Quantum-chemical study of C-H•••O interactions between HTcO₄ and aromatic amino acids by Bigović Miljan, Veljković Ivana S., Petrović Jelena, Veljković Dušan Ž.

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The energetics and kinetics of H in δ-TiH2: Ab initio study by Tao Wang, Jie Li, Pan Dong, Qi Zhu, Jiao Jiao Zhou, Y.W. You, Xiang-Shan Kong

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Dielectric Response of Yttria–Zirconia Ordered Solids Within Density-Functional Theory in the Random-Phase Approximation by A. G. Marinopoulos

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Density Functional Modelling of Elastic Properties of Elemental Semiconductors by M. Verma, B.K. Sharma, G. Misra, P. Tripathi

Subjects: “…Ab Initio Calculations…”
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Autonomous search for half-metallic materials with B2 structure by Yuma Iwasaki, Ryo Toyama, Takahiro Yamazaki, Yasuhiko Igarashi, Masato Kotsugi, Yuya Sakuraba

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Properties of Zr – 12.5 % Nb and Zr – 25 % Nb Alloys with hcp and bcc Lattices: ab-initio Modeling by V.O. Kharchenko, D.O. Kharchenko, A.V. Dvornichenko

Subjects: “…Ab-initio calculations…”
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Autonomous search for materials with high Curie temperature using ab initio calculations and machine learning by Yuma Iwasaki

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Quantifying Magnetic Anisotropy of Series of Five‐Coordinate CoII Ions: Experimental and Theoretical Insights by Vijaya Thangaraj, Daniele Sartini, Dipanti Borah, Deepanshu Chauhan, Vasudha Sharma, Lorenzo Sorace, Gopalan Rajaraman, Mauro Perfetti, Maheswaran Shanmugam

Subjects: “…ab initio calculations…”
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Conductivity Change of Silicon Structures in the Atmosphere of Nitric Oxide: Ab initio Calculations by F.A.В Ptashchenko

Subjects: “…Ab initio calculations…”
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THE EXPLANATION OF METALLIC NATURE OF BBi(110) SURFACE by Sadık Bağcı

Subjects: “…ab initio calculations…”
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Thermodynamic assessment of the Fe-Nb-Si system by Jiang Y., Li F., Li S.-R., Xu K., Chen L.-L., Deng X.-Z., Huang Y.-Y., Chang K.

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Electronic Properties of the Zirconium Crystal with Vacancies and Dynamics of Vacancies: ab-initio Calculations and Molecular Dynamics by V.O. Kharchenko, S.V. Kokhan

Subjects: “…ab-initio calculations…”
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Ring Opening upon Valence Shell Excitation in β-Butyrolactone: Experimental and Theoretical Methods by Pedro A. S. Randi, Márcio H. F. Bettega, Nykola C. Jones, Søren V. Hoffmann, Małgorzata A. Śmiałek, Paulo Limão-Vieira

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A First Principles Study of Lithium Adsorption in Nanoporous Graphene by Liudmyla Barabanova, Alper Buldum

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Ab initio calculations of electronic band structure of CdMnS semimagnetic semiconductors by M. А. Mehrabova, N. T. Panahov, N. H. Hasanov

Subjects: “…ab initio calculations…”
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Appearance of Additional Electronic Conductivity Silicon Structures in the Atmosphere of Wet Ammonia: ab Initio Calculations by F.A. Ptashchenko

Subjects: “…Ab initio calculations…”
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Autonomous materials search using machine learning and ab initio calculations for L10-FePt-based quaternary alloys by Yuma Iwasaki, Daisuke Ogawa, Masato Kotsugi, Yukiko K. Takahashi

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AB INITIO CALCULATION OF CAGE-LIKE SILOXANES AND METALLOSILOXANE STRUCTURE FORMATION by M. S. Dronova, A. N. Bilyachenko, A. D. Kirilin, E. S. Shubina, М. М. Levitsky

Subjects: “…cage-like siloxanes, cage-like metallasiloxanes, formation enthalpy, ab initio calculations.…”
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Investigating the Electronic and Molecular Adsorption Properties of Ti/Co-Doped Boron Carbon Nitride by Nada M. Alghamdi, Hind M. Al-qahtani, Amal Alkhaldi, Mohamed M. Fadlallah, Ahmed A. Maarouf

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Ab-initio Simulation Structure of the Compound La0.5Li0.5TiO3 by S.A. Kalkuta

Subjects: “…Ab-initio calculations…”
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