Tecmer P - Search Results

1

Exploring Electron Affinities, LUMO Energies, and Band Gaps with Electron-Pair Theories.

Gałyńska M, Tecmer P, Boguslawski K. Gałyńska M, et al. Among authors: tecmer p. J Phys Chem A. 2024 Dec 26;128(51):11068-11073. doi: 10.1021/acs.jpca.4c06904. Epub 2024 Dec 12. J Phys Chem A. 2024. PMID: 39665680

2

Linear Response pCCD-Based Methods: LR-pCCD and LR-pCCD+S Approaches for the Efficient and Reliable Modeling of Excited State Properties.

Ahmadkhani S, Boguslawski K, Tecmer P. Ahmadkhani S, et al. Among authors: tecmer p. J Chem Theory Comput. 2024 Dec 10;20(23):10443-10452. doi: 10.1021/acs.jctc.4c01017. Epub 2024 Nov 20. J Chem Theory Comput. 2024. PMID: 39564917

3

Towards reliable and efficient modeling of [Cu₂O₂]²⁺-based compound electronic structures with the partially fixed reference space protocols.

de Moraes MMF, Tecmer P. de Moraes MMF, et al. Among authors: tecmer p. Phys Chem Chem Phys. 2024 Jul 24;26(29):19742-19754. doi: 10.1039/d4cp01309c. Phys Chem Chem Phys. 2024. PMID: 38984390

4

Delving into the catalytic mechanism of molybdenum cofactors: a novel coupled cluster study.

Gałyńska M, de Moraes MMF, Tecmer P, Boguslawski K. Gałyńska M, et al. Among authors: tecmer p. Phys Chem Chem Phys. 2024 Jul 10;26(27):18918-18929. doi: 10.1039/d4cp01500b. Phys Chem Chem Phys. 2024. PMID: 38952220

5

Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation.

Chakraborty R, de Moraes MMF, Boguslawski K, Nowak A, Świerczyński J, Tecmer P. Chakraborty R, et al. Among authors: tecmer p. J Chem Theory Comput. 2024 Jun 11;20(11):4689-4702. doi: 10.1021/acs.jctc.4c00471. Epub 2024 May 29. J Chem Theory Comput. 2024. PMID: 38809012 Free PMC article.

6

Accelerating Pythonic Coupled-Cluster Implementations: A Comparison Between CPUs and GPUs.

Kriebel MH, Tecmer P, Gałyńska M, Leszczyk A, Boguslawski K. Kriebel MH, et al. Among authors: tecmer p. J Chem Theory Comput. 2024 Feb 13;20(3):1130-1142. doi: 10.1021/acs.jctc.3c01110. Epub 2024 Feb 2. J Chem Theory Comput. 2024. PMID: 38306601 Free PMC article.

7

Geminal-Based Strategies for Modeling Large Building Blocks of Organic Electronic Materials.

Tecmer P, Gałyńska M, Szczuczko L, Boguslawski K. Tecmer P, et al. J Phys Chem Lett. 2023 Nov 9;14(44):9909-9917. doi: 10.1021/acs.jpclett.3c02434. Epub 2023 Oct 30. J Phys Chem Lett. 2023. PMID: 37903084 Free PMC article. Review.

8

The relationship between structure and excited-state properties in polyanilines from geminal-based methods.

Jahani S, Boguslawski K, Tecmer P. Jahani S, et al. Among authors: tecmer p. RSC Adv. 2023 Sep 20;13(40):27898-27911. doi: 10.1039/d3ra05621j. eCollection 2023 Sep 18. RSC Adv. 2023. PMID: 37736567 Free PMC article.

9

Static embedding with pair coupled cluster doubles based methods.

Chakraborty R, Boguslawski K, Tecmer P. Chakraborty R, et al. Among authors: tecmer p. Phys Chem Chem Phys. 2023 Sep 27;25(37):25377-25388. doi: 10.1039/d3cp02502k. Phys Chem Chem Phys. 2023. PMID: 37705409

10

Diffuse Basis Functions for Relativistic s and d Block Gaussian Basis Sets.

Dyall KG, Tecmer P, Sunaga A. Dyall KG, et al. Among authors: tecmer p. J Chem Theory Comput. 2023 Jan 10;19(1):198-210. doi: 10.1021/acs.jctc.2c01050. Epub 2022 Dec 14. J Chem Theory Comput. 2023. PMID: 36516433

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