Search Results - "AB-INITIO CALCULATIONS" :: K.UTB vyhledávací portál

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Structural and electronic properties of β-In2X3 (X=O, S, Se, Te) using ab initio calculations

by Marsillac, S., Mangale, N.S., Gade, V., Khare, S.V.
Published in Thin solid films (01.06.2011)

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Combined Experimental and Theoretical Studies: Lattice-Dynamical Studies at High Pressures with the Help of Ab Initio Calculations

by Manjón, Francisco Javier, Sans, Juan Ángel, Rodríguez-Hernández, Placida, Muñoz, Alfonso
Published in Minerals (Basel) (01.11.2021)

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Reactivity of aldehydes at the air-water interface. Insights from molecular dynamics simulations and ab initio calculations

by Martins-Costa, Marilia T. C, García-Prieto, Francisco F, Ruiz-López, Manuel F
Published in Organic & biomolecular chemistry (14.02.2015)

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Study of optical, electrical and photovoltaic properties of CH3NH3PbI3 perovskite: ab initio calculations

by Baaalla, N, Ammari, Y, Hlil, E K, Masrour, R, El Kenz, A, Benyoussef, A
Published in Physica scripta (19.08.2020)

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Study of the Electronic Structure of NiGa2S4 and Extraction of the Spin Hamiltonian Parameters from Ab Initio Calculations

by Pradines, Barthélémy, Lacombe, Lionel, Guihéry, Nathalie, Suaud, Nicolas
Published in European journal of inorganic chemistry (31.01.2018)

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The structural evolution of boron carbide via ab initio calculations

by Saal, James E., Shang, Shunli, Liu, Zi-Kui
Published in Applied physics letters (03.12.2007)

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Stability of vacancy-oxygen complexes in bulk nickel: Atomistic and ab initio calculations

by Zenia, H., Lounis, K., Megchiche, E.H., Mijoule, C.
Published in Computational materials science (01.11.2016)

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A Molecular Level Interpretation of the Underlying Chemical Phenomenon of Semi‐coke and Coke Formation: A Treatise from Ab Initio Calculations

by Sen, Kaushik, Debnath, Tanay, Ghorai, Soumitra, Nag, Debjani, Dash, Pratik S.
Published in ChemistrySelect (Weinheim) (27.12.2022)

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Polymer folding via external potentials in ab-initio calculations

by Santamaria, Ruben, Jones, Keith, Arroyo, Maricela, González-García, Tania
Published in Computational and theoretical chemistry (15.09.2015)

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Confirmation of the “long-lived” tetra-nitrogen (N4) molecule using neutralization-reionization mass spectrometry and ab initio calculations

by Rennie, Emma E., Mayer, Paul M.
Published in The Journal of chemical physics (08.06.2004)

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Study of the Electronic Structure of NiGa 2 S 4 and Extraction of the Spin Hamiltonian Parameters from Ab Initio Calculations

by Pradines, Barthélémy, Lacombe, Lionel, Guihéry, Nathalie, Suaud, Nicolas
Published in European journal of inorganic chemistry (31.01.2018)

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The MLIP package: moment tensor potentials with MPI and active learning

by Novikov, Ivan S, Gubaev, Konstantin, Podryabinkin, Evgeny V, Shapeev, Alexander V
Published in Machine learning: science and technology (01.06.2021)

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Regulatory Mechanism of the Enantioselective Intramolecular Enone [2+2] Photocycloaddition Reaction Mediated by a Chiral Lewis Acid Catalyst Containing Heavy Atoms

by Wang, Hongjuan, Cao, Xiaoyan, Chen, Xuebo, Fang, Weihai, Dolg, Michael
Published in Angewandte Chemie International Edition (23.11.2015)

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Appearance of Additional Electronic Conductivity Silicon Structures in the Atmosphere of Wet Ammonia: ab Initio Calculations

by Ptashchenko, F. A.
Published in Journal of Nano- and Electronic Physics (01.01.2016)

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The yttrium-based MAX phases of double transition metals YMAlX and (Y2/3M1/3)2AlX (M = Sc, Ti, Zr; X = C and N): An ab initio study

by Amoudeh, Zeynab, Amiri, Peiman, Aliakbari, Amir
Published in Ceramics international (01.06.2025)

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Appearance of Additional Electronic Conductivity Silicon Structures in the Atmosphere of Wet Ammonia: ab Initio Calculations

by Ptashchenko, F A
Published in Journal of Nano- and Electronic Physics (01.04.2016)

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Unmasking Melon by a Complementary Approach Employing Electron Diffraction, Solid-State NMR Spectroscopy, and Theoretical Calculations-Structural Characterization of a Carbon Nitride Polymer

by Lotsch, Bettina V., Döblinger, Markus, Sehnert, Jan, Seyfarth, Lena, Senker, Jürgen, Oeckler, Oliver, Schnick, Wolfgang
Published in Chemistry : a European journal (01.01.2007)

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A New Look at Molecular and Electronic Structure of Homoleptic Diiron(II,II) Complexes with N,N‐Bidentate Ligands: Combined Experimental and Theoretical Study

by Korona, Krzesimir, Terlecki, Michał, Justyniak, Iwona, Magott, Michał, Żukrowski, Jan, Kornowicz, Arkadiusz, Pinkowicz, Dawid, Kubas, Adam, Lewiński, Janusz
Published in Chemistry : a European journal (15.07.2022)

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Vibrational study of hydrated methyl formate complexes in solid neon: Observation for the first time of three isomers for methyl formate-water complex

by Soulard, P., Tremblay, B.
Published in Journal of molecular structure (05.06.2022)

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Layered atomic structures of double oxides for low shear strength at high temperatures

by Stone, D., Liu, J., Singh, D.P., Muratore, C., Voevodin, A.A., Mishra, S., Rebholz, C., Ge, Q., Aouadi, S.M.
Published in Scripta materialia (01.05.2010)

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