| Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory E Kraka, W Zou, Y Tao Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (5), e1480, 2020 | 174 | 2020 |
| B–H··· π interaction: A new type of nonclassical hydrogen bonding X Zhang, H Dai, H Yan, W Zou, D Cremer Journal of the American Chemical Society 138 (13), 4334-4337, 2016 | 157 | 2016 |
| C2 in a Box: Determining Its Intrinsic Bond Strength for the X1Σg+ Ground State W Zou, D Cremer Chemistry–A European Journal 22 (12), 4087-4099, 2016 | 148 | 2016 |
| Relating normal vibrational modes to local vibrational modes with the help of an adiabatic connection scheme W Zou, R Kalescky, E Kraka, D Cremer The journal of chemical physics 137 (8), 2012 | 148 | 2012 |
| BDF: A relativistic electronic structure program package Y Zhang, B Suo, Z Wang, N Zhang, Z Li, Y Lei, W Zou, J Gao, D Peng, ... The Journal of Chemical Physics 152 (6), 2020 | 136 | 2020 |
| Time-dependent four-component relativistic density-functional theory for excitation energies. II. The exchange-correlation kernel J Gao, W Zou, W Liu, Y Xiao, D Peng, B Song, C Liu The Journal of chemical physics 123 (5), 2005 | 127 | 2005 |
| Local vibrational modes of the water dimer–Comparison of theory and experiment R Kalescky, W Zou, E Kraka, D Cremer Chemical Physics Letters 554, 243-247, 2012 | 120 | 2012 |
| Different ways of hydrogen bonding in water-why does warm water freeze faster than cold water? Y Tao, W Zou, J Jia, W Li, D Cremer Journal of chemical theory and computation 13 (1), 55-76, 2017 | 117 | 2017 |
| On the covalent character of rare gas bonding interactions: A new kind of weak interaction W Zou, D Nori-Shargh, JE Boggs The Journal of Physical Chemistry A 117 (1), 207-212, 2013 | 115 | 2013 |
| Wiley Interdiscip D Cremer, W Zou, M Filatov Rev.: Comput. Mol. Sci 1 (4), 509-530, 2011 | 107 | 2011 |
| Development and application of the analytical energy gradient for the normalized elimination of the small component method W Zou, M Filatov, D Cremer The Journal of chemical physics 134 (24), 2011 | 82 | 2011 |
| Time-dependent quasirelativistic density-functional theory based on the zeroth-order regular approximation D Peng, W Zou, W Liu The Journal of chemical physics 123 (14), 2005 | 77 | 2005 |
| Quantitative assessment of the multiplicity of carbon–halogen bonds: carbenium and halonium ions with F, Cl, Br, and I R Kalescky, W Zou, E Kraka, D Cremer The Journal of Physical Chemistry A 118 (10), 1948-1963, 2014 | 76 | 2014 |
| Strengthening of hydrogen bonding with the push-pull effect Y Tao, W Zou, E Kraka Chemical Physics Letters 685, 251-258, 2017 | 71 | 2017 |
| Spin-orbit coupling calculations with the two-component normalized elimination of the small component method M Filatov, W Zou, D Cremer The Journal of Chemical Physics 139 (1), 2013 | 68 | 2013 |
| Dirac‐exact relativistic methods: the normalized elimination of the small component method D Cremer, W Zou, M Filatov Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (5), 436-467, 2014 | 60 | 2014 |
| Properties of local vibrational modes: the infrared intensity W Zou, D Cremer Thom H. Dunning, Jr. A Festschrift from Theoretical Chemistry Accounts, 149-163, 2015 | 58 | 2015 |
| Development, implementation, and application of an analytic second derivative formalism for the normalized elimination of the small component method W Zou, M Filatov, D Cremer Journal of Chemical Theory and Computation 8 (8), 2617-2629, 2012 | 56 | 2012 |
| An improved algorithm for the normalized elimination of the small-component method W Zou, M Filatov, D Cremer Theoretical Chemistry Accounts 130 (4), 633-644, 2011 | 54 | 2011 |
| Analytic calculation of isotropic hyperfine structure constants using the normalized elimination of the small component formalism M Filatov, W Zou, D Cremer The Journal of Physical Chemistry A 116 (13), 3481-3486, 2012 | 50 | 2012 |
