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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

Year:

2013

Language:

english

File:

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

Year:

2016

Language:

english

File:

PDF, 226 KB

english, 2016

3

New photochemically stable riboflavin analogue—3-Methyl-riboflavin tetraacetate

Małgorzata Insińska-Rak, Ewa Sikorska, Jose L. Bourdelande, Igor V. Khmelinskii, Wiesław Prukała, Krzysztof Dobek, Jerzy Karolczak, Isabel F. Machado, Luis F.V. Ferreira, Ewa Dulewicz, Anna Komasa, Da

Journal:

Journal of Photochemistry and Photobiology A: Chemistry

Year:

2007

Language:

english

File:

PDF, 782 KB

english, 2007

4

Structure of 6-hydroxy-1-methylquinolinium chloride hydrate studied by X-ray, DFT calculations, FTIR and NMR spectroscopes

P. Barczyński, A. Komasa, M. Ratajczak-Sitarz, A. Katrusiak, J. Koput, Z. Dega-Szafran, M. Szafran

Journal:

Journal of Molecular Structure

Year:

2010

Language:

english

File:

PDF, 843 KB

english, 2010

5

Isotope shift in a beryllium atom

Puchalski, Mariusz, Pachucki, Krzysztof, Komasa, Jacek

Journal:

Physical Review A

Year:

2014

Language:

english

File:

PDF, 145 KB

english, 2014

6

Nonadiabatic corrections to rovibrational levels of H[sub 2]

Pachucki, Krzysztof, Komasa, Jacek

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 476 KB

english, 2009

7

Toward a Determination of the Proton-Electron Mass Ratio from the Lamb-Dip Measurement of HD

Tao, L.-G., Liu, A.-W., Pachucki, K., Komasa, J., Sun, Y. R., Wang, J., Hu, S.-M.

Journal:

Physical Review Letters

Year:

2018

Language:

english

File:

PDF, 1.06 MB

english, 2018

8

In Vitro and In Vivo Osteogenic Activity of Titanium Implants Coated by Pulsed Laser Deposition with a Thin Film of Fluoridated Hydroxyapatite

Chen, Luyuan, Komasa, Satoshi, Hashimoto, Yoshiya, Hontsu, Shigeki, Okazaki, Joji

Journal:

International Journal of Molecular Sciences

Year:

2018

Language:

english

File:

PDF, 37.16 MB

english, 2018

9

Osteogenic activity of titanium surfaces with nanonetwork structures

Xing, Helin, Komasa, Satoshi, Taguchi, Yoichiro, Sekino, Tohru, Okazaki, Joji

Journal:

International Journal of Nanomedicine

Year:

2014

Language:

english

File:

PDF, 4.29 MB

english, 2014

10

Effect of ultraviolet treatment on bacterial attachment and osteogenic activity to alkali-treated titanium with nanonetwork structures

Zhang, Honghao, Komasa, Satoshi, Mashimo, Chiho, Sekino, Tohru, Okazaki, Joji

Journal:

International Journal of Nanomedicine

Year:

2017

Language:

english

File:

PDF, 2.84 MB

english, 2017

11

Synergistic effect of nanotopography and bioactive ions on peri-implant bone response

Su, Yingmin, Komasa, Satoshi, Li, Peiqi, Nishizaki, Mariko, Chen, Luyuan, Terada, Chisato, Yoshimine, Shigeki, Nishizaki, Hiroshi, Okazaki, Joji

Journal:

International Journal of Nanomedicine

Year:

2017

Language:

english

File:

PDF, 4.49 MB

english, 2017

12

Optimized Surface Characteristics and Enhanced in Vivo Osseointegration of Alkali-Treated Titanium with Nanonetwork Structures

Zeng, Yuhao, Yang, Yuanyuan, Chen, Luyuan, Yin, Derong, Zhang, Honghao, Tashiro, Yuichiro, Inui, Shihoko, Kusumoto, Tetsuji, Nishizaki, Hiroshi, Sekino, Tohru, Okazaki, Joji, Komasa, Satoshi

Journal:

International Journal of Molecular Sciences

Year:

2019

File:

PDF, 9.56 MB

2019

13

Optimized Surface Characteristics and Enhanced in Vivo Osseointegration of Alkali-Treated Titanium with Nanonetwork Structures

Zeng, Yuhao, Yang, Yuanyuan, Chen, Luyuan, Yin, Derong, Zhang, Honghao, Tashiro, Yuichiro, Inui, Shihoko, Kusumoto, Tetsuji, Nishizaki, Hiroshi, Sekino, Tohru, Okazaki, Joji, Komasa, Satoshi

Journal:

International Journal of Molecular Sciences

Year:

2019

Language:

english

File:

PDF, 9.56 MB

english, 2019

14

Effect of mussel adhesive protein coating on osteogenesis in vitro and osteointegration in vivo to alkali-treated titanium with nanonetwork structures

Yin, Derong, Komasa, Satoshi, Yoshimine, Shigeki, Sekino, Tohru, Okazaki, Joji

Journal:

International Journal of Nanomedicine

Year:

2019

Language:

english

File:

PDF, 4.30 MB

english, 2019

15

Lactoferrin Coating Improves the Antibacterial and Osteogenic Properties of Alkali-Treated Titanium with Nanonetwork Structures

Yin, Derong, Hong, Yonglong, Chen, Luyuan, Komasa, Satoshi, Yang, Yuanyuan, Zhang, Honghao, Yan, Sifan, Nishizaki, Hiroshi, Kusumoto, Tetsuji, Sui, Wen, Kawazoe, Takayoshi, Okazaki, Joji

Journal:

Journal of Nanomaterials

Year:

2020

File:

PDF, 2.65 MB

2020

16

An improved potential energy curve for the C1Πu state of H2

Jacek Komasa, Ajit J. Thakkar

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 267 KB

english, 1994

17

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

Year:

1994

Language:

english

File:

PDF, 407 KB

english, 1994

18

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

Jacek Komasa, Jacek Rychlewski, William T. Raynes

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 435 KB

english, 1995

19

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

Wojciech Cencek, Jacek Komasa, Jacek Rychlewski

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 301 KB

english, 1995

20

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

Jacek Komasa, Jacek Rychlewski

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 256 KB

english, 1996

21

Spectroscopy and photophysics of flavin-related compounds: 5-deaza-riboflavin

Małgorzata Insińska-Rak, Ewa Sikorska, Jose L. Bourdelande, Igor V. Khmelinskii, Wiesław Prukała, Krzysztof Dobek, Jerzy Karolczak, Isabel F. Machado, Luis F.V. Ferreira, Anna Komasa, David R. Worrall

Journal:

Journal of Molecular Structure

Year:

2006

Language:

english

File:

PDF, 456 KB

english, 2006

22

Molecular structure of 8-hydroxy-1-methylquinolinium iodide hydrate in crystal and solution

Piotr Barczyński, Anna Komasa, Małgorzata Ratajczak-Sitarz, Andrzej Katrusiak, Bogumil Brzezinski

Journal:

Journal of Molecular Structure

Year:

2006

Language:

english

File:

PDF, 303 KB

english, 2006

23

X-ray and spectroscopic studies of the molecular structure of bis(8-oxy-1-methylquinolinium) hydroiodide

Piotr Barczyński, Anna Komasa, Małgorzata Ratajczak-Sitarz, Andrzej Katrusiak, Bogumil Brzezinski

Journal:

Journal of Molecular Structure

Year:

2006

Language:

english

File:

PDF, 368 KB

english, 2006

24

Crystal and molecular structure of 4-carboxypiperidinium chloride (4-piperidinecarboxylic acid hydrochloride)

M. Szafran, A. Komasa, E. Bartoszak-Adamska

Journal:

Journal of Molecular Structure

Year:

2007

Language:

english

File:

PDF, 413 KB

english, 2007

25

X-ray and ab initio studies of the structure, vibrational and NMR spectra of 1-methyl-3-hydroxypyridinium chloride

M. Szafran, A. Komasa, A. Katrusiak, Z. Dega-Szafran, P. Barczyński

Journal:

Journal of Molecular Structure

Year:

2007

Language:

english

File:

PDF, 441 KB

english, 2007

26

DFT, FTIR, Raman and NMR study of 1-methyl-8-oxyquinolinium betaine

M. Szafran, P. Barczyński, A. Komasa, Z. Dega-Szafran

Journal:

Journal of Molecular Structure

Year:

2008

Language:

english

File:

PDF, 303 KB

english, 2008

27

Molecular structure, hydrogen bonding and spectroscopic properties of the complex of piperidine-4-carboxylic acid with chloroacetic acid

A. Komasa, A. Katrusiak, M. Szafran, P. Barczyński, Z. Dega-Szafran

Journal:

Journal of Molecular Structure

Year:

2008

Language:

english

File:

PDF, 464 KB

english, 2008

28

Structural, spectroscopic and theoretical studies of short OHO hydrogen bonds in 2:1 complexes of 1-methyl-6-oxyquinolinium betaine with mineral acids

P. Barczyński, A. Komasa, M. Ratajczak-Sitarz, A. Katrusiak, Z. Dega-Szafran, M. Szafran

Journal:

Journal of Molecular Structure

Year:

2010

Language:

english

File:

PDF, 652 KB

english, 2010

29

Structure and spectroscopic properties of bis(1-carboxyethyl-3-aminopyridinium) hydrobromide monohydrate

I. Kowalczyk, A. Katrusiak, A. Komasa, M. Szafran

Journal:

Journal of Molecular Structure

Year:

2011

Language:

english

File:

PDF, 710 KB

english, 2011

30

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

Year:

2005

Language:

english

File:

PDF, 304 KB

english, 2005

31

Electronic structure and spectral properties of selected trimethyl-alloxazines: Combined experimental and DFT study

Magdalena Bruszyńska, Ewa Sikorska, Anna Komasa, Igor Khmelinskii, Luis F.V. Ferreira, Jordi Hernando, Jerzy Karolczak, Maciej Kubicki, Jose L. Bourdelande, Marek Sikorski

Journal:

Chemical Physics

Year:

2009

Language:

english

File:

PDF, 675 KB

english, 2009

32

Gaussian basis sets with the cusp condition

Krzysztof Pachucki, Jacek Komasa

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 155 KB

english, 2004

33

Spectroscopy and photophysics of flavin-related compounds: 3-ethyl-lumiflavin

Ewa Sikorska, Jose R. Herance, Jose L. Bourdelande, Igor V. Khmelinskii, Siân L. Williams, David R. Worrall, Grażyna Nowacka, Anna Komasa, Marek Sikorski

Journal:

Journal of Photochemistry and Photobiology A: Chemistry

Year:

2005

Language:

english

File:

PDF, 183 KB

english, 2005

34

Molecular structure, hydrogen bonding, basicity and spectroscopic properties of 3-hydroxypyridine betaine hydrochloride monohydrate

P. Barczyński, A. Komasa, A. Katrusiak, Z. Dega-Szafran, M. Szafran

Journal:

Journal of Molecular Structure

Year:

2007

Language:

english

File:

PDF, 839 KB

english, 2007

35

Molecular structure of 1,3-bis(carboxymethyl)imidazolium bromide and its betaine form in crystal

Piotr Barczyński, Anna Komasa, Małgorzata Ratajczak-Sitarz, Andrzej Katrusiak, Adam Huczyński, Bogumil Brzezinski

Journal:

Journal of Molecular Structure

Year:

2008

Language:

english

File:

PDF, 442 KB

english, 2008

36

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

Year:

2005

Language:

english

File:

PDF, 197 KB

english, 2005

37

Lower bounds to the dynamic dipole polarizability of beryllium

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 108 KB

english, 2002

38

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

Year:

1998

Language:

english

File:

PDF, 82 KB

english, 1998

39

Adiabatic corrections of the helium dimer from exponentially correlated Gaussian functions

Jacek Komasa, Wojciech Cencek, Jacek Rychlewski

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 88 KB

english, 1999

40

Hydrogen bonding and proton localization in complexes of carboxybetaines with phenols and carboxylic acids

Zofia Dega-Szafran, Anna Komasa, Monika Grundwald-Wyspiańska, Mirosław Szafran, Grzegorz Buczak, Andrzej Katrusiak

Journal:

Journal of Molecular Structure

Year:

1997

Language:

english

File:

PDF, 616 KB

english, 1997

41

Molecular structures and hydrogen bonding in the 1 : 1 and 1 : 2 complexes of pyridine betaine with 2,6-dichloro-4-nitrophenol; an example of strongly coupled hydrogen bonds, OH⋯OCOH⋯O−

Miroslław Szafran, Zofia Dega-Szafran, Grzegorz Buczak, Andrzej Katrusiak, Marek J. Potrzebowski, Anna Komasa

Journal:

Journal of Molecular Structure

Year:

1997

Language:

english

File:

PDF, 850 KB

english, 1997

42

Solving quantum-mechanical problems on parallel systems

Jacek Komasa, Jacek Rychlewski

Journal:

Parallel Computing

Year:

2000

Language:

english

File:

PDF, 195 KB

english, 2000

43

Obituary: Jacek Rychlewski (1947–2003)

Grzegorz Chalasinski, Bogumil Jeziorski, Jacek Komasa, Jerzy Konarski

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 49 KB

english, 2004

44

Structure of 3,4-dicarboxy-1-methylpyridinium inner salt studied by X-ray diffraction, DFT calculations, FTIR, Raman and NMR spectra

P. Barczyński, A. Komasa, M. Ratajczak-Sitarz, A. Katrusiak, Z. Dega-Szafran, M. Szafran

Journal:

Journal of Molecular Structure

Year:

2011

Language:

english

File:

PDF, 618 KB

english, 2011

45

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

Year:

2011

Language:

english

File:

PDF, 354 KB

english, 2011

46

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

Year:

2000

Language:

english

File:

PDF, 99 KB

english, 2000

47

21P state of Be from exponentially correlated Gaussian functions

Jacek Komasa, Jacek Rychlewski

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 87 KB

english, 2001

48

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

Year:

2012

Language:

english

File:

PDF, 1.24 MB

english, 2012

49

Accurate Heitler-London interaction energy for He2

Jacek Komasa, Ajit J. Thakkar

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 521 KB

english, 1995

50

Structure of methyl 4-(trimethylammonium)benzoate iodide studied by X-ray diffraction, DFT calculations, NMR and FTIR spectra

M. Szafran, A. Katrusiak, Z. Dega-Szafran, A. Komasa, I. Kowalczyk

Journal:

Journal of Molecular Structure

Year:

2011

Language:

english

File:

PDF, 618 KB

english, 2011

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