| Adsorption kinetics, isotherms and mechanisms of Cd (II), Pb (II), Co (II) and Ni (II) by a modified magnetic polyacrylamide microcomposite adsorbent F Zhao, WZ Tang, D Zhao, Y Meng, D Yin, M Sillanpää Journal of Water Process Engineering 4, 47-57, 2014 | 105 | 2014 |
| Information‐theoretic approach in density functional theory and its recent applications to chemical problems C Rong, B Wang, D Zhao, S Liu Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (4), e1461, 2020 | 94 | 2020 |
| LSQC: Low scaling quantum chemistry program W Li, C Chen, D Zhao, S Li International Journal of Quantum Chemistry 115 (10), 641-646, 2015 | 67 | 2015 |
| Estimation of pKa values for carboxylic acids, alcohols, phenols and amines using changes in the relative Gibbs free energy Y Zeng, X Chen, D Zhao, H Li, Y Zhang, X Xiao Fluid Phase Equilibria 313, 148-155, 2012 | 49 | 2012 |
| Homogeneous molecular systems are positively cooperative, but charged molecular systems are negatively cooperative C Rong, D Zhao, T Zhou, S Liu, D Yu, S Liu The Journal of Physical Chemistry Letters 10 (8), 1716-1721, 2019 | 46 | 2019 |
| Toward understanding the isomeric stability of fullerenes with density functional theory and the information-theoretic approach D Zhao, S Liu, C Rong, A Zhong, S Liu ACS omega 3 (12), 17986-17990, 2018 | 44 | 2018 |
| Quantification and origin of cooperativity: insights from density functional reactivity theory C Rong, D Zhao, D Yu, S Liu Physical Chemistry Chemical Physics 20 (26), 17990-17998, 2018 | 44 | 2018 |
| In Situ Imaging Facet-Induced Spatial Heterogeneity of Electrocatalytic Reaction Activity at the Subparticle Level via Electrochemiluminescence Microscopy Y Chen, D Zhao, J Fu, X Gou, D Jiang, H Dong, JJ Zhu Analytical Chemistry 91 (10), 6829-6835, 2019 | 37 | 2019 |
| A comparative study for the removal of methylene blue dye by N and S modified TiO2 adsorbents S Jafari, F Zhao, D Zhao, M Lahtinen, A Bhatnagar, M Sillanpää Journal of Molecular Liquids 207, 90-98, 2015 | 37 | 2015 |
| On the origin and nature of internal methyl rotation barriers: An information-theoretic approach study K Wang, X He, C Rong, A Zhong, S Liu, D Zhao Theoretical Chemistry Accounts 141 (11), 68, 2022 | 35 | 2022 |
| Terahertz spectra of DNA nucleobase crystals: A joint experimental and computational study F Wang, D Zhao, H Dong, L Jiang, Y Liu, S Li Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 179, 255-260, 2017 | 35 | 2017 |
| Origin of the cis-effect: A density functional theory study of doubly substituted ethylenes DB ZHAO, CY RONG, S Jenkins, DL YIN, SB LIU Acta Physico-Chimica Sinica 29 (1), 43-54, 2013 | 32 | 2013 |
| Accurate prediction of NMR chemical shifts in macromolecular and condensed-phase systems with the generalized energy-based fragmentation method D Zhao, R Song, W Li, J Ma, H Dong, S Li Journal of Chemical Theory and Computation 13 (11), 5231-5239, 2017 | 30 | 2017 |
| Quantifications and applications of relative fisher information in density functional theory B Wang, D Zhao, T Lu, S Liu, C Rong The Journal of Physical Chemistry A 125 (17), 3802-3811, 2021 | 28 | 2021 |
| On the negative cooperativity of argon clusters containing one lithium cation or fluorine anion T Zhou, S Liu, D Yu, D Zhao, C Rong, S Liu Chemical Physics Letters 716, 192-198, 2019 | 27 | 2019 |
| An on-the-fly approach to construct generalized energy-based fragmentation machine learning force fields of complex systems Z Cheng, D Zhao, J Ma, W Li, S Li The Journal of Physical Chemistry A 124 (24), 5007-5014, 2020 | 26 | 2020 |
| Multireference second order perturbation theory with a simplified treatment of dynamical correlation E Xu, D Zhao, S Li Journal of chemical theory and computation 11 (10), 4634-4643, 2015 | 25 | 2015 |
| Using Pauli energy to appraise the quality of approximate semilocal non-interacting kinetic energy density functionals S Liu, D Zhao, C Rong, T Lu, S Liu The Journal of Chemical Physics 150 (20), 2019 | 24 | 2019 |
| Development and applications of the density-based theory of chemical reactivity C Rong, D Zhao, X He, S Liu The Journal of Physical Chemistry Letters 13 (48), 11191-11200, 2022 | 23 | 2022 |
| Accurate and efficient prediction of NMR parameters of condensed-phase systems with the generalized energy-based fragmentation method D Zhao, X Shen, Z Cheng, W Li, H Dong, S Li Journal of Chemical Theory and Computation 16 (5), 2995-3005, 2020 | 21 | 2020 |
