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1

Comparing ab initio density-functional and wave function theories: The impact of correlation on the electronic density and the role of the correlation potential

Grabowski, Ireneusz, Teale, Andrew M., Śmiga, Szymon, Bartlett, Rodney J.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 851 KB

english, 2011

2

A density difference based analysis of orbital-dependent exchange-correlation functionals

Grabowski, Ireneusz, Teale, Andrew M., Fabiano, Eduardo, Śmiga, Szymon, Buksztel, Adam, Sala, Fabio Della

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 765 KB

english, 2014

3

Time–distance domain transformation for Acoustic Emission source localization in thin metallic plates

Grabowski, Krzysztof, Gawronski, Mateusz, Baran, Ireneusz, Spychalski, Wojciech, Staszewski, Wieslaw J., Uhl, Tadeusz, Kundu, Tribikram, Packo, Pawel

Journal:

Year:

2016

Language:

english

File:

PDF, 1.27 MB

english, 2016

4

The spin-component-scaled ΔMP2 parametrization: towards a simple and reliable method for ionization energies

Śmiga, Szymon, Grabowski, Ireneusz

Journal:

Journal of Chemical Theory and Computation

Year:

2018

Language:

english

File:

PDF, 12.84 MB

english, 2018

5

Self-consistent range-separated density-functional theory with second-order perturbative correction via the optimized-effective-potential method

Śmiga, Szymon, Grabowski, Ireneusz, Witkowski, Mateusz, Mussard, Bastien, Toulouse, Julien

Journal:

Journal of Chemical Theory and Computation

Year:

2019

File:

PDF, 707 KB

2019

6

Intermolecular potential energy surfaces of weakly bound dimers computed from ab initio density functional theory: The right answer for the right reason

Victor F. Lotrich, Rodney J. Bartlett, Ireneusz Grabowski

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 156 KB

english, 2005

7

Atypical calcium coordination number: Physicochemical study, cytotoxicity, DFT calculations and in silico pharmacokinetic characteristics of calcium caffeates

Gabriela Maciejewska, Wiktor Zierkiewicz, Anna Adach, Maria Kopacz, Iwona Zapała, Ireneusz Bulik, Maria Cieślak-Golonka, Tomasz Grabowski, Joanna Wietrzyk

Journal:

Journal of Inorganic Biochemistry

Year:

2009

Language:

english

File:

PDF, 390 KB

english, 2009

8

Highly accurate treatment of electron correlation in polymers: coupled-cluster and many-body perturbation theories

So Hirata, Ireneusz Grabowski, Motoi Tobita, Rodney J. Bartlett

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 96 KB

english, 2001

9

Comparison of second-order orbital-dependent DFT correlation functionals

Ireneusz Grabowski

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 128 KB

english, 2008

10

Ab initio dynamic correlation effects in density functional theories: a density based study for argon

Karol Jankowski, Krzysztof Nowakowski, Ireneusz Grabowski, Jan Wasilewski

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2010

Language:

english

File:

PDF, 556 KB

english, 2010

11

A coupled-cluster correction to the multi-reference configuration interaction method

Leszek Meissner, Ireneusz Grabowski

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 79 KB

english, 1999

12

Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis

Hirata, So, Nooijen, Marcel, Grabowski, Ireneusz, Bartlett, Rodney J.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 386 KB

english, 2001

13

A simple non-empirical procedure for spin-component-scaled MP2 methods applied to the calculation of the dissociation energy curve of noncovalently-interacting systems

Grabowski, Ireneusz, Fabiano, Eduardo, Sala, Fabio Della

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 2.49 MB

english, 2013

14

Ab initio density functional theory: OEP-MBPT(2). A new orbital-dependent correlation functional

Grabowski, Ireneusz, Hirata, So, Ivanov, Stanislav, Bartlett, Rodney J.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 466 KB

english, 2002

15

The exchange-correlation potential in ab initio density functional theory

Bartlett, Rodney J., Grabowski, Ireneusz, Hirata, So, Ivanov, Stanislav

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 502 KB

english, 2005

16

On the mutual exclusion of variationality and size consistency

Hirata, So, Grabowski, Ireneusz

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2014

Language:

english

File:

PDF, 771 KB

english, 2014

17

Erratum: “Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis” [J. Chem. Phys. 114, 3919 (2001)]

Hirata, So, Nooijen, Marcel, Grabowski, Ireneusz, Bartlett, Rodney J.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 171 KB

english, 2001

18

Ab initio DFT – the seamless connection between WFT and DFT

Grabowski, Ireneusz, Lotrich, Victor, Hirata, So

Journal:

Molecular Physics

Year:

2010

Language:

english

File:

PDF, 228 KB

english, 2010

19

Accurate orbital-dependent correlation and exchange-correlation potentials from non-iterative ab initio dft calculations

Grabowski *, Ireneusz, Lotrich, Victor

Journal:

Molecular Physics

Year:

2005

Language:

english

File:

PDF, 170 KB

english, 2005

20

Can optimized effective potentials be determined uniquely?

Hirata, So, Ivanov, Stanislav, Grabowski, Ireneusz, Bartlett, Rodney J., Burke, Kieron, Talman, James D.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 429 KB

english, 2001

21

Time-dependent density functional theory employing optimized effective potentials

Hirata, So, Ivanov, Stanislav, Grabowski, Ireneusz, Bartlett, Rodney J.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 385 KB

english, 2002

22

Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method

Grabowski, Ireneusz, Fabiano, Eduardo, Teale, Andrew M., Śmiga, Szymon, Buksztel, Adam, Sala, Fabio Della

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.08 MB

english, 2014

23

Exact-exchange time-dependent density-functional theory for static and dynamic polarizabilities

Hirata, So, Ivanov, Stanislav, Bartlett, Rodney J., Grabowski, Ireneusz

Journal:

Physical Review A

Year:

2005

Language:

english

File:

PDF, 60 KB

english, 2005

24

Connections between second-order Görling–Levy and many-body perturbation approaches in density functional theory

Ivanov, Stanislav, Hirata, So, Grabowski, Ireneusz, Bartlett, Rodney J.

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 357 KB

english, 2003

25

Detection of discoloration in diesel fuel based on gas chromatographic fingerprints

Krakowska, Barbara, Stanimirova, Ivana, Orzel, Joanna, Daszykowski, Michal, Grabowski, Ireneusz, Zaleszczyk, Grzegorz, Sznajder, Miroslaw

Journal:

Analytical and Bioanalytical Chemistry

Year:

2015

Language:

english

File:

PDF, 468 KB

english, 2015

26

Ab initio Correlation Effects in Density Functional Theories: An Electron-Distribution-Based Study for Neon

Jankowski, Karol, Grabowski, Ireneusz, Nowakowski, Krzysztof, Wasilewski, Jan

Journal:

Collection of Czechoslovak Chemical Communications

Year:

2005

Language:

english

File:

PDF, 386 KB

english, 2005

27

Ab initio density functional theory applied to quasidegenerate problems

Grabowski, Ireneusz, Lotrich, Victor, Bartlett, Rodney J.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 149 KB

english, 2007

28

SPIE Proceedings [SPIE SPIE Smart Structures and Materials + Nondestructive Evaluation and Health Monitoring - San Diego, California, United States (Sunday 8 March 2015)] Health Monitoring of Structural and Biological Systems 2015 - Distance-domain based localization techniques for acoustic emission sources: a comparative study

Kundu, Tribikram, Grabowski, Krzysztof, Gawronski, Mateusz, Nakatani, Hayato, Packo, Pawel, Baran, Ireneusz, Spychalski, Wojciech, Staszewski, Wieslaw, Uhl, Tadeusz, Kundu, Tribikram

Year:

2015

Language:

english

File:

PDF, 583 KB

english, 2015

29

Accurate Kohn-Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential methods

Śmiga, Szymon, Della Sala, Fabio, Buksztel, Adam, Grabowski, Ireneusz, Fabiano, Eduardo

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 666 KB

english, 2016

30

Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method

Śmiga, Szymon, Franck, Odile, Mussard, Bastien, Buksztel, Adam, Grabowski, Ireneusz, Luppi, Eleonora, Toulouse, Julien

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 1.33 MB

english, 2016

31

Investigation of the exchange-correlation potentials of functionals based on the adiabatic connection interpolation

Fabiano, Eduardo, Śmiga, Szymon, Giarrusso, Sara, Daas, Timothy J., Della Sala, Fabio, Grabowski, Ireneusz, Gori-Giorgi, Paola

Journal:

Journal of Chemical Theory and Computation

Year:

2019

Language:

english

File:

PDF, 1011 KB

english, 2019

32

The ab initio density functional theory applied for spin-polarized calculations

Åmiga, Szymon, Marusiak, Volodymyr, Grabowski, Ireneusz, Fabiano, Eduardo

Journal:

The Journal of Chemical Physics

Year:

2020

File:

PDF, 1.27 MB

2020

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