dongqi Wang, Shubin Yang, Jiaxing Li, 2015, ChemPlusChem.

Determination of Protonation Constants of O-Phospho-l-serine in Aqueous Solution: Potentiometry, Microcalorimetry, NMR Spectroscopy and Quantum Chemical Calculations

Yin Tian, Dongqi Wang, W. Mu, 2017, Journal of Solution Chemistry.

Competition/Cooperation between Humic Acid and Graphene Oxide in Uranyl Adsorption Implicated by Molecular Dynamics Simulations.

Dongqi Wang, Z. Chai, T. Lan, 2019, Environmental science & technology.

Binding mechanism of uranyl to transferrin implicated by density functional theory study

Dongqi Wang, W. Ding, Meng Wang, 2017 .

Dynamics of Humic Acid and Its Interaction with Uranyl in the Presence of Hydrophobic Surface Implicated by Molecular Dynamics Simulations.

Dongqi Wang, Z. Chai, T. Lan, 2016, Environmental science & technology.

Time-resolved resonance Raman and density functional theory investigation of iodocyclopropanation and addition reactions with alkenes after ultraviolet photolysis of iodoform.

Dongqi Wang, D. Phillips, Dong-ming Chen, 2002, The Journal of organic chemistry.

2-Carboxamido-6-(1H-pyrazol-3-yl)-pyridines as ligands for efficient separation of americium(III) from europium(III)

Dongqi Wang, Qiuju Li, Xueyu Wang, 2021 .

Structure of the type VI secretion phospholipase effector Tle1 provides insight into its hydrolysis and membrane targeting.

Dongqi Wang, Zengqiang Gao, Yuhui Dong, 2014, Acta crystallographica. Section D, Biological crystallography.

The Speciation of Americium Cations in Neat Water Implicated from DFT Studies.

Dongqi Wang, Z. Chai, Hui Jiang, 2022, Inorganic chemistry.

Distinct interface behaviors of Ni(ii) on graphene oxide and oxidized carbon nanotubes triggered by different topological aggregations.

Dongqi Wang, Jiaxing Li, Q. Fan, 2018, Nanoscale.

Transient resonance Raman and density functional theory investigation of the ultraviolet photolysis of dibromoacetonitrile in the solution phase

Dongqi Wang, D. Phillips, Yun-Liang Li, 2001 .

Conversion of supramolecular organic framework to uranyl-organic coordination complex: a new “matrix-free” strategy for highly efficient capture of uranium

Yin Tian, Dongqi Wang, Shoujian Li, 2017 .

Multi-scale study of Am(III) adsorption on Gaomiaozi bentonite: Combining experiments, modeling and DFT calculations

Dongqi Wang, Zhijun Guo, Q. Jin, 2021 .

Interplay of On- and Off-Surface Processes in the B2O3-Catalyzed Oxidative Dehydrogenation of Propane: A DFT Study

Dongqi Wang, An‐Hui Lu, Ziyi Liu, 2021, The Journal of Physical Chemistry C.

Atomic structure of a peptide coated gold nanocluster identified using theoretical and experimental studies.

Dongqi Wang, Lina Zhao, Ru Liu, 2016, Nanoscale.

Complexation of Manganese with Glutarimidedioxime: Implication for Extraction Uranium from Seawater

Yin Tian, Dongqi Wang, Hongyuan Wei, 2017, Scientific Reports.

Water-catalyzed dehalogenation reactions of isobromoform and its reaction products.

Dongqi Wang, Cunyuan Zhao, W. Kwok, 2004, Journal of the American Chemical Society.

Selective Extraction of Americium(III) over Europium(III) with the Pyridylpyrazole Based Tetradentate Ligands: Experimental and Theoretical Study.

Dongqi Wang, Xiaoyan Hu, Zhipeng Wang, 2015, Inorganic chemistry.

The oxyheme complexes of P450cam: A QM/MM study

Dongqi Wang, W. Thiel, 2009 .

Intramolecular hydrogen-bonding in aqueous carbohydrates as a cause or consequence of conformational preferences: a molecular dynamics study of cellobiose stereoisomers

Dongqi Wang, P. Hünenberger, W. F. Gunsteren, 2013, European Biophysics Journal.

GROMOS++ Software for the Analysis of Biomolecular Simulation Trajectories.

Wilfred F van Gunsteren, Chris Oostenbrink, Jane R. Allison, 2011, Journal of chemical theory and computation.

The thermal isomerization of the GFP chromophore: A computational study.

Wilfred F van Gunsteren, Thomas Merz, Dongqi Wang, 2010, Physical chemistry chemical physics : PCCP.

Chelation Behaviors of 3,4,3-LI(1,2-HOPO) with Lanthanides and Actinides Implicated by Molecular Dynamics Simulations.

Dongqi Wang, Yu‐Fei Song, Z. Chai, 2023, Inorganic chemistry.

Ultraviolet photolysis of CH2I2 in methanol: O-H insertion and HI elimination reactions to form a dimethoxymethane product.

Dongqi Wang, Cunyuan Zhao, W. Kwok, 2005, The journal of physical chemistry. A.

Samarium(III) carbenoid as a competing reactive species in samarium-promoted cyclopropanation reactions.

Dongqi Wang, Cunyuan Zhao, D. Phillips, 2004, The Journal of organic chemistry.

A Theoretical Study of Divalent Lanthanide (Sm and Yb) Complexes with a Triazacyclononane-Functionalized Tetramethylcyclopentadienyl Ligand

Dongqi Wang, Cunyuan Zhao, D. Phillips, 2004 .

QM/MM study of mechanisms for compound I formation in the catalytic cycle of cytochrome P450cam.

Sason Shaik, Walter Thiel, Jingjing Zheng, 2006, Journal of the American Chemical Society.

Recent Advances in Computational Actinoid Chemistry

Dongqi Wang, W. F. Gunsteren, Z. Chai, 2012 .

Chirality of Graphene Oxide–Humic Acid Sandwich Complex Induced by a Twisted, Long-Range-Ordered Nanostructure

Dongqi Wang, B. Wang, T. Lan, 2016 .

A molecular dynamics simulation investigation of the relative stability of the cyclic peptide octreotide and its deprotonated and its (CF3)-Trp substituted analogs in different solvents.

Lorna J. Smith, Dongqi Wang, W. V. van Gunsteren, 2016, Bioorganic & medicinal chemistry.

A benchmark study of DFT methods on the electronic properties of lanthanofullerenes: a case study of Ce@C2v(9)-C82 anion

Dongqi Wang, Z. Chai, Jingyi Wu, 2013 .

Ruthenium based catalysts for olefin hydrosilylation: dichloro(p-cymene)ruthenium and related complexes.

Dongqi Wang, W. Thiel, T. Tuttle, 2009, Dalton transactions.

Structure of the type VI secretion phospholipase effector Tle1 provides insight into its hydrolysis and membrane targeting.

Dongqi Wang, Zengqiang Gao, Yuhui Dong, 2014, Acta Crystallographica Section D: Biological Crystallography.

Competition/Cooperation between Humic Acid and Graphene Oxide in Uranyl Adsorption Implicated by Molecular Dynamics Simulations.

Dongqi Wang, Z. Chai, T. Lan, 2019, Environmental science & technology.

QM/MM study of the second proton transfer in the catalytic cycle of the D251N mutant of cytochrome P450cam.

Dongqi Wang, W. Thiel, Devesh Kumar, 2009, The journal of physical chemistry. B.

Competitive Adsorption of PbII , NiII , and SrII Ions on Graphene Oxides: A Combined Experimental and Theoretical Study.

Dongqi Wang, Shubin Yang, Jiaxing Li, 2015, ChemPlusChem.

Experimental and Theoretical Study of the Extraction of UO22+ by Malonamides in Ionic Liquids

Dongqi Wang, Z. Chai, Xia Yang, 2017 .