Probing the chemistry of molecular heterojunctions using thermoelectricity K Baheti, JA Malen, P Doak, P Reddy, SY Jang, TD Tilley, A Majumdar, ...
Nano letters 8 (2), 715-719, 2008
350 2008 Identifying the length dependence of orbital alignment and contact coupling in molecular heterojunctions JA Malen, P Doak, K Baheti, TD Tilley, RA Segalman, A Majumdar
Nano letters 9 (3), 1164-1169, 2009
292 2009 QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo PRC Kent, A Annaberdiyev, A Benali, MC Bennett, EJ Landinez Borda, ...
The Journal of chemical physics 152 (17), 2020
141 2020 The nature of transport variations in molecular heterojunction electronics JA Malen, P Doak, K Baheti, TD Tilley, A Majumdar, RA Segalman
Nano letters 9 (10), 3406-3412, 2009
130 2009 Voltage tuning of vibrational mode energies in single-molecule junctions Y Li, P Doak, L Kronik, JB Neaton, D Natelson
Proceedings of the National Academy of Sciences 111 (4), 1282-1287, 2014
74 2014 Quantitative molecular orbital energies within a G0 W0 approximation S Sharifzadeh, I Tamblyn, P Doak, PT Darancet, JB Neaton
The European Physical Journal B 85, 1-5, 2012
72 2012 Using molecular design to control the performance of hydrogen-producing polymer-brush-modified photocathodes D Cedeno, A Krawicz, P Doak, M Yu, JB Neaton, GF Moore
The Journal of Physical Chemistry Letters 5 (18), 3222-3226, 2014
71 2014 Interplay of bias-driven charging and the vibrational Stark effect in molecular junctions Y Li, P Zolotavin, P Doak, L Kronik, JB Neaton, D Natelson
Nano letters 16 (2), 1104-1109, 2016
52 2016 Theory of covalent adsorbate frontier orbital energies on functionalized light-absorbing semiconductor surfaces M Yu, P Doak, I Tamblyn, JB Neaton
The Journal of Physical Chemistry Letters 4 (10), 1701-1706, 2013
41 2013 A Microfluidics and Agent-Based Modeling Framework for Investigating Spatial Organization in Bacterial Colonies: The Case of Pseudomonas Aeruginosa and H1 … JL Wilmoth, PW Doak, A Timm, M Halsted, JD Anderson, M Ginovart, ...
Frontiers in microbiology 9, 33, 2018
32 2018 Anharmonic stabilization of ferrielectricity in N Sivadas, P Doak, P Ganesh
Physical Review Research 4 (1), 013094, 2022
13 2022 Thermodynamic control of two-dimensional molecular ionic nanostructures on metal surfaces S Jeon, PW Doak, BG Sumpter, P Ganesh, P Maksymovych
Acs Nano 10 (8), 7821-7829, 2016
9 2016 Adsorption and stability of π-bonded ethylene on GaP (110) MM Ugeda, M Yu, AJ Bradley, P Doak, W Liu, GF Moore, ID Sharp, ...
The Journal of Physical Chemistry C 117 (49), 26091-26096, 2013
8 2013 Accelerating DCA++ (dynamical cluster approximation) scientific application on the summit supercomputer G Balduzzi, A Chatterjee, YW Li, PW Doak, U Haehner, EF D'Azevedo, ...
2019 28th International Conference on Parallel Architectures and Compilation …, 2019
7 2019 DCA++ project: Sustainable and scalable development of a high-performance research code UR Hähner, G Balduzzi, PW Doak, TA Maier, R Solcà, TC Schulthess
Journal of Physics: Conference Series 1290 (1), 012017, 2019
6 2019 Software engineering to sustain a high-performance computing scientific application: QMCPACK WF Godoy, SE Hahn, MM Walsh, PW Fackler, JT Krogel, PW Doak, ...
arXiv preprint arXiv:2307.11502, 2023
5 2023 A high-performance design for hierarchical parallelism in the QMCPACK Monte Carlo code Y Luo, P Doak, P Kent
2022 IEEE/ACM International Workshop on Hierarchical Parallelism for …, 2022
4 2022 Covalent Functionalization of GaP (110) Surfaces via a Staudinger-Type Reaction with Perfluorophenyl Azide M M. Ugeda, AJ Bradley, L Rodrigo, M Yu, W Liu, P Doak, A Riss, ...
The Journal of Physical Chemistry C 120 (46), 26448-26452, 2016
4 2016 Spin-singlet topological superconductivity in the attractive Rashba-Hubbard model P Doak, G Balduzzi, P Laurell, E Dagotto, TA Maier
Physical Review B 107 (22), 224501, 2023
2 2023 Machine-learning accelerated studies of materials with high performance and edge computing YW Li, PW Doak, G Balduzzi, W Elwasif, EF D’Azevedo, TA Maier
Smoky Mountains Computational Sciences and Engineering Conference, 190-205, 2021
2 2021 