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1

Vibrational spectra of furan, pyrrole, and thiophene from a density functional theory anharmonic force field

Rudolf Burcl, Nicholas C Handy, Stuart Carter

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2003

Language:

english

File:

PDF, 289 KB

english, 2003

2

Study of PRIMAVERA steel samples by positron annihilation spectroscopy technique II – Lifetime measurements

V. Krsjak, V. Grafutin, O. Ilyukhina, R. Burcl, A. Ballesteros, P. Hähner

Journal:

Journal of Nuclear Materials

Year:

2012

Language:

english

File:

PDF, 762 KB

english, 2012

3

Integrated analysis of WWER-440 RPV weld re-embrittlement after annealing

A. Kryukov, L. Debarberis, A. Ballesteros, V. Krsjak, R. Burcl, S.V. Rogozhkin, A.A. Nikitin, A.A. Aleev, A.G. Zaluzhnyi, V.I. Grafutin, O. Ilyukhina, Yu V. Funtikov, A. Zeman

Journal:

Journal of Nuclear Materials

Year:

2012

Language:

english

File:

PDF, 1.78 MB

english, 2012

4

Bound and quasi-bound states of the LiFH van der Waals molecule

R. Burcl, P. Piecuch, V. Špirko, O. Bludský

Journal:

International Journal of Quantum Chemistry

Year:

2000

Language:

english

File:

PDF, 1.37 MB

english, 2000

5

Infrared intensities from the Multimode code

Rudolf Burcl, Stuart Carter, Nicholas C. Handy

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 208 KB

english, 2003

6

Can NO2+ exist in bent or cyclic forms?

A.K Füzéry, R Burcl, L.L Torday, P Császár, O Farkas, A Perczel, M.A Zamora, J.G Papp, B Penke, P Piecuch, I.G Csizmadia

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 194 KB

english, 2001

7

Study of excited states of furan and pyrrole by time-dependent density functional theory

Rudolf Burcl, Roger D. Amos, Nicholas C. Handy

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 216 KB

english, 2002

8

Anharmonic frequencies and Berry pseudorotation motion in PF5

Andrea Caligiana, Vincenzo Aquilanti, Rudolf Burcl, Nicholas C. Handy, David P. Tew

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 212 KB

english, 2003

9

On the representation of potential energy surfaces of polyatomic molecules in normal coordinates: II. Parameterisation of the force field

Rudolf Burcl, Stuart Carter, Nicholas C Handy

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 191 KB

english, 2003

10

Bound and quasi-bound states of the Li⋯FH van der Waals molecule: The effects of the potential energy surface and of the basis set superposition error

R. Burcl, P. Piecuch, V. Špirko, O. Bludský

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 505 KB

english, 2002

11

Ab initio calculations and modeling of three-body forces in Ar2H2O

Rudolf Burcl, M. M. Szczȩśniak, Jacek Kłos, Grzegorz Chałasiński, Sławomir M. Cybulski

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 290 KB

english, 2002

12

Ab initiostudy on the methanol-water cation radical potential energy surface

Rudolf Burcl, Pavel Hobza

Journal:

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

Year:

1993

Language:

english

File:

PDF, 483 KB

english, 1993

13

Study of PRIMAVERA steel samples by a positron annihilation spectroscopy technique

V. Grafutin, O. Ilyukhina, V. Krsjak, R. Burcl, P. Hähner, D. Erak, A. Zeman

Journal:

Journal of Nuclear Materials

Year:

2010

Language:

english

File:

PDF, 643 KB

english, 2010

14

Determination of nanoobject sizes and concentrations in irradiated metals and alloys via positron annihilation spectroscopy

V. I. Grafutin, E. P. Prokop’ev, V. Krsjak, R. Burcl, P. Häehner, A. Zeman, O. V. Ilyukhina, G. G. Myasishcheva, S. P. Timoshenkov, Yu. V. Funtikov, N. O. Khmelevsky

Journal:

Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques

Year:

2011

Language:

english

File:

PDF, 999 KB

english, 2011

15

Positronics and nanotechnologies: Possibilities of studying nanoobjects in materials and nanomaterials by the method of positron-annihilation spectroscopy

V. I. Grafutin, O. V. Ilyukhina, G. G. Myasishcheva, E. P. Prokopiev, S. P. Timoshenkov, Yu. V. Funtikov, R. Burcl

Journal:

Physics of Atomic Nuclei

Year:

2009

Language:

english

File:

PDF, 681 KB

english, 2009

16

Positron annihilation spectroscopy study of materials for reactor vessels

V. I. Grafutin, E. P. Prokop’ev, V. Krsjak, R. Burcl, P. Hähner, A. Zeman, O. V. Ilyukhina, D. Erak, M. A. Mogilevskyi, G. G. Myasischeva, Yu. V. Funtikov

Journal:

Physics of Atomic Nuclei

Year:

2011

Language:

english

File:

PDF, 778 KB

english, 2011

17

Possibilities of studying nanoobjects in porous silicon and silicon substrates irradiated with protons by positron annihilation spectroscopy

R. Burcl, V. I. Grafutin, O. V. Ilyukhina, G. G. Myasishcheva, E. P. Prokop’ev, S. P. Timoshenkov, Yu. V. Funtikov

Journal:

Physics of the Solid State

Year:

2010

Language:

english

File:

PDF, 186 KB

english, 2010

18

Strained unsaturated molecules. Theoretical study of acyclic and cyclic cumulenes and acetylenes

Rudolf Zahradník, Pavel Hobza, Rudolf Burcl, B. Andes Hess Jr.

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1994

Language:

english

File:

PDF, 831 KB

english, 1994

19

On the role of bond functions in interaction energy calculations: Ar⋅⋅⋅HCl, Ar⋅⋅⋅H2O, (HF)2

Burcl, Rudolf, Chal̸asiński, Grzegorz, Bukowski, Robert, Szczȩśniak, Mal̸gorzata M.

Journal:

The Journal of Chemical Physics

Year:

1995

Language:

english

File:

PDF, 512 KB

english, 1995

20

RG+Cl([sup 2]P) (RG=He, Ne, Ar) interactions: Ab initio potentials and collision properties

Burcl, R., Krems, R. V., Buchachenko, A. A., Szczȩśniak, M. M., Chal̸asiński, G., Cybulski, S. M.

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 466 KB

english, 1998

21

Rotational Barriers in Azobenzene and Azonaphthalene

Klug, Rebecca L., Burcl, Rudolf

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.83 MB

english, 2010

22

Reply to “Comment on ‘Rotational Barriers in Azobenzene and Azonaphthalene’”

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 640 KB

english, 2011

23

Infrared intensities of furan, pyrrole and thiophene: beyond the double harmonic approximation

Burcl, Rudolf, Carter, Stuart, Handy, Nicholas C.

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 198 KB

english, 2004

24

Ab initio study of the phenol-water cation radical

Hobza, Pavel, Burcl, Rudolf, Špirko, Vladimír, Dopfer, Otto, Müller-Dethlefs, Klaus, Schlag, Edward W.

Journal:

The Journal of Chemical Physics

Year:

1994

Language:

english

File:

PDF, 873 KB

english, 1994

25

A three-dimensional potential energy surface for He+Cl[sub 2] (B [sup 3]Π[sub 0u[sup +]]): Ab initio calculations and a multiproperty fit

Williams, Jason, Rohrbacher, Andreas, Seong, Jeonghee, Marianayagam, Neelan, Janda, Kenneth C., Burcl, Rudolf, Szcześniak, M. M., Chałasiński, Grzegorz, Cybulski, Sławomir M., Halberstadt, Nadine

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 458 KB

english, 1999

26

Partitioning of interaction energy in van der Waals complexes involving excited state species: The He(1S)+Cl2(B 3Πu) interaction

Cybulski, Sl̸awomir M., Burcl, Rudolf, Chal̸asiński, Grzegorz, Szczȩśniak, M. M.

Journal:

The Journal of Chemical Physics

Year:

1995

Language:

english

File:

PDF, 484 KB

english, 1995

27

Ab initio potential energy surface for the Ar([sup 1]S)+OH(X[sup 2]Π) interaction and bound rovibrational states

Klos, Jacek, Chalasinski, Grzegorz, Berry, Mary T., Kendall, Rick A., Burcl, Rudolf, Szczesniak, M. M., Cybulski, Slawomir M.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 367 KB

english, 2000

28

Ab initio calculations of the interaction of He with the B [sup 3]Π[sub 0u[sup +]] state of Cl2 as a function of the Cl2 internuclear separation

Rohrbacher, Andreas, Williams, Jason, Janda, Kenneth C., Cybulski, Sl̸awomir M., Burcl, Rudolf, Szczȩśniak, M. M., Chal̸asiński, Grzegorz, Halberstadt, Nadine

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 422 KB

english, 1997

29

Towards an analytical three-body potential of Ar2Cl−

Burcl, R., Cybulski, S. M., Szczęśniak, M. M., Chal̸asiński, G.

Journal:

The Journal of Chemical Physics

Year:

1995

Language:

english

File:

PDF, 468 KB

english, 1995

30

Ab initio study of the O2(X 3Σ−g)+He(1S) van der Waals cluster

Cybulski, Sl̸awomir M., Burcl, Rudolf, Szczȩśniak, Mal̸gorzata M., Chal̸asiński, Grzegorz

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 378 KB

english, 1996

31

Interactions Between Amino Groups in DNA. An Ab Initio Study and a Comparison with Empirical Potentials

Sponer, J., Burcl, R., Hobza, P.

Journal:

Journal of Biomolecular Structure and Dynamics

Year:

1994

Language:

english

File:

PDF, 966 KB

english, 1994

32

Radioactive Waste Management and Contaminated Site Clean-Up || Radioactive waste (RAW) categories, characterization and processing route selection

Year:

2013

Language:

english

File:

PDF, 174 KB

english, 2013

33

Cold Crucible Vitrification of NPP Operational Waste

Lifanov, Feodor A., Ojovan, Michael I., Stefanovsky, Sergey V., Burcl, Rudolf

Journal:

MRS Proceedings

Year:

2002

Language:

english

File:

PDF, 104 KB

english, 2002

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