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2021 JCP Emerging Investigator Special Collection.
Ceriotti M, Jensen L, Manolopoulos DE, Martinez T, Reichman DR, Sciortino F, Sherrill CD, Shi Q, Vega C, Wang LS, Weiss EA, Zhu X, Stein J, Lian T. Ceriotti M, et al. Among authors: martinez t. J Chem Phys. 2023 Feb 14;158(6):060401. doi: 10.1063/5.0143234. J Chem Phys. 2023. PMID: 36792492 No abstract available.
Tensor hypercontraction. II. Least-squares renormalization.
Parrish RM, Hohenstein EG, Martínez TJ, Sherrill CD. Parrish RM, et al. J Chem Phys. 2012 Dec 14;137(22):224106. doi: 10.1063/1.4768233. J Chem Phys. 2012. PMID: 23248986
Recently, we developed the generic tensor hypercontraction (THC) ansatz, which represents the fourth-order ERI tensor as a product of five second-order tensors [E. G. Hohenstein, R. M. Parrish, and T. J. Martinez, J. Chem. Phys. 137, 044103 (2012)]. Our initial algo …
Recently, we developed the generic tensor hypercontraction (THC) ansatz, which represents the fourth-order ERI tensor as a product of five s …
Electronic structure software.
Sherrill CD, Manolopoulos DE, Martínez TJ, Michaelides A. Sherrill CD, et al. J Chem Phys. 2020 Aug 21;153(7):070401. doi: 10.1063/5.0023185. J Chem Phys. 2020. PMID: 32828107 No abstract available.
JCP Emerging Investigator Special Collection 2019.
Ediger MD, Jensen L, Manolopoulos DE, Martinez TJ, Michaelides A, Reichman DR, Sherrill CD, Shi Q, Straub JE, Vega C, Wang LS, Brigham EC, Lian T. Ediger MD, et al. Among authors: martinez tj. J Chem Phys. 2020 Sep 21;153(11):110402. doi: 10.1063/5.0021946. J Chem Phys. 2020. PMID: 32962387 No abstract available.
Chemical physics software.
Sherrill CD, Manolopoulos DE, Martínez TJ, Ceriotti M, Michaelides A. Sherrill CD, et al. J Chem Phys. 2021 Jul 7;155(1):010401. doi: 10.1063/5.0059886. J Chem Phys. 2021. PMID: 34241402 No abstract available.
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.
Smith DGA, Lolinco AT, Glick ZL, Lee J, Alenaizan A, Barnes TA, Borca CH, Di Remigio R, Dotson DL, Ehlert S, Heide AG, Herbst MF, Hermann J, Hicks CB, Horton JT, Hurtado AG, Kraus P, Kruse H, Lee SJR, Misiewicz JP, Naden LN, Ramezanghorbani F, Scheurer M, Schriber JB, Simmonett AC, Steinmetzer J, Wagner JR, Ward L, Welborn M, Altarawy D, Anwar J, Chodera JD, Dreuw A, Kulik HJ, Liu F, Martínez TJ, Matthews DA, Schaefer HF 3rd, Šponer J, Turney JM, Wang LP, De Silva N, King RA, Stanton JF, Gordon MS, Windus TL, Sherrill CD, Burns LA. Smith DGA, et al. Among authors: martinez tj. J Chem Phys. 2021 Nov 28;155(20):204801. doi: 10.1063/5.0059356. J Chem Phys. 2021. PMID: 34852489 Free PMC article.
2020 JCP Emerging Investigator Special Collection.
Ceriotti M, Jensen L, Manolopoulos DE, Martinez TJ, Michaelides A, Ogilvie JP, Reichman DR, Shi Q, Straub JE, Vega C, Wang LS, Weiss E, Zhu X, Stein JL, Lian T. Ceriotti M, et al. Among authors: martinez tj. J Chem Phys. 2021 Dec 21;155(23):230401. doi: 10.1063/5.0078934. J Chem Phys. 2021. PMID: 34937385 No abstract available.
843 results