Research Output

  • 73 Article
  • 3 Conference contribution
  • 2 Meeting Abstract
  • 1 Doctoral Thesis
2020

A brief visit to the BeCl2/ZnCl2 system and the prediction of a new polymorph of ZnCl2

Deubner, H. L., Bandemehr, J., Karttunen, A. J. & Kraus, F., 25 Jun 2020, In : Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences.

Research output: Contribution to journalArticleScientificpeer-review

A recycling process for thermoelectric devices developed with the support of statistical entropy analysis

Velázquez-Martinez, O., Kontomichalou, A., Santasalo-Aarnio, A., Reuter, M., Karttunen, A. J., Karppinen, M. & Serna-Guerrero, R., Aug 2020, In : Resources, Conservation and Recycling. 159, 104843.

Research output: Contribution to journalArticleScientificpeer-review

Atomic/molecular layer deposition and electrochemical performance of dilithium 2-aminoterephthalate

Heiska, J., Nisula, M., Rautama, E-L., Karttunen, A. J. & Karppinen, M., 7 Feb 2020, In : Dalton Transactions. 49, 5, p. 1591-1599 9 p.

Research output: Contribution to journalArticleScientificpeer-review

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4 Citations (Scopus)
8 Downloads (Pure)

Borate Hydrides as a New Material Class : Structure, Computational Studies, and Spectroscopic Investigations on Sr5(BO3)3H and Sr5(11BO3)3D

Wylezich, T., Valois, R., Suta, M., Mutschke, A., Ritter, C., Meijerink, A., Karttunen, A. J. & Kunkel, N., 15 Jun 2020, In : Chemistry - A European Journal. 10 p.

Research output: Contribution to journalArticleScientificpeer-review

Open Access

Complexes featuring a linear [N≡U≡N] core isoelectronic to the uranyl cation

Rudel, S. S., Deubner, H. L., Müller, M., Karttunen, A. J. & Kraus, F., 3 Aug 2020, In : NATURE CHEMISTRY. 13 p.

Research output: Contribution to journalArticleScientificpeer-review

Compressive Properties of Micro-spherical SiO2 Particles

Hellsten, N., Karttunen, A., Engblom, C., Reznichenko, A. & Rantala, E., 2020, Advances in Powder and Ceramic Materials Science. p. 57-66 (The Minerals, Metals & Materials Series).

Research output: Chapter in Book/Report/Conference proceedingConference contributionScientificpeer-review

Cs[Cl3F10]A Propeller-Shaped [Cl3F10] Anion in a Peculiar A[5]B[5] Structure Type: A Propeller-Shaped [Cl3F10] Anion in a Peculiar A[5]B[5] Structure Type

Scheibe, B., Karttunen, A. J., Müller, U. & Kraus, F., 30 Jun 2020, In : Angewandte Chemie - International Edition. 5 p.

Research output: Contribution to journalArticleScientificpeer-review

Open Access

Electronic band structures of pristine and chemically modified cellulose allomorphs

Srivastava, D., Kuklin, M. S., Ahopelto, J. & Karttunen, A. J., 1 Sep 2020, In : Carbohydrate Polymers. 243, 116440.

Research output: Contribution to journalArticleScientificpeer-review

Evolutionary Algorithm-based Crystal Structure Prediction for Gold(I) Fluoride

Eklund, K., Kuklin, M. S., Kraus, F. & Karttunen, A. J., 1 Jan 2020, (Accepted/In press) In : ChemPhysChem.

Research output: Contribution to journalArticleScientificpeer-review

Fe3Se4 : a possible ferrimagnetic half-metal?

Tewari, G. C., Srivastava, D., Pohjonen, R., Mustonen, O., Karttunen, A. J., Linden, J. & Karppinen, M., 28 Oct 2020, In : Journal of physics: Condensed matter. 32, 45, 6 p., 455801.

Research output: Contribution to journalArticleScientificpeer-review

Key Role of Defects in Thermoelectric Performance of TiMSn (M = Ni, Pd, and Pt) Half-Heusler Alloys

Dasmahapatra, A., Daga, L. E., Karttunen, A. J., Maschio, L. & Casassa, S., 16 Jul 2020, In : Journal of Physical Chemistry C. 124, 28, p. 14997-15006 10 p.

Research output: Contribution to journalArticleScientificpeer-review

Lattice thermal conductivity of NaCoO2and LiCoO2intercalation materials studied by hybrid density functional theory

Mattila, N. & Karttunen, A. J., Jul 2020, In : Materials Research Express. 7, 7, 12 p., 075502.

Research output: Contribution to journalArticleScientificpeer-review

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Photochemical Synthesis of Tungsten Pentafluoride, WF5

Stene, R., Scheibe, B., Ivlev, S. I., Karttunen, A. J., Petry, W. & Kraus, F., 25 May 2020, In : Zeitschrift fur Anorganische und Allgemeine Chemie.

Research output: Contribution to journalArticleScientificpeer-review

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Rb2[U(NH2)6], a Rubidium Hexaamidouranate(IV) obtained from the Reaction of UI3 with RbNH2 in Anhydrous Ammonia

Rudel, S. S., Karttunen, A. J. & Kraus, F., Apr 2020, In : Zeitschrift fur Anorganische und Allgemeine Chemie.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
Open Access

Speciation of Be2+in acidic liquid ammonia and formation of tetra- and octanuclear beryllium amido clusters

Müller, M., Karttunen, A. J. & Buchner, M. R., 7 Jun 2020, In : Chemical Science. 11, 21, p. 5415-5422 8 p.

Research output: Contribution to journalArticleScientificpeer-review

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Synthesis and Characterization of A[W2O2F9] (A = Li – Cs)

Stene, R. E., Scheibe, B., Karttunen, A. J., Petry, W. & Kraus, F., 1 May 2020, In : European Journal of Inorganic Chemistry. 11 p.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
2 Citations (Scopus)

Synthesis and Characterization of the Tetrafluoridochlorates(III) A[ClF4] (A = K, Rb, Cs)

Scheibe, B., Ivlev, S. I., Karttunen, A. J. & Kraus, F., 16 Apr 2020, In : European Journal of Inorganic Chemistry. 2020, 14, p. 1319-1324 6 p.

Research output: Contribution to journalArticleScientificpeer-review

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3 Citations (Scopus)
18 Downloads (Pure)

Tailoring phonon modes of few-layered MoS2 by in-plane electric field

Mitra, S., Srivastava, D., Singha, S. S., Dutta, S., Satpati, B., Karppinen, M., Ghosh, A. & Singha, A., 30 Apr 2020, In : npj 2D Materials and Applications. 4, 1, 6.

Research output: Contribution to journalArticleScientificpeer-review

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22 Downloads (Pure)

The Crystal Structure of MnF3 Revisited

Bandemehr, J., Stoll, C., Heymann, G., Ivlev, S. I., Karttunen, A. J., Conrad, M., Huppertz, H. & Kraus, F., 22 Apr 2020, In : Zeitschrift fur Anorganische und Allgemeine Chemie. 8 p.

Research output: Contribution to journalArticleScientificpeer-review

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33 Downloads (Pure)

Toward Atomic-Scale Inorganic Double Helices via Carbon Nanotube Matrices - Induction of Chirality to Carbon Nanotubes

Pielmeier, M. R. P., Karttunen, A. J. & Nilges, T., 18 Jun 2020, In : Journal of Physical Chemistry C. 124, 24, p. 13338-13347 10 p.

Research output: Contribution to journalArticleScientificpeer-review

2019

A Facile Molecular Machine: Optically Triggered Counterion Migration by Charge Transfer of Linear Donor-π-Acceptor Phosphonium Fluorophores

Belyaev, A., Cheng, Y. H., Liu, Z. Y., Karttunen, A. J., Chou, P. T. & Koshevoy, I. O., 1 Jan 2019, In : Angewandte Chemie - International Edition.

Research output: Contribution to journalArticleScientificpeer-review

4 Citations (Scopus)

Alkuainetaulukon 150-vuotisjuhlavuosi vuonna 2019

Karttunen, A., 24 Apr 2019, In : Dimensio.

Research output: Contribution to journalArticleProfessional

Open Access

An Unprecedented Fully H-Substituted Phosphate Hydride Sr5(PO4)3H Expanding the Apatite Family

Mutschke, A., Wylezich, T., Ritter, C., Karttunen, A. J. & Kunkel, N., 19 Nov 2019, In : European Journal of Inorganic Chemistry. p. 5073-5076 4 p.

Research output: Contribution to journalArticleScientificpeer-review

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2 Citations (Scopus)
24 Downloads (Pure)

A Revised Structure Model for the UCl 6 Structure Type, Novel Modifications of UCl 6 and UBr 5 , and a Comment on the Modifications of Protactinium Pentabromides

Deubner, H. L., Rudel, S. S., Sachs, M., Pietzonka, C., Karttunen, A. J., Ivlev, S. I., Müller, M., Conrad, M., Müller, U. & Kraus, F., 2 May 2019, In : Chemistry - A European Journal. 25, 25, p. 6402-6411 10 p.

Research output: Contribution to journalArticleScientificpeer-review

3 Citations (Scopus)

Binary Lead Fluoride Pb3F8

Deubner, H. L., Sachs, M., Bandemehr, J., Ivlev, S. I., Karttunen, A. J., Kachel, S. R., Klein, B. P., Ruppenthal, L., Schöniger, M., Krug, C. K., Herritsch, J., Gottfried, J. M., Aman, J. N. M., Schmedt auf der Günne, J. & Kraus, F., 2019, In : Chemistry - A European Journal.

Research output: Contribution to journalArticleScientificpeer-review

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1 Citation (Scopus)
68 Downloads (Pure)

CRYSTAL STRUCTURE OF INCOMMENSURATELY MODULATED beta-NABRF(4)

Ivlev, S., Petricek, V., Conrad, M., Karttunen, A. & Kraus, F., 2019, In : Acta crystallographica. Section A. 75, p. E383-E383 1 p.

Research output: Contribution to journalMeeting AbstractScientificpeer-review

Crystal Structures of α- And β-Nitrogen Trifluoride

Ivlev, S. I., Conrad, M., Hoelzel, M., Karttunen, A. J. & Kraus, F., 6 May 2019, In : Inorganic Chemistry. 58, 9, p. 6422-6430 9 p.

Research output: Contribution to journalArticleScientificpeer-review

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Evolutionary Algorithm-Based Crystal Structure Prediction for Copper (I) Fluoride

Kuklin, M., Maschio, L., Usvyat, D., Kraus, F. & Karttunen, A., 2 Sep 2019, In : Chemistry - A European Journal. 25, 49, p. 111528-111537

Research output: Contribution to journalArticleScientificpeer-review

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1 Citation (Scopus)
16 Downloads (Pure)

F-bridged Anions of Bromine and Gold: Predictions of Unexpected Behavior

Linnera, J., Ivlev, S. I., Kraus, F. & Karttunen, A. J., 15 Feb 2019, In : Zeitschrift fur Anorganische und Allgemeine Chemie. 645, 3, p. 284-291 8 p.

Research output: Contribution to journalArticleScientificpeer-review

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3 Citations (Scopus)
4 Downloads (Pure)

Fermi surface topology and large magnetoresistance in the topological semimetal candidate PrBi

Vashist, A., Gopal, R. K., Srivastava, D., Karppinen, M. & Singh, Y., 17 Jun 2019, In : Physical Review B. 99, 24, 9 p., 245131.

Research output: Contribution to journalArticleScientificpeer-review

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3 Citations (Scopus)
116 Downloads (Pure)

Half-metallicity in uranium intermetallics: Crystal structure prediction of a high-pressure phase of UCo

Sachs, M., Karttunen, A. J. & Kraus, F., 16 Jan 2019, In : Journal of Physics Condensed Matter. 31, 2, 17 p., 025501.

Research output: Contribution to journalArticleScientificpeer-review

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2 Citations (Scopus)
37 Downloads (Pure)

Isovalent substitution effects on thermoelectric transport properties of CoSbX (X = S, Se, Te) system

Kousar, H. S., Srivastava, D., Karppinen, M. & Tewari, G. C., 9 Oct 2019, In : Journal of physics: Condensed matter. 31, 40, 9 p., 405704.

Research output: Contribution to journalArticleScientificpeer-review

Lattice dynamical properties of antiferromagnetic MnO, CoO, and NiO, and the lattice thermal conductivity of NiO

Linnera, J. & Karttunen, A. J., 21 Oct 2019, In : Physical Review B. 100, 14, 9 p., 144307.

Research output: Contribution to journalArticleScientificpeer-review

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Lattice thermal conductivity of TiS2, ZrS2, and HfS2: Periodic trends studied by dispersion-corrected hybrid density functional methods

Glebko, N. & Karttunen, A. J., 1 Jul 2019, In : Physical Review B. 100, 2, 9 p., 024301.

Research output: Contribution to journalArticleScientificpeer-review

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2 Citations (Scopus)
104 Downloads (Pure)

Lewis Acidic Behavior of MoOF4 towards the Alkali Metal Fluorides in Anhydrous Hydrogen Fluoride Solutions

Stene, R. E., Scheibe, B., Karttunen, A. J., Petry, W. & Kraus, F., 1 Jan 2019, In : European Journal of Inorganic Chemistry. 32, p. 3672-3682

Research output: Contribution to journalArticleScientificpeer-review

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5 Citations (Scopus)
24 Downloads (Pure)

Negative thermal expansion of Cu2O studied by quasi-harmonic approximation and cubic force-constant method

Linnera, J., Erba, A. & Karttunen, A. J., 14 Nov 2019, In : Journal of Chemical Physics. 151, 18, 184109.

Research output: Contribution to journalArticleScientificpeer-review

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Novel method to study volatile trace elements in electric furnace nickel slag cleaning

Hellsten, N., Taskinen, P., Jokilaakso, A. & Latostenmaa, P., 2019, Proceedings EMC 2019. GDMB Verlag GmbH, p. 557-570 14 p.

Research output: Chapter in Book/Report/Conference proceedingConference contributionScientificpeer-review

Open Access
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18 Downloads (Pure)

PbF[Br2F7], a Fluoridobromate(III) of a p-Block Metal

Bandemehr, J., Sachs, M., Ivlev, S. I., Karttunen, A. J. & Kraus, F., 1 Jan 2019, (Accepted/In press) In : European Journal of Inorganic Chemistry. 2020, 1, p. 64-70

Research output: Contribution to journalArticleScientificpeer-review

Open Access
2 Citations (Scopus)

Reactions of KBrF4 with platinum metals

Ivlev, S. I., Malin, A. V., Karttunen, A. J., Ostvald, R. V. & Kraus, F., 1 Feb 2019, In : Journal of Fluorine Chemistry. 218, p. 11-20 10 p.

Research output: Contribution to journalArticleScientificpeer-review

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2 Citations (Scopus)
66 Downloads (Pure)

Silicon clusters with six and seven unsubstituted vertices: Via a two-step reaction from elemental silicon

Schiegerl, L. J., Karttunen, A. J., Klein, W. & Fässler, T. F., 1 Jan 2019, In : Chemical Science. 10, 39, p. 9130-9139 10 p.

Research output: Contribution to journalArticleScientificpeer-review

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2 Citations (Scopus)
40 Downloads (Pure)

Supramolecular Construction of Cyanide-Bridged Re I Diimine Multichromophores

Kisel, K. S., Melnikov, A. S., Grachova, E. V., Karttunen, A. J., Doménech-Carbó, A., Monakhov, K. Y., Semenov, V. G., Tunik, S. P. & Koshevoy, I. O., 4 Feb 2019, In : Inorganic Chemistry. 58, 3, p. 1988-2000 13 p.

Research output: Contribution to journalArticleScientificpeer-review

1 Citation (Scopus)
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2 Citations (Scopus)
12 Downloads (Pure)

The Crystal Structures of α- and β-F 2 Revisited

Ivlev, S. I., Karttunen, A. J., Hoelzel, M., Conrad, M. & Kraus, F., 1 Jan 2019, In : Chemistry - A European Journal. 25, 13, p. 3310-3317 8 p.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
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4 Citations (Scopus)
32 Downloads (Pure)

Towards accurate first principles prediction of thermoelectric efficiency of d-metal oxides

Linnera, J., 2019, Aalto University. 125 p.

Research output: ThesisDoctoral ThesisCollection of Articles

UF 4 and the High-Pressure Polymorph HP-UF 4

Scheibe, B., Bruns, J., Heymann, G., Sachs, M., Karttunen, A. J., Pietzonka, C., Ivlev, S. I., Huppertz, H. & Kraus, F., 28 May 2019, In : Chemistry - A European Journal. 25, 30, p. 7366-7374 9 p.

Research output: Contribution to journalArticleScientificpeer-review

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2018

A Neutron Diffraction and Quantum-Chemical Study of [Mn(ND3)6](N3)2

Ivlev, S. I., Müller, T. G., Karttunen, A. J., Hoelzel, M. & Kraus, F., 11 Jun 2018, In : Zeitschrift fur Anorganische und Allgemeine Chemie. 644, 21, p. 1349-1353

Research output: Contribution to journalArticleScientificpeer-review

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Anionic Siliconoids from Zintl Phases: R3Si9 with Six and R2Si9 2− with Seven Unsubstituted Exposed Silicon Cluster Atoms (R=Si(tBu)2H)

Schiegerl, L. J., Karttunen, A. J., Klein, W. & Fässler, T. F., 20 Dec 2018, In : Chemistry - A European Journal. 24, 72, p. 19171-19174 4 p.

Research output: Contribution to journalArticleScientificpeer-review

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8 Citations (Scopus)
57 Downloads (Pure)

Charged Si9 Clusters in Neat Solids and the Detection of [H2Si9]2− in Solution: A Combined NMR, Raman, Mass Spectrometric, and Quantum Chemical Investigation

Schiegerl, L. J., Karttunen, A. J., Tillmann, J., Geier, S., Raudaschl-Sieber, G., Waibel, M. & Fässler, T. F., 24 Sep 2018, In : Angewandte Chemie - International Edition. 57, 39, p. 12950-12955 6 p.

Research output: Contribution to journalArticleScientificpeer-review

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12 Citations (Scopus)
82 Downloads (Pure)

Crystal Structure Prediction of Magnetic Transition-Metal Oxides by Using Evolutionary Algorithm and Hybrid DFT Methods

Kuklin, M. & Karttunen, A., 1 Nov 2018, In : Journal of Physical Chemistry C. 122, 43, p. 24949-24957

Research output: Contribution to journalArticleScientificpeer-review

Open Access
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2 Citations (Scopus)
290 Downloads (Pure)