| Developing paradigms of chemical bonding: adaptive natural density partitioning DY Zubarev, AI Boldyrev Physical Chemistry Chemical Physics 10 (34), 5207-5217, 2008 | 1420 | 2008 |
| Quantum Monte Carlo and related approaches BM Austin, DY Zubarev, WA Lester Jr Chemical reviews 112 (1), 263-288, 2012 | 355 | 2012 |
| A Photoelectron Spectroscopic and Theoretical Study of B16− and B162−: An All-Boron Naphthalene AP Sergeeva, DY Zubarev, HJ Zhai, AI Boldyrev, LS Wang Journal of the American Chemical Society 130 (23), 7244-7246, 2008 | 303 | 2008 |
| Revealing intuitively assessable chemical bonding patterns in organic aromatic molecules via adaptive natural density partitioning. DY Zubarev, AI Boldyrev The Journal of Organic Chemistry 73 (23), 9251-9258, 2008 | 278 | 2008 |
| Comprehensive analysis of chemical bonding in boron clusters DY Zubarev, AI Boldyrev Journal of computational chemistry 28 (1), 251-268, 2007 | 268 | 2007 |
| Aromaticity and antiaromaticity in transition-metal systems DY Zubarev, BB Averkiev, HJ Zhai, LS Wang, AI Boldyrev Physical Chemistry Chemical Physics 10 (2), 257-267, 2008 | 226 | 2008 |
| Sn122-: Stannaspherene LF Cui, X Huang, LM Wang, DY Zubarev, AI Boldyrev, J Li, LS Wang Journal of the American Chemical Society 128 (26), 8390-8391, 2006 | 205 | 2006 |
| Global minimum structure searches via particle swarm optimization ST Call, DY Zubarev, AI Boldyrev Journal of computational chemistry 28 (7), 1177-1186, 2007 | 204 | 2007 |
| Carbon Avoids Hypercoordination in CB6−, CB62−, and C2B5− Planar Carbon−Boron Clusters BB Averkiev, DY Zubarev, LM Wang, W Huang, LS Wang, AI Boldyrev Journal of the American Chemical Society 130 (29), 9248-9250, 2008 | 175 | 2008 |
| δ Aromaticity in [Ta3O3]− HJ Zhai, BB Averkiev, DY Zubarev, LS Wang, AI Boldyrev Angewandte Chemie 119 (23), 4355-4358, 2007 | 167 | 2007 |
| Complex chemical reaction networks from heuristics-aided quantum chemistry D Rappoport, CJ Galvin, DY Zubarev, A Aspuru-Guzik Journal of chemical theory and computation 10 (3), 897-907, 2014 | 153 | 2014 |
| Deciphering chemical bonding in golden cages DY Zubarev, AI Boldyrev The Journal of Physical Chemistry A 113 (5), 866-868, 2009 | 150 | 2009 |
| Gold apes hydrogen. The structure and bonding in the planar B7Au2-and B7Au2 clusters HJ Zhai, LS Wang, DY Zubarev, AI Boldyrev The Journal of Physical Chemistry A 110 (5), 1689-1693, 2006 | 148 | 2006 |
| Combinatorial polyacrylamide hydrogels for preventing biofouling on implantable biosensors D Chan, JC Chien, E Axpe, L Blankemeier, SW Baker, S Swaminathan, ... Advanced Materials 34 (24), 2109764, 2022 | 117 | 2022 |
| Uncertainty of Prebiotic Scenarios: The Case of the Non-Enzymatic Reverse Tricarboxylic Acid Cycle D Zubarev, D Rappoport, A Aspuru-Guzik Scientific Reports 5, 8009, 2015 | 64 | 2015 |
| Chiral sugars drive enantioenrichment in prebiotic amino acid synthesis AJ Wagner, DY Zubarev, A Aspuru-Guzik, DG Blackmond ACS Central Science 3 (4), 322-328, 2017 | 61 | 2017 |
| Pathways to soot oxidation: reaction of OH with phenanthrene radicals DE Edwards, DY Zubarev, WA Lester Jr, M Frenklach The Journal of Physical Chemistry A 118 (37), 8606-8613, 2014 | 61 | 2014 |
| On the Chemical Bonding of Gold in Auro-Boron Oxide Clusters AunBO- (n = 1−3) DY Zubarev, AI Boldyrev, J Li, HJ Zhai, LS Wang The Journal of Physical Chemistry A 111 (9), 1648-1658, 2007 | 52 | 2007 |
| Quantum-centric supercomputing for materials science: A perspective on challenges and future directions Y Alexeev, M Amsler, MA Barroca, S Bassini, T Battelle, D Camps, ... Future Generation Computer Systems 160, 666-710, 2024 | 47 | 2024 |
| Thermal decomposition of pentacene oxyradicals X You, DY Zubarev, WA Lester Jr, M Frenklach The Journal of Physical Chemistry A 115 (49), 14184-14190, 2011 | 43 | 2011 |
Hua-Jin ZhaiInstitute of Molecular Science, Shanxi University, Taiyuan 030006, ChinaVerified email at sxu.edu.cn