| Epitaxial BiFeO3 multiferroic thin film heterostructures J Wang, JB Neaton, H Zheng, V Nagarajan, SB Ogale, B Liu, D Viehland, ... science 299 (5613), 1719-1722, 2003 | 7493* | 2003 |
| First-principles study of spontaneous polarization in multiferroic JB Neaton, C Ederer, UV Waghmare, NA Spaldin, KM Rabe Physical Review B—Condensed Matter and Materials Physics 71 (1), 014113, 2005 | 1675 | 2005 |
| First-principles study of metal adatom adsorption on graphene KT Chan, JB Neaton, ML Cohen Physical Review B—Condensed Matter and Materials Physics 77 (23), 235430, 2008 | 1663 | 2008 |
| Cooperative insertion of CO2 in diamine-appended metal-organic frameworks TM McDonald, JA Mason, X Kong, ED Bloch, D Gygi, A Dani, V Crocella, ... Nature 519 (7543), 303-308, 2015 | 1199 | 2015 |
| Renormalization of molecular electronic levels at metal-molecule interfaces JB Neaton, MS Hybertsen, SG Louie Physical review letters 97 (21), 216405, 2006 | 1004 | 2006 |
| Synthesis, characterization, and theory of [9]-,[12]-, and [18] cycloparaphenylene: carbon nanohoop structures R Jasti, J Bhattacharjee, JB Neaton, CR Bertozzi Journal of the American Chemical Society 130 (52), 17646-17647, 2008 | 945 | 2008 |
| 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 | 761 | 2021 |
| Mechanically controlled binary conductance switching of a single-molecule junction SY Quek, M Kamenetska, ML Steigerwald, HJ Choi, SG Louie, ... Nature nanotechnology 4 (4), 230-234, 2009 | 744 | 2009 |
| Elastic Properties of Chemical-Vapor-Deposited Monolayer MoS2, WS2, and Their Bilayer Heterostructures K Liu, Q Yan, M Chen, W Fan, Y Sun, J Suh, D Fu, S Lee, J Zhou, ... Nano letters 14 (9), 5097-5103, 2014 | 661 | 2014 |
| Amine− gold linked single-molecule circuits: experiment and theory SY Quek, L Venkataraman, HJ Choi, SG Louie, MS Hybertsen, JB Neaton Nano Letters 7 (11), 3477-3482, 2007 | 592 | 2007 |
| Pairing in dense lithium JB Neaton, NW Ashcroft Nature 400 (6740), 141-144, 1999 | 482 | 1999 |
| Single-molecule diodes with high rectification ratios through environmental control B Capozzi, J Xia, O Adak, EJ Dell, ZF Liu, JC Taylor, JB Neaton, ... Nature nanotechnology 10 (6), 522-527, 2015 | 440 | 2015 |
| First-principles study of the structure and lattice dielectric response of CaCu 3 Ti 4 O 12 L He, JB Neaton, MH Cohen, D Vanderbilt, CC Homes Physical Review B 65 (21), 214112, 2002 | 426 | 2002 |
| Theory of polarization enhancement in epitaxial superlattices JB Neaton, KM Rabe Applied Physics Letters 82 (10), 1586-1588, 2003 | 420 | 2003 |
| Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M 2 (dobdc)(M= Mg, Mn, Fe, Co, Ni, Cu, Zn) WL Queen, MR Hudson, ED Bloch, JA Mason, MI Gonzalez, JS Lee, ... Chemical Science 5 (12), 4569-4581, 2014 | 415 | 2014 |
| Facet-dependent photovoltaic efficiency variations in single grains of hybrid halide perovskite SY Leblebici, L Leppert, Y Li, SE Reyes-Lillo, S Wickenburg, E Wong, ... Nature Energy 1 (8), 1-7, 2016 | 400 | 2016 |
| Theory and computation of hot carriers generated by surface plasmon polaritons in noble metals M Bernardi, J Mustafa, JB Neaton, SG Louie Nature communications 6 (1), 7044, 2015 | 400 | 2015 |
| Extrinsic models for the dielectric response of MH Cohen, JB Neaton, L He, D Vanderbilt Journal of Applied physics 94 (5), 3299-3306, 2003 | 372 | 2003 |
| GW100: Benchmarking G0W0 for Molecular Systems MJ Van Setten, F Caruso, S Sharifzadeh, X Ren, M Scheffler, F Liu, ... Journal of chemical theory and computation 11 (12), 5665-5687, 2015 | 369 | 2015 |
| Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows K Mathew, JH Montoya, A Faghaninia, S Dwarakanath, M Aykol, H Tang, ... Computational Materials Science 139, 140-152, 2017 | 339 | 2017 |
