Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability Journal of Chemical Theory and Computation, 2017 | 1173 | 2017 |
Recent developments in the PySCF program package Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ... Journal of Chemical Physics 153, 024109, 2020 | 608 | 2020 |
Photo-induced water–oil separation based on switchable superhydrophobicity–superhydrophilicity and underwater superoleophobicity of the aligned ZnO nanorod array-coated mesh films D Tian, X Zhang, Y Tian, Y Wu, X Wang, J Zhai, L Jiang Journal of Materials Chemistry 22 (37), 19652-19657, 2012 | 378 | 2012 |
Micro/nanoscale hierarchical structured ZnO mesh film for separation of water and oil D Tian, X Zhang, X Wang, J Zhai, L Jiang Physical Chemistry Chemical Physics 13 (32), 14606-14610, 2011 | 216 | 2011 |
Electrolyte Chemistry Enables Simultaneous Stabilization of Potassium Metal and Alloying Anode for Potassium‐Ion Batteries H Wang, D Yu, X Wang, Z Niu, M Chen, L Cheng, W Zhou, L Guo Angewandte Chemie International Edition, 2019 | 176 | 2019 |
Excitons in solids from periodic equation-of-motion coupled-cluster theory X Wang, TC Berkelbach Journal of Chemical Theory and Computation, 2020 | 65 | 2020 |
Why does Togni’s reagent I exist in the high-energy hypervalent iodine form? Re-evaluation of benziodoxole based hypervalent iodine reagents TY Sun, X Wang, H Geng, Y Xie, YD Wu, X Zhang, HF Schaefer Chemical Communication, 2016 | 61 | 2016 |
Functionalized gold nanoparticles as nanosensor for sensitive and selective detection of silver ions and silver nanoparticles by surface-enhanced Raman scattering E Tan, P Yin, X Lang, X Wang, T You, L Guo Analyst 137 (17), 3925-3928, 2012 | 59 | 2012 |
A Twist of the Twist Mechanism, 2-Iodoxybenzoic Acid (IBX)-Mediated Oxidation of Alcohol Revisited: Theory and Experiment H Jiang, TY Sun, X Wang, Y Xie, X Zhang, YD Wu, HF Schaefer Organic Letters, 2017 | 44 | 2017 |
Renewable-lawsone-based sustainable and high-voltage aqueous flow battery P Hu, H Lan, X Wang, Y Yang, X Liu, H Wang, L Guo Energy Storage Materials, 2019 | 33 | 2019 |
Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure C Peng, CA Lewis, X Wang, MC Clement, K Pierce, V Rishi, F Pavošević, ... Journal of Chemical Physics 153 (4), 044120, 2020 | 30 | 2020 |
Absorption Spectra of Solids from Periodic Equation-of-Motion Coupled-Cluster Theory X Wang, TC Berkelbach Journal of Chemical Theory and Computation 17 (10), 6387, 2021 | 15 | 2021 |
Efficient Evaluation of Exact Exchange for Periodic Systems via Concentric Atomic Density Fitting X Wang, CA Lewis, EF Valeev Journal of Chemical Physics 153, 124116, 2020 | 15 | 2020 |
Spin-Adapted Formulation and Implementation of Density Cumulant Functional Theory with Density-Fitting Approximation: Application to Transition Metal Compounds X Wang, AY Sokolov, JM Turney, HF Schaefer Journal of Chemical Theory and Computation, 2016 | 14 | 2016 |
Revisiting the Effect of f-Functions in Predicting the Right Reaction Mechanism for Hypervalent Iodine Reagents TY Sun, K Chen, H Zhou, T You, P Yin, X Wang Journal of Computational Chemistry 42, 470, 2021 | 12 | 2021 |
Twisted Triplet Ethylene: Anharmonic Frequencies and Spectroscopic Parameters for C2H4, C2D4, and 13C2H4 X Wang, WE Turner, J Agarwal, HF Schaefer III The Journal of Physical Chemistry A 118 (35), 7560-7567, 2014 | 12 | 2014 |
Interfacial electric fields catalyze Ullmann coupling reactions on gold surfaces I Stone, R Starr, N Hoffmann, X Wang, A Evans, C Nuckolls, T Lambert, ... Chemical Science 13, 10798, 2022 | 8 | 2022 |
Radicals derived from acetaldehyde and vinyl alcohol ML Estep, WJ Morgan, AT Winkles, AS Abbott, N Villegas-Escobar, ... Physical Chemistry Chemical Physics 19 (40), 27275-27287, 2017 | 7 | 2017 |
Linear Free Energy Relationships in Electrostatic Catalysis NM Hoffmann, X Wang, TC Berkelbach ACS Catalysis 12, 8237–8241, 2022 | 5 | 2022 |
Robust Pipek-Mezey Orbital Localization in Periodic Solids MC Clement, X Wang, EF Valeev Journal of Chemical Theory and Computation 17 (12), 7406–7415, 2021 | 5 | 2021 |