| Structures and large NLO responses of new electrides: Li-doped fluorocarbon chain HL Xu, ZR Li, D Wu, BQ Wang, Y Li, FL Gu, Y Aoki Journal of the American Chemical Society 129 (10), 2967-2970, 2007 | 277 | 2007 |
| Quantum Mechanical Design and Structure of the Li@B10H14 Basket with a Remarkably Enhanced Electro-Optical Response S Muhammad, H Xu, Y Liao, Y Kan, Z Su Journal of the American Chemical Society 131 (33), 11833-11840, 2009 | 276 | 2009 |
| Role of excess electrons in nonlinear optical response RL Zhong, HL Xu, ZR Li, ZM Su The journal of physical chemistry letters 6 (4), 612-619, 2015 | 195 | 2015 |
| Quantum chemical design of nonlinear optical materials by sp 2-hybridized carbon nanomaterials: issues and opportunities S Muhammad, HL Xu, RL Zhong, ZM Su, AG Al-Sehemi, A Irfan Journal of Materials Chemistry C 1 (35), 5439-5449, 2013 | 186 | 2013 |
| Large static first and second hyperpolarizabilities dominated by excess electron transition for radical ion pair salts M 2+ TCNQ−(M= Li, Na, K) ZJ Li, FF Wang, ZR Li, HL Xu, XR Huang, D Wu, W Chen, GT Yu, FL Gu, ... Physical Chemistry Chemical Physics 11 (2), 402-408, 2009 | 142 | 2009 |
| The stability and nonlinear optical properties: encapsulation of an excess electron compound LiCN⋯ Li within boron nitride nanotubes RL Zhong, HL Xu, S Muhammad, J Zhang, ZM Su Journal of Materials Chemistry 22 (5), 2196-2202, 2012 | 126 | 2012 |
| A new type of organic–inorganic hybrid NLO-phore with large off-diagonal first hyperpolarizability tensors: a two-dimensional approach S Muhammad, H Xu, Z Su, K Fukuda, R Kishi, Y Shigeta, M Nakano Dalton Transactions 42 (42), 15053-15062, 2013 | 118 | 2013 |
| Lithiation and Li-doped effects of [5] cyclacene on the static first hyperpolarizability HL Xu, ZR Li, D Wu, F Ma, ZJ Li, FL Gu The Journal of Physical Chemistry C 113 (12), 4984-4986, 2009 | 105 | 2009 |
| Quantum chemical study of benzimidazole derivatives to tune the second-order nonlinear optical molecular switching by proton abstraction S Muhammad, H Xu, MRSA Janjua, Z Su, M Nadeem Physical Chemistry Chemical Physics 12 (18), 4791-4799, 2010 | 103 | 2010 |
| First principles study for the key electronic, optical and nonlinear optical properties of novel donor-acceptor chalcones S Muhammad, AG Al-Sehemi, Z Su, H Xu, A Irfan, AR Chaudhry Journal of Molecular Graphics and Modelling 72, 58-69, 2017 | 102 | 2017 |
| Capturing a Synergistic Effect of a Conical Push and an Inward Pull in Fluoro Derivatives of Li@B10H14 Basket: Toward a Higher Vertical Ionization Potential and … S Muhammad, H Xu, Z Su The Journal of Physical Chemistry A 115 (5), 923-931, 2011 | 90 | 2011 |
| The excess electron in a boron nitride nanotube: pyramidal NBO charge distribution and remarkable first hyperpolarizability RL Zhong, HL Xu, SL Sun, YQ Qiu, ZM Su Chemistry–A European Journal 18 (36), 11350-11355, 2012 | 88 | 2012 |
| How the number and location of lithium atoms affect the first hyperpolarizability of graphene YY Hu, SL Sun, S Muhammad, HL Xu, ZM Su The Journal of Physical Chemistry C 114 (46), 19792-19798, 2010 | 76 | 2010 |
| Modulation on charge recombination and light harvesting toward high-performance benzothiadiazole-based sensitizers in dye-sensitized solar cells: a theoretical investigation JZ Zhang, J Zhang, HB Li, Y Wu, HL Xu, M Zhang, Y Geng, ZM Su Journal of Power Sources 267, 300-308, 2014 | 75 | 2014 |
| Boron/nitrogen substitution of the central carbon atoms of the biphenalenyl diradical π dimer: a novel 2e–12c bond and large NLO responses RL Zhong, J Zhang, S Muhammad, YY Hu, HL Xu, ZM Su Chemistry–A European Journal 17 (42), 11773-11779, 2011 | 75 | 2011 |
| Quantum Chemical Research on Structures, Linear and Nonlinear Optical Properties of the Li@n-Acenes Salt (n = 1, 2, 3, and 4) CC Zhang, HL Xu, YY Hu, SL Sun, ZM Su The Journal of Physical Chemistry A 115 (10), 2035-2040, 2011 | 72 | 2011 |
| Lithium Salt Electride with an Excess Electron Pair A Class of Nonlinear Optical Molecules for Extraordinary First Hyperpolarizability F Ma, ZR Li, HL Xu, ZJ Li, ZS Li, Y Aoki, FL Gu The Journal of Physical Chemistry A 112 (45), 11462-11467, 2008 | 69 | 2008 |
| How does hybrid bridging core modification enhance the nonlinear optical properties in donor‐π‐acceptor configuration? A case study of dinitrophenol derivatives S Muhammad, A Irfan, M Shkir, AR Chaudhry, A Kalam, S AlFaify, ... Journal of computational chemistry 36 (2), 118-128, 2015 | 59 | 2015 |
| Widening or lengthening? Enhancing the first hyperpolarizability of tubiform multilithium salts HL Xu, RL Zhong, SL Sun, ZM Su The Journal of Physical Chemistry C 115 (33), 16340-16346, 2011 | 58 | 2011 |
| A designed bithiopheneimide-based conjugated polymer for organic photovoltaic with ultrafast charge transfer at donor/PC71BM interface: theoretical study and characterization SB Li, YA Duan, Y Geng, HB Li, JZ Zhang, HL Xu, M Zhang, ZM Su Physical Chemistry Chemical Physics 16 (47), 25799-25808, 2014 | 55 | 2014 |
