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1

Theory and application of explicitly correlated Gaussians

Mitroy, Jim, Bubin, Sergiy, Horiuchi, Wataru, Suzuki, Yasuyuki, Adamowicz, Ludwik, Cencek, Wojciech, Szalewicz, Krzysztof, Komasa, Jacek, Blume, D., Varga, Kálmán

Journal:

Review of Modern Physics

Année:

2013

Langue:

english

Fichier:

PDF, 2.58 MB

english, 2013

2

Theoretical determination of the polarizability dispersion and the refractive index of helium

Puchalski, Mariusz, Piszczatowski, Konrad, Komasa, Jacek, Jeziorski, Bogumił, Szalewicz, Krzysztof

Journal:

Physical Review A

Année:

2016

Langue:

english

Fichier:

PDF, 226 KB

english, 2016

3

Isotope shift in a beryllium atom

Puchalski, Mariusz, Pachucki, Krzysztof, Komasa, Jacek

Journal:

Physical Review A

Année:

2014

Langue:

english

Fichier:

PDF, 145 KB

english, 2014

4

Nonadiabatic corrections to rovibrational levels of H[sub 2]

Pachucki, Krzysztof, Komasa, Jacek

Journal:

The Journal of Chemical Physics

Année:

2009

Langue:

english

Fichier:

PDF, 476 KB

english, 2009

5

An improved potential energy curve for the C1Πu state of H2

Jacek Komasa, Ajit J. Thakkar

Journal:

Chemical Physics Letters

Année:

1994

Langue:

english

Fichier:

PDF, 267 KB

english, 1994

6

The equivalence of explicitly correlated Slater and Gaussian functions in variational quantum chemistry computations: The ground state of H2

Jacek Rychlewski, Wojciech Cencek, Jacek Komasa

Journal:

Chemical Physics Letters

Année:

1994

Langue:

english

Fichier:

PDF, 407 KB

english, 1994

7

The nuclear magnetic shielding and spin-rotation constants of the hydrogen molecule

Jacek Komasa, Jacek Rychlewski, William T. Raynes

Journal:

Chemical Physics Letters

Année:

1995

Langue:

english

Fichier:

PDF, 435 KB

english, 1995

8

Benchmark calculations for two-electron systems using explicitly correlated Gaussian functions

Wojciech Cencek, Jacek Komasa, Jacek Rychlewski

Journal:

Chemical Physics Letters

Année:

1995

Langue:

english

Fichier:

PDF, 301 KB

english, 1995

9

Explicitly correlated Gaussian functions in variational calculatiions. Microhartree accuracy of the helium dimer energy

Jacek Komasa, Jacek Rychlewski

Journal:

Chemical Physics Letters

Année:

1996

Langue:

english

Fichier:

PDF, 256 KB

english, 1996

10

Spectroscopy and photophysics of flavin related compounds: Riboflavin and iso-(6,7)-riboflavin

Ewa Sikorska, Igor Khmelinskii, Anna Komasa, Jacek Koput, Luis F.V. Ferreira, Jose R. Herance, Jose L. Bourdelande, Siân L. Williams, David R. Worrall, Małgorzata Insińska-Rak, Marek Sikorski

Journal:

Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 304 KB

english, 2005

11

Gaussian basis sets with the cusp condition

Krzysztof Pachucki, Jacek Komasa

Journal:

Chemical Physics Letters

Année:

2004

Langue:

english

Fichier:

PDF, 155 KB

english, 2004

12

Spectroscopy and photophysics of flavin-related compounds: Isoalloxazines

Marta Kowalczyk, Ewa Sikorska, Igor V. Khmelinskii, Jacek Komasa, Małgorzata Insińska-Rak, Marek Sikorski

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2005

Langue:

english

Fichier:

PDF, 197 KB

english, 2005

13

Lower bounds to the dynamic dipole polarizability of beryllium

Journal:

Chemical Physics Letters

Année:

2002

Langue:

english

Fichier:

PDF, 108 KB

english, 2002

14

Does the methyl group form a hydrogen bond? Ab initio post-Hartree–Fock study on ethane–hydrogen cyanide complex

Jacek Komasa, Krzysztof Szalewicz, Jerzy Leszczyński

Journal:

Chemical Physics Letters

Année:

1998

Langue:

english

Fichier:

PDF, 82 KB

english, 1998

15

Adiabatic corrections of the helium dimer from exponentially correlated Gaussian functions

Jacek Komasa, Wojciech Cencek, Jacek Rychlewski

Journal:

Chemical Physics Letters

Année:

1999

Langue:

english

Fichier:

PDF, 88 KB

english, 1999

16

Solving quantum-mechanical problems on parallel systems

Jacek Komasa, Jacek Rychlewski

Journal:

Parallel Computing

Année:

2000

Langue:

english

Fichier:

PDF, 195 KB

english, 2000

17

Obituary: Jacek Rychlewski (1947–2003)

Grzegorz Chalasinski, Bogumil Jeziorski, Jacek Komasa, Jerzy Konarski

Journal:

International Journal of Quantum Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 49 KB

english, 2004

18

Parallel application benchmarks and performance evaluation of the Intel Xeon 7500 family processors

Piotr Kopta, Michal Kulczewski, Krzysztof Kurowski, Tomasz Piontek, Pawel Gepner, Mariusz Puchalski, Jacek Komasa

Journal:

Procedia Computer Science

Année:

2011

Langue:

english

Fichier:

PDF, 354 KB

english, 2011

19

Topology of electron correlation in the b 3Σ+u state of the H2 molecule

Jerzy Cioslowski, Guanghua Liu, Jacek Rychlewski, Wojciech Cencek, Jacek Komasa

Journal:

Chemical Physics Letters

Année:

2000

Langue:

english

Fichier:

PDF, 99 KB

english, 2000

20

21P state of Be from exponentially correlated Gaussian functions

Jacek Komasa, Jacek Rychlewski

Journal:

Chemical Physics Letters

Année:

2001

Langue:

english

Fichier:

PDF, 87 KB

english, 2001

21

Effects of adiabatic, relativistic, and quantum electrodynamics interactions on the pair potential and thermophysical properties of helium

Cencek, Wojciech, Przybytek, Michał, Komasa, Jacek, Mehl, James B., Jeziorski, Bogumił, Szalewicz, Krzysztof

Journal:

The Journal of Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 1.24 MB

english, 2012

22

Accurate Heitler-London interaction energy for He2

Jacek Komasa, Ajit J. Thakkar

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1995

Langue:

english

Fichier:

PDF, 521 KB

english, 1995

23

Erratum: Relativistic and Quantum Electrodynamics Effects in the Helium Pair Potential [Phys. Rev. Lett. 104, 183003 (2010)]

Przybytek, Michał, Cencek, Wojciech, Komasa, Jacek, Łach, Grzegorz, Jeziorski, Bogumił, Szalewicz, Krzysztof

Journal:

Physical Review Letters

Année:

2012

Langue:

english

Fichier:

PDF, 27 KB

english, 2012

24

Onset of Casimir-Polder Retardation in a Long-Range Molecular Quantum State

Przybytek, Michał, Jeziorski, Bogumił, Cencek, Wojciech, Komasa, Jacek, Mehl, James B., Szalewicz, Krzysztof

Journal:

Physical Review Letters

Année:

2012

Langue:

english

Fichier:

PDF, 294 KB

english, 2012

25

Testing quantum electrodynamics in the lowest singlet states of the beryllium atom

Puchalski, Mariusz, Komasa, Jacek, Pachucki, Krzysztof

Journal:

Physical Review A

Année:

2013

Langue:

english

Fichier:

PDF, 100 KB

english, 2013

26

Rovibrational levels of HD

Pachucki, Krzysztof, Komasa, Jacek

Journal:

Physical Chemistry Chemical Physics

Année:

2010

Langue:

english

Fichier:

PDF, 1004 KB

english, 2010

27

Theoretical Determination of the Dissociation Energy of Molecular Hydrogen

Piszczatowski, Konrad, Łach, Grzegorz, Przybytek, Michal, Komasa, Jacek, Pachucki, Krzysztof, Jeziorski, Bogumil

Journal:

Journal of Chemical Theory and Computation

Année:

2009

Langue:

english

Fichier:

PDF, 194 KB

english, 2009

28

Quantum Electrodynamics Effects in Rovibrational Spectra of Molecular Hydrogen

Komasa, Jacek, Piszczatowski, Konrad, Łach, Grzegorz, Przybytek, Michał, Jeziorski, Bogumił, Pachucki, Krzysztof

Journal:

Journal of Chemical Theory and Computation

Année:

2011

Langue:

english

Fichier:

PDF, 1.03 MB

english, 2011

29

Explicitly correlated Gaussian functions in variational calculations: the ground state of helium dimer

KOMASA, JACEK, RYCHLEWSKI, JACEK

Journal:

Molecular Physics

Année:

1997

Langue:

english

Fichier:

PDF, 197 KB

english, 1997

30

Rovibrational levels of helium hydride ion

Pachucki, Krzysztof, Komasa, Jacek

Journal:

The Journal of Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 355 KB

english, 2012

31

Facile and durable antimicrobial finishing of cotton textiles using a silver salt and UV light

Kozicki, Marek, Sąsiadek, Elżbieta, Kołodziejczyk, Marek, Komasa, Justyna, Adamus, Agnieszka, Maniukiewicz, Waldemar, Pawlaczyk, Aleksandra, Szynkowska, Małgorzata, Rogowski, Jacek, Rybicki, Edward

Journal:

Carbohydrate Polymers

Année:

2013

Langue:

english

Fichier:

PDF, 2.23 MB

english, 2013

32

The Σ− states of the molecular hydrogen

Journal:

Physical Chemistry Chemical Physics

Année:

2008

Langue:

english

Fichier:

PDF, 629 KB

english, 2008

33

35Cl nuclear quadrupole resonance and molecular-orbital studies of DDT-type insecticides

Komasa, Jacek, Rychlewskj, Jacek, Nogai, Boles?aw

Journal:

Journal of the Chemical Society Faraday Transactions 2

Année:

1988

Langue:

english

Fichier:

PDF, 483 KB

english, 1988

34

Exponentially correlated Gaussian functions in variational calculations. Momentum space properties of the ground state helium dimer

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 348 KB

english, 2001

35

Magnetic dipole transitions in the hydrogen molecule

Pachucki, Krzysztof, Komasa, Jacek

Journal:

Physical Review A

Année:

2011

Langue:

english

Fichier:

PDF, 117 KB

english, 2011

36

Gerade-ungerade mixing in the hydrogen molecule

Pachucki, Krzysztof, Komasa, Jacek

Journal:

Physical Review A

Année:

2011

Langue:

english

Fichier:

PDF, 321 KB

english, 2011

37

) transition in the doubly ionized carbon ion

Bubin, Sergiy, Komasa, Jacek, Stanke, Monika, Adamowicz, Ludwik

Journal:

Physical Review A

Année:

2010

Langue:

english

Fichier:

PDF, 136 KB

english, 2010

38

Relativistic and QED Corrections for the Beryllium Atom

Pachucki, Krzysztof, Komasa, Jacek

Journal:

Physical Review Letters

Année:

2004

Langue:

english

Fichier:

PDF, 97 KB

english, 2004

39

Excitation energy of

Pachucki, Krzysztof, Komasa, Jacek

Journal:

Physical Review A

Année:

2006

Langue:

english

Fichier:

PDF, 69 KB

english, 2006

40

excitation in the Li atom using explicitly correlated Gaussian basis functions

Stanke, Monika, Komasa, Jacek, Kȩdziera, Dariusz, Bubin, Sergiy, Adamowicz, Ludwik

Journal:

Physical Review A

Année:

2008

Langue:

english

Fichier:

PDF, 119 KB

english, 2008

41

calculated with including nuclear motion and relativistic and QED corrections

Stanke, Monika, Komasa, Jacek, Kędziera, Dariusz, Bubin, Sergiy, Adamowicz, Ludwik

Journal:

Physical Review A

Année:

2008

Langue:

english

Fichier:

PDF, 114 KB

english, 2008

42

Benchmark energy calculations on Be-like atoms

Komasa, Jacek, Rychlewski, Jacek, Jankowski, Karol

Journal:

Physical Review A

Année:

2002

Langue:

english

Fichier:

PDF, 54 KB

english, 2002

43

Ortho-para transition in molecular hydrogen

Pachucki, Krzysztof, Komasa, Jacek

Journal:

Physical Review A

Année:

2008

Langue:

english

Fichier:

PDF, 85 KB

english, 2008

44

states of the Be atom calculated with a finite-nuclear-mass approach and with relativistic and QED corrections

Stanke, Monika, Komasa, Jacek, Bubin, Sergiy, Adamowicz, Ludwik

Journal:

Physical Review A

Année:

2009

Langue:

english

Fichier:

PDF, 97 KB

english, 2009

45

Electric dipole rovibrational transitions in the HD molecule

Pachucki, Krzysztof, Komasa, Jacek

Journal:

Physical Review A

Année:

2008

Langue:

english

Fichier:

PDF, 118 KB

english, 2008

46

Configuration interaction and Hylleraas configuration interaction methods in valence bond theory. Diatomic two-electron systems

Cencek, Wojciech, Komasa, Jacek, Rychlewski, Jacek

Journal:

The Journal of Chemical Physics

Année:

1991

Langue:

english

Fichier:

PDF, 641 KB

english, 1991

47

Explicitly correlated Gaussian functions in variational calculations: The ground state of the beryllium atom

Komasa, Jacek, Cencek, Wojciech, Rychlewski, Jacek

Journal:

Physical Review A

Année:

1995

Langue:

english

Fichier:

PDF, 378 KB

english, 1995

48

of

Rychlewski, Jacek, Komasa, Jacek, Cencek, Wojciech

Journal:

Physical Review A

Année:

1990

Langue:

english

Fichier:

PDF, 375 KB

english, 1990

49

, HD, and

Komasa, Jacek, Thakkar, Ajit J.

Journal:

Physical Review A

Année:

1994

Langue:

english

Fichier:

PDF, 128 KB

english, 1994

50

Three-electron integral in a Gaussian basis set with linear terms

Pachucki, Krzysztof, Komasa, Jacek

Journal:

Physical Review A

Année:

2004

Langue:

english

Fichier:

PDF, 51 KB

english, 2004