Wesolowski TA - Search Results

1

Benchmark of the Extension of Frozen-Density Embedding Theory to Nonvariational Correlated Methods: The Embedded-MP2 Case.

Sen R, González-Espinoza CE, Zech A, Dreuw A, Wesolowski TA. Sen R, et al. Among authors: wesolowski ta. J Chem Theory Comput. 2021 Jul 13;17(7):4049-4062. doi: 10.1021/acs.jctc.1c00228. Epub 2021 Jun 17. J Chem Theory Comput. 2021. PMID: 34137597

2

Comment on "Prediction of electronic excited states of adsorbates on metal surfaces from first principles".

Wesołowski TA. Wesołowski TA. Phys Rev Lett. 2002 May 20;88(20):209701; author reply 209702. doi: 10.1103/PhysRevLett.88.209701. Epub 2002 May 3. Phys Rev Lett. 2002. PMID: 12005616 No abstract available.

3

Self-consistency in frozen-density embedding theory based calculations.

Aquilante F, Wesołowski TA. Aquilante F, et al. Among authors: wesolowski ta. J Chem Phys. 2011 Aug 28;135(8):084120. doi: 10.1063/1.3624888. J Chem Phys. 2011. PMID: 21895172

4

Embedding potentials for excited states of embedded species.

Wesolowski TA. Wesolowski TA. J Chem Phys. 2014 May 14;140(18):18A530. doi: 10.1063/1.4870014. J Chem Phys. 2014. PMID: 24832338

5

Orthogonality of embedded wave functions for different states in frozen-density embedding theory.

Zech A, Aquilante F, Wesolowski TA. Zech A, et al. Among authors: wesolowski ta. J Chem Phys. 2015 Oct 28;143(16):164106. doi: 10.1063/1.4933372. J Chem Phys. 2015. PMID: 26520497

6

The Importance of Going beyond Coulombic Potential in Embedding Calculations for Molecular Properties: The Case of Iso-G for Biliverdin in Protein-Like Environment.

Fradelos G, Wesolowski TA. Fradelos G, et al. Among authors: wesolowski ta. J Chem Theory Comput. 2011 Jan 11;7(1):213-22. doi: 10.1021/ct100415h. Epub 2010 Dec 7. J Chem Theory Comput. 2011. PMID: 26606234

7

Nonlinearity of the Bifunctional of the Nonadditive Kinetic Energy: Numerical Consequences in Orbital-Free Embedding Calculations.

Dułak M, Wesołowski TA. Dułak M, et al. Among authors: wesolowski ta. J Chem Theory Comput. 2006 Nov;2(6):1538-43. doi: 10.1021/ct600241q. J Chem Theory Comput. 2006. PMID: 26627024

8

Equilibrium Geometries of Noncovalently Bound Intermolecular Complexes Derived from Subsystem Formulation of Density Functional Theory.

Dułak M, Kamiński JW, Wesołowski TA. Dułak M, et al. Among authors: wesolowski ta. J Chem Theory Comput. 2007 May;3(3):735-45. doi: 10.1021/ct600367t. J Chem Theory Comput. 2007. PMID: 26627391

9

Effect of the f-Orbital Delocalization on the Ligand-Field Splitting Energies in Lanthanide-Containing Elpasolites.

Zbiri M, Daul CA, Wesolowski TA. Zbiri M, et al. Among authors: wesolowski ta. J Chem Theory Comput. 2006 Jul;2(4):1106-11. doi: 10.1021/ct060035a. J Chem Theory Comput. 2006. PMID: 26633069

10

First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order.

Prager S, Zech A, Aquilante F, Dreuw A, Wesolowski TA. Prager S, et al. Among authors: wesolowski ta. J Chem Phys. 2016 May 28;144(20):204103. doi: 10.1063/1.4948741. J Chem Phys. 2016. PMID: 27250275

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