| Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients MC Payne, MP Teter, DC Allan, TA Arias, JD Joannopoulos Reviews of modern physics 64 (4), 1045, 1992 | 11663 | 1992 |
| The geometry of algorithms with orthogonality constraints A Edelman, TA Arias, ST Smith SIAM journal on Matrix Analysis and Applications 20 (2), 303-353, 1998 | 3321 | 1998 |
| Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways K Mathew, R Sundararaman, K Letchworth-Weaver, TA Arias, RG Hennig The Journal of chemical physics 140 (8), 2014 | 2131 | 2014 |
| A tunable carbon nanotube electromechanical oscillator V Sazonova, Y Yaish, H Üstünel, D Roundy, TA Arias, PL McEuen Nature 431 (7006), 284-287, 2004 | 1705 | 2004 |
| Electron− phonon scattering in metallic single-walled carbon nanotubes JY Park, S Rosenblatt, Y Yaish, V Sazonova, H Üstünel, S Braig, TA Arias, ... Nano letters 4 (3), 517-520, 2004 | 911 | 2004 |
| Designing solid-liquid interphases for sodium batteries S Choudhury, S Choudhury Rational Design of Nanostructured Polymer Electrolytes and Solid–Liquid …, 2019 | 353 | 2019 |
| JDFTx: Software for joint density-functional theory R Sundararaman, K Letchworth-Weaver, KA Schwarz, D Gunceler, ... SoftwareX 6, 278-284, 2017 | 350 | 2017 |
| Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge K Letchworth-Weaver, TA Arias Physical Review B—Condensed Matter and Materials Physics 86 (7), 075140, 2012 | 336 | 2012 |
| Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry R Sundararaman, WA Goddard, TA Arias The Journal of chemical physics 146 (11), 2017 | 305 | 2017 |
| Nanoscale imaging of lithium ion distribution during in situ operation of battery electrode and electrolyte ME Holtz, Y Yu, D Gunceler, J Gao, R Sundararaman, KA Schwarz, ... Nano letters 14 (3), 1453-1459, 2014 | 286 | 2014 |
| Electrocatalysis in alkaline media and alkaline membrane-based energy technologies Y Yang, CR Peltier, R Zeng, R Schimmenti, Q Li, X Huang, Z Yan, G Potsi, ... Chemical Reviews 122 (6), 6117-6321, 2022 | 269 | 2022 |
| Ab initio study of screw dislocations in Mo and Ta: a new picture of plasticity in bcc transition metals S Ismail-Beigi, TA Arias Physical Review Letters 84 (7), 1499, 2000 | 259 | 2000 |
| Ab initio molecular dynamics: Analytically continued energy functionals and insights into iterative solutions TA Arias, MC Payne, JD Joannopoulos Physical Review Letters 69 (7), 1077, 1992 | 249 | 1992 |
| Multiresolution analysis of electronic structure: semicardinal and wavelet bases TA Arias Reviews of Modern Physics 71 (1), 267, 1999 | 243 | 1999 |
| The importance of nonlinear fluid response in joint density-functional theory studies of battery systems D Gunceler, K Letchworth-Weaver, R Sundararaman, KA Schwarz, ... Modelling and Simulation in Materials Science and Engineering 21 (7), 074005, 2013 | 223 | 2013 |
| Locality of the density matrix in metals, semiconductors, and insulators S Ismail-Beigi, TA Arias Physical review letters 82 (10), 2127, 1999 | 218 | 1999 |
| Wavelets in electronic structure calculations K Cho, TA Arias, JD Joannopoulos, PK Lam Physical Review Letters 71 (12), 1808, 1993 | 196 | 1993 |
| Elastic effects of vacancies in strontium titanate: Short-and long-range strain fields, elastic dipole tensors, and chemical strain DA Freedman, D Roundy, TA Arias Physical Review B—Condensed Matter and Materials Physics 80 (6), 064108, 2009 | 161 | 2009 |
| Joint Density-Functional Theory: Ab Initio Study of Cr2O3 Surface Chemistry in Solution SA Petrosyan, AA Rigos, TA Arias The Journal of Physical Chemistry B 109 (32), 15436-15444, 2005 | 161 | 2005 |
| Ab initio molecular-dynamics techniques extended to large-length-scale systems TA Arias, MC Payne, JD Joannopoulos Physical Review B 45 (4), 1538, 1992 | 161 | 1992 |
Kendra Letchworth-WeaverAssistant Professor, James Madison University在 jmu.edu 的电子邮件经过验证
