| Efficient Evaluation of Electrostatic Potential with Computerized Optimized Code J Zhang, T Lu Physical Chemistry Chemical Physics 23 (36), 20323-20328, 2021 | 1220 | 2021 |
| ABCluster: the artificial bee colony algorithm for cluster global optimization J Zhang, M Dolg Physical Chemistry Chemical Physics 17 (37), 24173-24181, 2015 | 607 | 2015 |
| Global optimization of clusters of rigid molecules using the artificial bee colony algorithm J Zhang, M Dolg Physical Chemistry Chemical Physics 18 (4), 3003-3010, 2016 | 413 | 2016 |
| libreta: Computerized Optimization and Code Synthesis for Electron Repulsion Integral Evaluation J Zhang Journal of Chemical Theory and Computation 14 (2), 572-587, 2018 | 114 | 2018 |
| Understanding Lanthanoid(III) Hydration Structure and Kinetics by Insights from Energies and Wave functions J Zhang, N Heinz, M Dolg Inorganic chemistry 53 (14), 7700-7708, 2014 | 112 | 2014 |
| Mechanistic Variants in Gas-Phase Metal-Oxide Mediated Activation of Methane at Ambient Conditions J Li, S Zhou, J Zhang, M Schlangen, T Weiske, D Usharani, S Shaik, ... Journal of the American Chemical Society 138 (35), 11368-11377, 2016 | 103 | 2016 |
| Electronic Origins of the Variable Efficiency of Room-Temperature Methane Activation by Homo- and Heteronuclear Cluster Oxide Cations [XYO2]+ (X, Y = Al, Si, Mg): Competition … J Li, S Zhou, J Zhang, M Schlangen, T Weiske, D Usharani, S Shaik, ... Journal of the American Chemical Society 138 (25), 7973-7981, 2016 | 99 | 2016 |
| General Protocol for the Accurate Prediction of Molecular 13C/1H NMR Chemical Shifts via Machine Learning Augmented DFT P Gao, J Zhang, Q Peng, J Zhang, VA Glezakou Journal of Chemical Information and Modeling 60 (8), 3746-3754, 2020 | 78 | 2020 |
| Global optimization of chemical cluster structures: Methods, applications, and challenges J Zhang, VA Glezakou International Journal of Quantum Chemistry 121 (7), e26553, 2020 | 66 | 2020 |
| NWPEsSe: an adaptive-learning global optimization algorithm for nanosized cluster systems J Zhang, VA Glezakou, R Rousseau, MT Nguyen Journal of Chemical Theory and Computation 16 (6), 3947-3958, 2020 | 65 | 2020 |
| Accurate quantum chemical modelling of the separation of Eu 3+ from Am 3+/Cm 3+ by liquid–liquid extraction with Cyanex272 X Cao, J Zhang, D Weissmann, M Dolg, X Chen Physical Chemistry Chemical Physics 17 (32), 20605-20616, 2015 | 46 | 2015 |
| Actinoid(III) Hydration - First Principle Gibbs Energies of Hydration Using High Level Correlation Methods N Heinz, J Zhang, M Dolg Journal of Chemical Theory and Computation 10 (12), 5593-5598, 2014 | 39 | 2014 |
| Third-order incremental dual-basis set zero-buffer approach: An accurate and efficient way to obtain ccsd and ccsd (t) energies J Zhang, M Dolg Journal of Chemical Theory and Computation 9 (7), 2992-3003, 2013 | 38 | 2013 |
| Influence of Ag metal dispersion on the thermal conversion of ethanol to butadiene over Ag-ZrO2/SiO2 catalysts SA Akhade, A Winkelman, VL Dagle, L Kovarik, SF Yuk, MS Lee, J Zhang, ... Journal of catalysis 386, 30-38, 2020 | 34 | 2020 |
| Chemical transformations of captured CO₂ into cyclic and polymeric carbonates J Kothandaraman, J Zhang, VA Glezakou, MT Mockb, DJ Heldebranta Journal of CO₂ Utilization 32, 196-201, 2019 | 31 | 2019 |
| Selective Catalytic Reduction of NO x with NH3 over Cu/SSZ-13: Elucidating Dynamics of Cu Active Sites with In Situ UV–Vis Spectroscopy and DFT Calculations Y Zhang, J Zhang, H Wang, W Yang, C Wang, Y Peng, J Chen, J Li, F Gao The Journal of Physical Chemistry C 126 (20), 8720-8733, 2022 | 29 | 2022 |
| Structures and energetics of hydrated deprotonated cis-pinonic acid anion clusters and their atmospheric relevance GL Hou, J Zhang, M Valiev, XB Wang Physical Chemistry Chemical Physics 19 (16), 10676-10684, 2017 | 27 | 2017 |
| Dispersion Interaction Stabilizes Sterically Hindered Double Fullerenes J Zhang, M Dolg Chemistry: A European Journal 20 (43), 13909-13912, 2014 | 27 | 2014 |
| Density Functional Studies of Coenzyme NADPH and Its Oxidized Form NADP+: Structures, UV–Vis Spectra, and the Oxidation Mechanism of NADPH X Cao, L Wu, J Zhang, M Dolg Journal of computational chemistry 41 (4), 305-316, 2020 | 26 | 2020 |
| 1,6-Naphthodipyrrolidone-based donor–acceptor polymers with low bandgap H Zhang, S Ying, B Tieke, J Zhang, W Yang Polymer 60, 215-220, 2015 | 23 | 2015 |
Michael DolgTheoretical Chemistry, Beijing Normal University/University of CologneVerified email at uni-koeln.de