Tretiak S - Search Results

1

Semi-Empirical Shadow Molecular Dynamics: A PyTorch Implementation.

Kulichenko M, Barros K, Lubbers N, Fedik N, Zhou G, Tretiak S, Nebgen B, Niklasson AMN. Kulichenko M, et al. Among authors: tretiak s. J Chem Theory Comput. 2023 Jun 13;19(11):3209-3222. doi: 10.1021/acs.jctc.3c00234. Epub 2023 May 10. J Chem Theory Comput. 2023. PMID: 37163680

2

Molecular-orbital-free algorithm for excited states in time-dependent perturbation theory.

Lucero MJ, Niklasson AM, Tretiak S, Challacombe M. Lucero MJ, et al. Among authors: tretiak s. J Chem Phys. 2008 Aug 14;129(6):064114. doi: 10.1063/1.2965535. J Chem Phys. 2008. PMID: 18715058

3

Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories.

Tretiak S, Isborn CM, Niklasson AM, Challacombe M. Tretiak S, et al. J Chem Phys. 2009 Feb 7;130(5):054111. doi: 10.1063/1.3068658. J Chem Phys. 2009. PMID: 19206962

4

Comparison of LC-TDDFT and ADC(2) Methods in Computations of Bright and Charge Transfer States in Stacked Oligothiophenes.

Li H, Nieman R, Aquino AJ, Lischka H, Tretiak S. Li H, et al. Among authors: tretiak s. J Chem Theory Comput. 2014 Aug 12;10(8):3280-9. doi: 10.1021/ct500072f. J Chem Theory Comput. 2014. PMID: 26588297

5

Optical Absorptions of New Blue-Light Emitting Oligoquinolines Bearing Pyrenyl and Triphenyl Endgroups Investigated with Time-Dependent Density Functional Theory.

Tao J, Tretiak S. Tao J, et al. Among authors: tretiak s. J Chem Theory Comput. 2009 Apr 14;5(4):866-72. doi: 10.1021/ct800523j. J Chem Theory Comput. 2009. PMID: 26609594

6

Dependence of Spurious Charge-Transfer Excited States on Orbital Exchange in TDDFT: Large Molecules and Clusters.

Magyar RJ, Tretiak S. Magyar RJ, et al. Among authors: tretiak s. J Chem Theory Comput. 2007 May;3(3):976-87. doi: 10.1021/ct600282k. J Chem Theory Comput. 2007. PMID: 26627417

7

Design principles from multiscale simulations to predict nanostructure in self-assembling ionic liquids.

Nebgen BT, Magurudeniya HD, Kwock KWC, Ringstrand BS, Ahmed T, Seifert S, Zhu JX, Tretiak S, Firestone MA. Nebgen BT, et al. Among authors: tretiak s. Faraday Discuss. 2017 Dec 14;206:159-181. doi: 10.1039/c7fd00154a. Faraday Discuss. 2017. PMID: 28956588

8

Extended Lagrangian Excited State Molecular Dynamics.

Bjorgaard JA, Sheppard D, Tretiak S, Niklasson AMN. Bjorgaard JA, et al. Among authors: tretiak s. J Chem Theory Comput. 2018 Feb 13;14(2):799-806. doi: 10.1021/acs.jctc.7b00857. Epub 2018 Jan 31. J Chem Theory Comput. 2018. PMID: 29316401

9

Photoexcited Nonadiabatic Dynamics of Solvated Push-Pull π-Conjugated Oligomers with the NEXMD Software.

Sifain AE, Bjorgaard JA, Nelson TR, Nebgen BT, White AJ, Gifford BJ, Gao DW, Prezhdo OV, Fernandez-Alberti S, Roitberg AE, Tretiak S. Sifain AE, et al. Among authors: tretiak s. J Chem Theory Comput. 2018 Aug 14;14(8):3955-3966. doi: 10.1021/acs.jctc.8b00103. Epub 2018 Jul 13. J Chem Theory Comput. 2018. PMID: 29874465

10

Discovering a Transferable Charge Assignment Model Using Machine Learning.

Sifain AE, Lubbers N, Nebgen BT, Smith JS, Lokhov AY, Isayev O, Roitberg AE, Barros K, Tretiak S. Sifain AE, et al. Among authors: tretiak s. J Phys Chem Lett. 2018 Aug 16;9(16):4495-4501. doi: 10.1021/acs.jpclett.8b01939. Epub 2018 Jul 27. J Phys Chem Lett. 2018. PMID: 30039707

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