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
7604 * 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
1716 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
1683 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
1231 2015 Renormalization of molecular electronic levels at metal-molecule interfaces JB Neaton, MS Hybertsen, SG Louie
Physical review letters 97 (21), 216405, 2006
1015 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
979 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
888 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
769 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
691 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
600 2007 Pairing in dense lithium JB Neaton, NW Ashcroft
Nature 400 (6740), 141-144, 1999
485 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
457 2015 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
435 2014 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
430 2002 Theory of polarization enhancement in epitaxial JB Neaton, KM Rabe
Applied Physics Letters 82 (10), 1586-1588, 2003
425 2003 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
411 2015 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
408 2016 GW 100: Benchmarking G 0 W 0 for Molecular SystemsMJ Van Setten, F Caruso, S Sharifzadeh, X Ren, M Scheffler, F Liu, ...
Journal of chemical theory and computation 11 (12), 5665-5687, 2015
393 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
374 2003 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
367 2017 