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  • Ludwik Adamowicz
2020

Eu@C86 isomers: Calculated relative populations

Slanina, Z., Uhlík, F., Bao, L., Akasaka, T., Lu, X. & Adamowicz, L., Jan 1 2020, (Accepted/In press) In : Fullerenes Nanotubes and Carbon Nanostructures.

Research output: Contribution to journalArticle

Low-temperature sensibilization of naphthalene phosphorescence using ortho-bromobenzophenone

Zloba, D. I., Pyshkin, O. S., Strzhemechny, M. A., Stepanian, S. G., Adamowicz, L. & Buravtseva, L. M., Jan 1 2020, In : Low Temperature Physics. 46, 1

Research output: Contribution to journalArticle

Rich structural topology of the anion formed by the complex of acetonitrile with two water molecules

Stepanian, S. G. & Adamowicz, L., Feb 2020, In : Chemical Physics Letters. 740, 137082.

Research output: Contribution to journalArticle

The effect of matrices on the low-temperature IR spectra of a formic acid molecule isolated in inert gas crystals

Stepanian, S. G. & Adamowicz, L., Feb 1 2020, In : Low Temperature Physics. 46, 2, p. 155-164 10 p.

Research output: Contribution to journalArticle

The effect of matrices on the low-temperature IR spectra of formic acid molecule isolated in inert gas crystals

Stepanian, S. G. & Adamowicz, L., Jan 1 2020, In : Fizika Nizkikh Temperatur. 46, 2, p. 192-203 12 p.

Research output: Contribution to journalArticle

2019

Benchmark rovibrational linelists and einstein a-coefficients for the primordial molecules and isotopologues

Amaral, P. H. R., Diniz, L. G., Jones, K. A., Stanke, M., Alijah, A., Adamowicz, L. & Mohallem, J. R., Jun 20 2019, In : Astrophysical Journal. 878, 2, 95.

Research output: Contribution to journalArticle

Calculated relative populations for the Eu@C 82 isomers

Slanina, Z., Uhlík, F., Bao, L., Akasaka, T., Lu, X. & Adamowicz, L., Jul 1 2019, In : Chemical Physics Letters. 726, p. 29-33 5 p.

Research output: Contribution to journalArticle

3 Scopus citations

Calculations of the Lu 3 N@C 80 two-isomer equilibrium

Slanina, Z., Uhlík, F., Feng, L., Akasaka, T., Lu, X. & Adamowicz, L., Jan 1 2019, In : Fullerenes Nanotubes and Carbon Nanostructures.

Research output: Contribution to journalArticle

Calculations of the relative populations of Lu@C isomers

Slanina, Z., Uhlík, F., Shen, W., Akasaka, T., Lu, X. & Adamowicz, L., Jan 1 2019, In : Fullerenes Nanotubes and Carbon Nanostructures.

Research output: Contribution to journalArticle

2 Scopus citations

Computational modeling of the Ce@C82 metallofullerene isomeric composition

Slanina, Z., Uhlík, F., Akasaka, T., Lu, X. & Adamowicz, L., Jan 1 2019, In : ECS Journal of Solid State Science and Technology. 8, 12, p. M118-M121

Research output: Contribution to journalArticle

Open Access

Ground and excited S 1 states of the beryllium atom

Hornyák, I., Adamowicz, L. & Bubin, S., Sep 4 2019, In : Physical Review A. 100, 3, 032504.

Research output: Contribution to journalArticle

1 Scopus citations

Interaction of Single Walled Carbon Nanotube with Graphene: Quantum-Chemical Calculation and Molecular Dynamics Study

Karachevtsev, M., Stepanian, S., Karachevtsev, V. & Adamowicz, L., Sep 2019, Proceedings of the 2019 IEEE 9th International Conference on Nanomaterials: Applications and Properties, NAP 2019. Institute of Electrical and Electronics Engineers Inc., 9075621. (Proceedings of the 2019 IEEE 9th International Conference on Nanomaterials: Applications and Properties, NAP 2019).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Non-adiabatic effects in the H+3 spectrum

Amaral, P. H. R., Stanke, M., Adamowicz, L., Diniz, L. G., Mohallem, J. R. & Alijah, A., Sep 23 2019, In : Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. 377, 2154, 20180411.

Research output: Contribution to journalArticle

2 Scopus citations

Nucleoside conformers in lowerature argon matrices: Fourier transform IR spectroscopy of isolated thymidine and deuterothymidine molecules and quantum-mechanical calculations

Ivanov, A. Y., Stepanian, S. G., Karachevtsev, V. A. & Adamowicz, L., Sep 1 2019, In : Low Temperature Physics. 45, 9, p. 1181-1191 11 p.

Research output: Contribution to journalArticle

The 2S Rydberg series of the lithium atom. Calculations with all-electron explicitly correlated Gaussian functions

Bralin, A., Bubin, S., Stanke, M. & Adamowicz, L., Sep 1 2019, In : Chemical Physics Letters. 730, p. 497-505 9 p.

Research output: Contribution to journalArticle

Theoretical modeling of DNA electron hole transport through polypyrimidine sequences: a QM/MM study

Woźniak, A. P., Leś, A. & Adamowicz, L., Apr 1 2019, In : Journal of Molecular Modeling. 25, 4, 97.

Research output: Contribution to journalArticle

Конформеры нуклеозидов в низкотемпературных матрицах аргона: ИК фурье-спектроскопия изолированных молекул тимидина, дейтеротимидина и квантово-механические расчеты

Translated title of the contribution: Nucleoside conformers in the low-temperature argon matrices: FTIR spectroscopy of isolated thymidine, deuterothymidine molecules and quantum mechanical calculationsIvanov, A. Y., Stepanian, S. G., Karachevtsev, V. A. & Adamowicz, L., Jan 1 2019, In : Fizika Nizkikh Temperatur. 45, 9, p. 1181-1191 11 p.

Research output: Contribution to journalArticle

2018

A computational quantum-mechanical model of a molecular magnetic trap

Adamowicz, L., Stanke, M., Tellgren, E. & Helgaker, T., Dec 28 2018, In : Journal of Chemical Physics. 149, 24, 244112.

Research output: Contribution to journalArticle

Calculated relative populations of Sm@C82 isomers

Slanina, Z., Uhlík, F., Feng, L. & Adamowicz, L., May 4 2018, In : Fullerenes Nanotubes and Carbon Nanostructures. 26, 5, p. 233-238 6 p.

Research output: Contribution to journalArticle

4 Scopus citations

Computed stabilization for a giant fullerene endohedral: Y2C2@C1(1660)-C108

Slanina, Z., Uhlík, F., Pan, C., Akasaka, T., Lu, X. & Adamowicz, L., Oct 16 2018, In : Chemical Physics Letters. 710, p. 147-149 3 p.

Research output: Contribution to journalArticle

8 Scopus citations

Cyclic water-trimer encapsulation into D2(22)-C84 fullerene

Slanina, Z., Uhlík, F., Nagase, S., Akasaka, T., Lu, X. & Adamowicz, L., Mar 1 2018, In : Chemical Physics Letters. 695, p. 245-248 4 p.

Research output: Contribution to journalArticle

Graphene induced molecular flattening of meso-5,10,15,20-tetraphenyl porphyrin: DFT calculations and molecular dynamics simulations

Karachevtsev, V. A., Stepanian, S. G., Karachevtsev, M. V. & Adamowicz, L., Jun 1 2018, In : Computational and Theoretical Chemistry. 1133, p. 1-6 6 p.

Research output: Contribution to journalArticle

3 Scopus citations
4 Scopus citations
2017

A computational characterization of CO@C60

Slanina, Z., Uhlík, F., Nagase, S., Akasaka, T., Adamowicz, L. & Lu, X., Nov 2 2017, In : Fullerenes Nanotubes and Carbon Nanostructures. 25, 11, p. 624-629 6 p.

Research output: Contribution to journalArticle

5 Scopus citations
4 Scopus citations

Binding of Polycitydylic Acid to Graphene Oxide: Spectroscopic Study and Computer Modeling

Karachevtsev, M. V., Stepanian, S. G., Ivanov, A. Y., Leontiev, V. S., Valeev, V. A., Lytvyn, O. S., Adamowicz, L. & Karachevtsev, V. A., Aug 24 2017, In : Journal of Physical Chemistry C. 121, 33, p. 18221-18233 13 p.

Research output: Contribution to journalArticle

12 Scopus citations

Comparison of noncovalent interactions of zigzag and armchair carbon nanotubes with heterocyclic and aromatic compounds: Imidazole and benzene, imidazophenazines, and tetracene

Zarudnev, E. S., Stepanian, S. G., Adamowicz, L., Leontiev, V. S. & Karachevtsev, V. A., Feb 1 2017, In : Chemical Physics. 483-484, p. 68-77 10 p.

Research output: Contribution to journalArticle

4 Scopus citations

Computational comparison of the water-dimer encapsulations into D2(22)-C84 and D2d(23)-C84

Slanina, Z., Uhlík, F., Nagase, S., Akasaka, T., Adamowicz, L. & Lu, X., Jan 1 2017, In : ECS Journal of Solid State Science and Technology. 6, 6, p. M3113-M3115

Research output: Contribution to journalArticle

2 Scopus citations

Configuration and energy landscape of the benzonitrile anion

Kirnosov, N. & Adamowicz, L., May 16 2017, In : Chemical Physics Letters. 676, p. 32-38 7 p.

Research output: Contribution to journalArticle

1 Scopus citations

Eu@C72: Computed comparable populations of two non-IPR isomers

Slanina, Z., Uhlík, F., Nagase, S., Akasaka, T., Adamowicz, L. & Lu, X., Jul 1 2017, In : Molecules. 22, 7, 1053.

Research output: Contribution to journalArticle

8 Scopus citations

Explicitly-correlated non-born-oppenheimer calculations of the HD molecule in a strong magnetic field

Adamowicz, L., Stanke, M., Tellgren, E. & Helgaker, T., Aug 16 2017, In : Chemical Physics Letters. 682, p. 87-90 4 p.

Research output: Contribution to journalArticle

1 Scopus citations

L1-regularisation of the coupled-cluster solutions

Ivanov, V. V., Berdnyk, M. I. & Adamowicz, L., Aug 1 2017, (Accepted/In press) In : Molecular Physics. p. 1-11 11 p.

Research output: Contribution to journalArticle

Lowest S 2 Electronic Excitations of the Boron Atom

Bubin, S. & Adamowicz, L., Jan 27 2017, In : Physical review letters. 118, 4, 043001.

Research output: Contribution to journalArticle

6 Scopus citations

New cardioprotective agent flokalin and its supramolecular complexes with target amino acids: An integrated mass-spectrometry and quantum-chemical study

Pashynska, V., Stepanian, S., Gömöry, Á., Vékey, K. & Adamowicz, L., Oct 15 2017, In : Journal of Molecular Structure. 1146, p. 441-449 9 p.

Research output: Contribution to journalArticle

2 Scopus citations

Non-Born-Oppenheimer calculations of the rovibrational spectrum of H2 excited to the second rotational level

Jones, K., Formanek, M. & Adamowicz, L., Feb 1 2017, In : Chemical Physics Letters. 669, p. 188-191 4 p.

Research output: Contribution to journalArticle

3 Scopus citations
1 Scopus citations

Sc2O@C78: Calculations of the yield ratio for two observed isomers

Slanina, Z., Uhlík, F., Feng, L. & Adamowicz, L., Feb 1 2017, In : Fullerenes Nanotubes and Carbon Nanostructures. 25, 2, p. 124-127 4 p.

Research output: Contribution to journalArticle

7 Scopus citations

Stability issues in computational screening of carbon nanostructures: illustrations on La endohedrals

Slanina, Z., Uhlík, F., Adamowicz, L., Akasaka, T., Nagase, S. & Lu, X., Nov 22 2017, In : Molecular Simulation. 43, 17, p. 1472-1479 8 p.

Research output: Contribution to journalArticle

6 Scopus citations
2016

Accurate dipole moment curve and non-adiabatic effects on the high resolution spectroscopic properties of the LiH molecule

Diniz, L. G., Kirnosov, N., Alijah, A., Mohallem, J. R. & Adamowicz, L., Apr 1 2016, In : Journal of Molecular Spectroscopy. 322, p. 22-28 7 p.

Research output: Contribution to journalArticle

6 Scopus citations
6 Scopus citations

Calculations of the water-dimer encapsulations into C 84

Slanina, Z., Uhlík, F., Lu, X., Akasaka, T., Lemke, K. H., Seward, T. M., Nagase, S. & Adamowicz, L., Jan 2 2016, In : Fullerenes Nanotubes and Carbon Nanostructures. 24, 1, p. 1-7 7 p.

Research output: Contribution to journalArticle

8 Scopus citations

Charge asymmetry and rovibrational excitations of HD+

Jones, K., Kirnosov, N., Sharkey, K. L. & Adamowicz, L., Apr 1 2016, (Accepted/In press) In : Molecular Physics. p. 1-22 22 p.

Research output: Contribution to journalArticle

3 Scopus citations

Computational and photoelectron spectroscopic study of the dipole-bound anions, indole(H2O)1,2-

Buytendyk, A. M., Buonaugurio, A. M., Xu, S. J., Nilles, J. M., Bowen, K. H., Kirnosov, N. & Adamowicz, L., Jul 14 2016, In : Journal of Chemical Physics. 145, 2, 024301.

Research output: Contribution to journalArticle

9 Scopus citations

Computed Relative Populations of D2(22)-C84 Endohedrals with Encapsulated Monomeric and Dimeric Water

Slanina, Z., Uhlík, F., Nagase, S., Lu, X., Akasaka, T. & Adamowicz, L., Apr 18 2016, In : ChemPhysChem. 17, 8, p. 1109-1111 3 p.

Research output: Contribution to journalArticle

5 Scopus citations

Effect of low-temperature argon matrices on IR spectra and structure of flexible N-acetylglycine molecules

Stepanian, S. G., Ivanov, A. Y. & Adamowicz, L., Dec 1 2016, In : Fizika Nizkikh Temperatur. 42, 12, p. 1492-1502 11 p.

Research output: Contribution to journalArticle

1 Scopus citations

Effect of low-temperature argon matrices on the IR spectra and structure of flexible N-acetylglycine molecules

Stepanian, S. G., Ivanov, A. Y. & Adamowicz, L., Dec 1 2016, In : Low Temperature Physics. 42, 12, p. 1167-1174 8 p.

Research output: Contribution to journalArticle

3 Scopus citations