المؤلفون: Nina Mattila, Antti J Karttunen

المصدر: Materials Research Express, Vol 7, Iss 7, p 075502 (2020)

مصطلحات موضوعية: Thermal conductivity, Thermoelectrics, Electrode materials, Density functional theory, Metal oxides, Materials of engineering and construction. Mechanics of materials, TA401-492, Chemical technology, TP1-1185

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2053-1591

URL الوصول: https://doaj.org/article/33c7d833d80c4c0ca4bbd1ba8e18b484

المؤلفون: Kim Eklund, Antti J. Karttunen

مصطلحات موضوعية: Biophysics, Medicine, Physiology, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, temperature atomic displacements, density functional theory, computationally relatively straightforward, requires phonon anharmonicity, describe phonon anharmonicity, consistent phonon theory, anharmonic phonon dispersions, efficient approach offers, berry phase approach, anharmonic crystalline ferroelectrics, primary pyroelectric coefficient, novel pyroelectric materials, 3 , tetragonal ferroelectrics batio, phonon properties, perovskite ferroelectrics, computational approach, tetragonal polymorphs, pyroelectric properties, pyroelectric effect, pyroelectric coefficients, use self, obtain finite, microelectronic applications

Relation: https://figshare.com/articles/journal_contribution/Pyroelectric_Effect_in_Tetragonal_Ferroelectrics_BaTiO_sub_3_sub_and_KNbO_sub_3_sub_Studied_with_Density_Functional_Theory/24476435

الاتاحة: https://doi.org/10.1021/acs.jpcc.3c05513.s001
https://figshare.com/articles/journal_contribution/Pyroelectric_Effect_in_Tetragonal_Ferroelectrics_BaTiO_sub_3_sub_and_KNbO_sub_3_sub_Studied_with_Density_Functional_Theory/24476435

المؤلفون: Robert J. Spranger (14375555), Holger Kirchhain (3711862), Tassilo M. F. Restle (14375558), Jasmin V. Dums (4379926), Antti J. Karttunen (1586059), Leo van Wüllen (7313492), Thomas F. Fässler (1431544)

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Genetics, Immunology, Developmental Biology, Science Policy, Plant Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, whereas vacancy formation, quantum chemical calculations, magic angle spinning, low activation energies, li2 ↔ li2, li1 ↔ li2, developing new materials, step motional process, mas )- nmr, improving known materials, >- direction seems, li }- cross, framework structures li, framework structure li, lithium migration within, li migration pathways, 6 , 3 , 2 , )< sub ><

Relation: https://figshare.com/articles/journal_contribution/Mechanism_of_Li-Ion_Migration_in_the_Superionic_Conducting_Open-Framework_Structure_Li_sub_6_sub_B_sub_18_sub_Li_sub_3_sub_N_sub_1_i_x_i_sub_Li_sub_2_sub_O_sub_i_x_i_sub_0_i_x_i_1_/21861644

الاتاحة: https://doi.org/10.1021/acs.jpcc.2c06839.s001

المؤلفون: Mikhail S. Kuklin, Antti J. Karttunen

المصدر: Molecules; Volume 28; Issue 16; Pages: 5986

مصطلحات موضوعية: crystal structure prediction, evolutionary algorithms, density functional theory, ternary oxides, copper oxides, zinc oxides

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Computational and Theoretical Chemistry; https://dx.doi.org/10.3390/molecules28165986

الاتاحة: https://doi.org/10.3390/molecules28165986

المؤلفون: Nea B. Möttönen, Antti J. Karttunen

المصدر: Molecules; Volume 28; Issue 3; Pages: 1115

مصطلحات موضوعية: biocomposites, molecular dynamics, mechanical properties, cellulose, polypropylene, maleic anhydride

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Nanochemistry; https://dx.doi.org/10.3390/molecules28031115

الاتاحة: https://doi.org/10.3390/molecules28031115

المؤلفون: Divya Srivastava, Jouni Ahopelto, Antti J. Karttunen

المصدر: Molecules; Volume 27; Issue 19; Pages: 6240

مصطلحات موضوعية: cellulose, thermodynamics, phonon properties, quasiharmonic approximation, density functional theory, quantum chemical calculations

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Applied Chemistry; https://dx.doi.org/10.3390/molecules27196240

الاتاحة: https://doi.org/10.3390/molecules27196240

المؤلفون: Vaibhav Modi, Antti J. Karttunen

المصدر: Nanomaterials; Volume 12; Issue 19; Pages: 3379

مصطلحات موضوعية: bionanocomposites, nanocellulose, polypropylene, maleic anhydride, molecular dynamics, elastic properties

وصف الملف: application/pdf

Relation: Nanocomposite Materials; https://dx.doi.org/10.3390/nano12193379

الاتاحة: https://doi.org/10.3390/nano12193379

المؤلفون: Kim Eklund, Antti J. Karttunen

المصدر: Nanomaterials; Volume 12; Issue 2; Pages: 199

مصطلحات موضوعية: carbon nanotubes, nitrogen-doped carbon nanotubes, electronic transport properties, density functional theory, quantum chemical calculations

وصف الملف: application/pdf

Relation: Theory and Simulation of Nanostructures; https://dx.doi.org/10.3390/nano12020199

الاتاحة: https://doi.org/10.3390/nano12020199

المؤلفون: Laura-Alice Jantke, Antti J. Karttunen, Thomas F. Fässler

المصدر: Molecules, Vol 27, Iss 822, p 822 (2022)

مصطلحات موضوعية: silicon, allotropy, clusters, nanotubes, computational chemistry, density functional theory, Organic chemistry, QD241-441

Relation: https://www.mdpi.com/1420-3049/27/3/822; https://doaj.org/toc/1420-3049; https://doaj.org/article/f4dbe5a6f63145759e4cf528343244be

الاتاحة: https://doi.org/10.3390/molecules27030822
https://doaj.org/article/f4dbe5a6f63145759e4cf528343244be

المؤلفون: Mikhail S. Kuklin, Kim Eklund, Jarno Linnera, Artturi Ropponen, Nikolas Tolvanen, Antti J. Karttunen

المصدر: Molecules, Vol 27, Iss 874, p 874 (2022)

مصطلحات موضوعية: oxides, transition metals, magnetism, computational chemistry, density functional theory, Organic chemistry, QD241-441

Relation: https://www.mdpi.com/1420-3049/27/3/874; https://doaj.org/toc/1420-3049; https://doaj.org/article/3a8dc59d4e874a259c4d9f110b580539

الاتاحة: https://doi.org/10.3390/molecules27030874
https://doaj.org/article/3a8dc59d4e874a259c4d9f110b580539

المؤلفون: H. Sajida Kousar, Divya Srivastava, Antti J. Karttunen, Maarit Karppinen, Girish C. Tewari

المصدر: APL Materials, Vol 10, Iss 9, Pp 091104-091104-8 (2022)

مصطلحات موضوعية: Biotechnology, TP248.13-248.65, Physics, QC1-999

Relation: http://dx.doi.org/10.1063/5.0107277; https://doaj.org/toc/2166-532X; https://doaj.org/article/395a704857584178a2715138685955d8

الاتاحة: https://doi.org/10.1063/5.0107277
https://doaj.org/article/395a704857584178a2715138685955d8

المؤلفون: Jascha Bandemehr (6494045), Fabian Zimmerhofer (11329959), Sergei I. Ivlev (6593264), Clemens Pietzonka (2252257), Kim Eklund (11329962), Antti J. Karttunen (1586059), Hubert Huppertz (1431382), Florian Kraus (2389393)

مصطلحات موضوعية: Biochemistry, Medicine, Pharmacology, Sociology, Virology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, obtained single crystals, new structure type, monoclinic space group, chemical calculations allowed, 3 , 1 , valent fluorides mn, 8 , 5 , 2 , valent manganese, fluorides mn, chemical reasoning, chardi calculations, 1 )°, z <, v <, p <, mp <, mc <, c <, b <, temperature approach

Relation: https://figshare.com/articles/journal_contribution/Syntheses_and_Characterization_of_the_Mixed-Valent_Manganese_II_III_Fluorides_Mn_sub_2_sub_F_sub_5_sub_and_Mn_sub_3_sub_F_sub_8_sub_/16438083

الاتاحة: https://doi.org/10.1021/acs.inorgchem.1c01833.s001

المؤلفون: Stefan S. Rudel (11442715), Tim Graubner (11442718), Antti J. Karttunen (1586059), Stefanie Dehnen (1569910), Florian Kraus (2389393)

مصطلحات موضوعية: Biophysics, Microbiology, Developmental Biology, Marine Biology, Infectious Diseases, Plant Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, rarely observed hydrogen, li – cs, anhydrous liquid ammonia, uncommon tl ­(, )– tl ­(, cs ­[ sif, 2 +, 3 , v <, starting materials, ray diffraction, powder x, liquid nh, ion acceptor, f (<, either single, chemical methods, c <, >< sub

Relation: https://figshare.com/articles/journal_contribution/Reactions_of_SiF_sub_4_sub_NH_sub_3_sub_sub_2_sub_with_Fluorides_AF_A_Li_Cs_Tl_NH_sub_4_sub_in_Liquid_NH_sub_3_sub_A_NH_sub_4_sub_NH_sub_3_sub_sub_2_sub_sup_sup_Cation_and_a_Thallophilic_Interaction_in_Tl_sub_2_sub_NH_sub_3_sub_sub_6_sub_su/16632421

الاتاحة: https://doi.org/10.1021/acs.inorgchem.1c02532.s001

المؤلفون: Malte Sachs (8038022), Sergei I. Ivlev (6593264), Martin Etter (2541979), Matthias Conrad (6593267), Antti J. Karttunen (1586059), Florian Kraus (2389393)

مصطلحات موضوعية: Biophysics, Biochemistry, Science Policy, Plant Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, ferromagnetic superconductor crystallizing, density functional theory, new structure model, crb structure type, ab initio <, noncentrosymmetric structure model, symmetric space group, lattice dynamics corresponding, centrosymmetric crystal structure, previous noncentrosymmetric model, 1 , space group, lattice dynamics, structure models, p <, os <, mp <, cmcm <, centro <, c <, theoretical models, theoretical considerations, ray diffraction

Relation: https://figshare.com/articles/journal_contribution/DFT-Guided_Crystal_Structure_Redetermination_and_Lattice_Dynamics_of_the_Intermetallic_Actinoid_Compound_UIr/16828656

الاتاحة: https://doi.org/10.1021/acs.inorgchem.1c02578.s001

المؤلفون: Mikko Nisula (1394866), Antti J. Karttunen (1586059), Eduardo Solano (2879003), Girish C. Tewari (5964194), Maarit Karppinen (1394869), Matthias Minjauw (4597393), Himanshu Sekhar Jena (1838530), Pascal Van Der Voort (1483417), Dirk Poelman (1543894), Christophe Detavernier (1370472)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Neuroscience, Biotechnology, Cancer, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, 1 D polymer chains, conduction pathway, theory calculations, conductivity, One-Dimensional Coordination Polymer, Fermi level, deposition, H 2, Reductive Doping, temperature range, formation, well-controlled growth direction, as-deposited films, energy band, High out-of-plane, oxidation state, coordination polymers, Metallic Conductivity, 8 orders, high-conductance state, coordination polymer, Partial reduction

Relation: https://figshare.com/articles/journal_contribution/Emergence_of_Metallic_Conductivity_in_Ordered_One-Dimensional_Coordination_Polymer_Thin_Films_upon_Reductive_Doping/14079693

الاتاحة: https://doi.org/10.1021/acsami.1c01738.s001

المؤلفون: Otso Pietikäinen, Perttu Hämäläinen, Jaakko Lehtinen, Antti J. Karttunen

المصدر: Applied Sciences; Volume 11; Issue 22; Pages: 10767

مصطلحات موضوعية: virtual reality, molecular modelling, chemistry, chemical education, human-computer interaction

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Computing and Artificial Intelligence; https://dx.doi.org/10.3390/app112210767

الاتاحة: https://doi.org/10.3390/app112210767

المؤلفون: Robert J. Spranger, Holger Kirchhain, Tassilo M. F. Restle, Jasmin V. Dums, Antti J. Karttunen, Leo van Wüllen, Thomas F. Fässler

المصدر: The Journal of Physical Chemistry C. 127:1622-1632

مصطلحات موضوعية: General Energy, Physical and Theoretical Chemistry, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::329b8c1a9b6b0230a006fb435cf40a00
https://doi.org/10.1021/acs.jpcc.2c06839

المؤلفون: H. Lars Deubner, Tim Graubner, Magnus R. Buchner, Florian Weigend, Sergei I. Ivlev, Antti J. Karttunen, Florian Kraus

المساهمون: University of Marburg, Department of Chemistry and Materials Science, Aalto-yliopisto, Aalto University

المصدر: ACS Omega. 7:11995-12003

مصطلحات موضوعية: General Chemical Engineering, General Chemistry

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7f70f3faf314d3eb79a9c85f67804578
https://doi.org/10.1021/acsomega.2c00175

المؤلفون: Iida Partanen, Omar Al-Saedy, Toni Eskelinen, Antti J. Karttunen, Jarkko J. Saarinen, Ondrej Mrózek, Andreas Steffen, Andrey Belyaev, Pi-Tai Chou, Igor O. Koshevoy

المصدر: Angewandte Chemie International Edition.

مصطلحات موضوعية: General Medicine, General Chemistry, Catalysis

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::098438e0f95075d77d27033566fd825c
https://doi.org/10.1002/anie.202305108

المؤلفون: Kevin Conley, Antti J. Karttunen

المساهمون: Department of Chemistry and Materials Science, Aalto-yliopisto, Aalto University

مصطلحات موضوعية: General Energy, Physical and Theoretical Chemistry, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::865569b982a3fdf39a58c42e754e337d
https://aaltodoc.aalto.fi/handle/123456789/120814