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
7010 * 2003 First-principles study of metal adatom adsorption on graphene KT Chan, JB Neaton, ML Cohen
Physical Review B 77 (23), 235430, 2008
1553 2008 First-principles study of spontaneous polarization in multiferroic JB Neaton, C Ederer, UV Waghmare, NA Spaldin, KM Rabe
Physical Review B 71 (1), 014113, 2005
1515 2005 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
997 2015 Renormalization of molecular electronic levels at metal-molecule interfaces JB Neaton, MS Hybertsen, SG Louie
Physical review letters 97 (21), 216405, 2006
928 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
804 2008 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
669 2009 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
548 2007 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
526 2014 Pairing in dense lithium JB Neaton, NW Ashcroft
Nature 400 (6740), 141-144, 1999
466 1999 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
421 2002 Theory of polarization enhancement in epitaxial JB Neaton, KM Rabe
Applied Physics Letters 82 (10), 1586-1588, 2003
408 2003 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
373 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
371 2003 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
338 2016 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
334 2014 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
325 2015 Simultaneous determination of conductance and thermopower of single molecule junctions JR Widawsky, P Darancet, JB Neaton, L Venkataraman
Nano letters 12 (1), 354-358, 2012
314 2012 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), 084801, 2021
296 2021 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
292 2015 