| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 643 | 2021 |
| Understanding the many-body expansion for large systems. II. Accuracy considerations KU Lao, KY Liu, RM Richard, JM Herbert The Journal of chemical physics 144 (16), 2016 | 82 | 2016 |
| Energy-screened many-body expansion: A practical yet accurate fragmentation method for quantum chemistry KY Liu, JM Herbert Journal of Chemical Theory and Computation 16 (1), 475-487, 2019 | 58 | 2019 |
| Accurate and Efficient ab Initio Calculations for Supramolecular Complexes: Symmetry-Adapted Perturbation Theory with Many-Body Dispersion K Carter-Fenk, KU Lao, KY Liu, JM Herbert The journal of physical chemistry letters 10 (11), 2706-2714, 2019 | 58 | 2019 |
| Understanding the many-body expansion for large systems. III. Critical role of four-body terms, counterpoise corrections, and cutoffs KY Liu, JM Herbert The Journal of chemical physics 147 (16), 2017 | 40 | 2017 |
| Variational formulation of the generalized many-body expansion with self-consistent charge embedding: Simple and correct analytic energy gradient for fragment-based ab initio … J Liu, B Rana, KY Liu, JM Herbert The journal of physical chemistry letters 10 (14), 3877-3886, 2019 | 24 | 2019 |
| A Dinitrosyliron Complex within the Homoleptic Fe(NO)4 Anion: NO as Nitroxyl and Nitrosyl Ligands within a Single Structure ZS Lin, TW Chiou, KY Liu, CC Hsieh, JSK Yu, WF Liaw Inorganic Chemistry 51 (19), 10092-10094, 2012 | 24 | 2012 |
| Self-consistent charge embedding at very low cost, with application to symmetry-adapted perturbation theory KY Liu, K Carter-Fenk, JM Herbert The Journal of Chemical Physics 151 (3), 2019 | 23 | 2019 |
| Accuracy of finite‐difference harmonic frequencies in density functional theory KY Liu, J Liu, JM Herbert Journal of Computational Chemistry 38 (19), 1678-1684, 2017 | 20 | 2017 |
| The formation stability, hydrolytic behavior, mass spectrometry, DFT study, and luminescence properties of trivalent lanthanide complexes of H 2 ODO2A CA Chang, IF Wang, HY Lee, CN Meng, KY Liu, YF Chen, TH Yang, ... Dalton Transactions 41 (48), 14697-14706, 2012 | 11 | 2012 |
| Dissociation kinetics of macrocyclic trivalent lanthanide complexes of 1, 4, 7, 10-tetraazacyclododecane-1, 7-diacetic acid (DO2A) CC Lin, CL Chen, KY Liu, CA Chang Dalton Transactions 40 (23), 6268-6277, 2011 | 8 | 2011 |
| Electronic Structure of Open-Shell Tetrahedral {Fe(NO)2}9 Dinitrosyliron Complexes KY Liu, JSK Yu Inorganic Chemistry 53 (20), 10785-10787, 2014 | 7 | 2014 |
| Supplementary Material for “Self-consistent charge embedding at very low cost, with application to symmetry-adapted perturbation theory” KY Liu, K Carter-Fenk, JM Herbert | | 2019 |
| Electrostatically-embedded fragment method with simple (and correct!) analytic gradient J Herbert, J Liu, KY Liu, B Rana ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
| Novel charge embedding scheme for Extended Symmetry-Adapted Perturbation Theory (XSAPT) KY Liu, KU Lao, J Herbert ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
| Generalized Many-Body Expansion: A Fragment-Based Method for modeling Large Systems KY Liu The Ohio State University, 2019 | | 2019 |
