| Development and benchmarking of open force field v1. 0.0—the parsley small-molecule force field Y Qiu, DGA Smith, S Boothroyd, H Jang, DF Hahn, J Wagner, CC Bannan, ... Journal of chemical theory and computation 17 (10), 6262-6280, 2021 | 118 | 2021 |
| Systematic optimization of water models using liquid/vapor surface tension data Y Qiu, PS Nerenberg, T Head-Gordon, LP Wang The Journal of Physical Chemistry B 123 (32), 7061-7073, 2019 | 43 | 2019 |
| Driving torsion scans with wavefront propagation Y Qiu, DGA Smith, CD Stern, M Feng, H Jang, LP Wang The Journal of chemical physics 152 (24), 2020 | 37 | 2020 |
| Bond-Order Time Series Analysis for Detecting Reaction Events in Ab Initio Molecular Dynamics Simulations M Hutchings, J Liu, Y Qiu, C Song, LP Wang Journal of chemical theory and computation 16 (3), 1606-1617, 2020 | 17 | 2020 |
| Polarizable molecular simulations reveal how silicon-containing functional groups govern the desalination mechanism in nanoporous graphene Y Qiu, BR Schwegler, LP Wang Journal of Chemical Theory and Computation 14 (8), 4279-4290, 2018 | 11 | 2018 |
| Complex microstructures of ABC triblock copolymer thin films directed by polymer brushes based on self-consistent field theory Z Jiang, C Xu, YD Qiu, X Wang, D Zhou, G Xue Nanoscale Research Letters 9, 1-11, 2014 | 10 | 2014 |
| Hetero-structure of ABC triblock copolymer thin film on polymer-coated substrate R Wang, S Zhang, Y Qiu Polymer 52 (2), 586-592, 2011 | 8 | 2011 |
| Quantum chemical studies of redox properties and conformational changes of a four-center iron CO 2 reduction electrocatalyst H Jang, Y Qiu, ME Hutchings, M Nguyen, LA Berben, LP Wang Chemical science 9 (10), 2645-2654, 2018 | 7 | 2018 |
| Linkage between proximal and distal movements of P450cam induced by putidaredoxin SH Liou, SW Chuo, Y Qiu, LP Wang, DB Goodin Biochemistry 59 (21), 2012-2021, 2020 | 5 | 2020 |
| openforcefield/openforcefields: Version 1.2. 0" Parsley H Jang, J Maat, Y Qiu, DG Smith, S Boothroyd, J Wagner, CC Bannan, ... Update, June, 2020 | 5 | 2020 |
| openforcefield/openforcefields: Version 1.2. 0 “Parsley” update H Jang, J Maat, Y Qiu, DG Smith, S Boothroyd, J Wagner, CC Bannan, ... Zenodo.[Google Scholar], 2020 | 5 | 2020 |
| openforce-field/openforcefields: Version 1.0. 0 “Parsley” Y Qiu, DGA Smith, S Boothroyd, J Wagner, CC Bannan, T Gokey, H Jang, ... Zenodo, 2019 | 4 | 2019 |
| σ Bond activation through tunneling: formation of the boron hydride cations BH n+(n= 2, 4, 6) Y Qiu, CH Wu, HF Schaefer III, WD Allen, J Agarwal Physical Chemistry Chemical Physics 18 (5), 4063-4070, 2016 | 4 | 2016 |
| Pathways for the OH + Cl2 → HOCl + Cl and HOCl + Cl → HCl + ClO Reactions H Wang, Y Qiu, G Czakó, HF Schaefer III The Journal of Physical Chemistry A 119 (28), 7802-7809, 2015 | 4 | 2015 |
| BeCH2: The Simplest Metal Carbene. High Levels of Theory Y Qiu, AY Sokolov, Y Yamaguchi, HF Schaefer III The Journal of Physical Chemistry A 117 (38), 9266-9273, 2013 | 4 | 2013 |
| Pathways for the OH + Br2 → HOBr + Br and HOBr + Br → HBr + BrO Reactions H Wang, Y Qiu, HF Schaefer III The Journal of Physical Chemistry A 120 (5), 805-816, 2016 | 2 | 2016 |
| Pushing the ab initio limits for the accurate characterization of small molecular systems Y Qiu University of Georgia, 2015 | 2 | 2015 |
| Systematic optimization of atomistic water models for molecular simulation using liquid/vapor surface tension data LP Wang, Y Qiu, T Head-Gordon, P Nerenberg Bulletin of the American Physical Society 65, 2020 | | 2020 |
| Membrane desalination through silicon-passivated nanoporous graphene: A polarizable study Y Qiu, LP Wang ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 255, 2018 | | 2018 |
| Revealing the pathway of CO2 reduction in a multicenter iron carbonyl catalyst using an ab initio nanoreactor LP Wang, M Hutchings, Y Qiu ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 253, 2017 | | 2017 |
