Works about AB-initio calculations

Results: 1267

Study on the Mechanical Properties of Zirconium Reinforced Platinum-Gold Alloy.

Published in:

Johnson Matthey Technology Review, 2025, v. 69, n. 3, p. 453, doi. 10.1595/205651325X17340984130399

By:

Yonghao Fu;
Zhentao Yuan;
Xiao Wang;
Hua Dai;
Yan Wei

Publication type:

Article

A Study by Ab Initio Calculation of the Structural, Elastic, Thermodynamic, Electronic, and Magnetic Properties of Quaternary Scandium-Based Full-Heusler Alloys Sc2CrAlxGa1-x (x = 1-0) for Spintronic Applications

Published in:

Journal of Electronic Materials, 2025, v. 54, n. 8, p. 6701, doi. 10.1007/s11664-025-12027-x

By:

Bouchenafa, Halima;
Benichou, Boucif;
Bouabdallah, Badra;
Nabi, Zakia

Publication type:

Article

Investigation of Pyrrolidinium‐based Superoxides and Ozonides.

Published in:

European Journal of Inorganic Chemistry, 2025, v. 28, n. 13, p. 1, doi. 10.1002/ejic.202500031

By:

Schmid, Jonas R.;
Rennefeld, Oliver R. H.;
Wiesner, Anja;
Voßnacker, Patrick;
Lu, Yan;
Thiele, Günther;
Schlögl, Johanna;
Müller, Carsten;
Jansen, Martin;
Riedel, Sebastian

Publication type:

Article

High-throughput discovery of perturbation-induced topological magnons.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01706-2

By:

Karaki, Mohammed J.;
Fahmy, Ahmed E.;
Williams, Archibald J.;
Haravifard, Sara;
Goldberger, Joshua E.;
Lu, Yuan-Ming

Publication type:

Article

Ab initio Calculations of Electronic Properties of NonStoichiometric CdmTen Clusters.

Published in:

Nanosistemi, Nanomateriali, Nanotehnologii, 2025, v. 23, n. 1, p. 27, doi. 10.15407/nnn.23.01.0027

By:

Semkiv, I. V.;
Deva, L. R.;
Shchepanskyi, P. A.;
Rudysh, M. Ya.;
Kashuba, N. Y.;
Pokladok, N. T.;
Kashuba, A. I.

Publication type:

Article

Structural analysis of 1-chlorosilacyclopentane by means of vibrational spectroscopy.

Published in:

Chemija, 2025, v. 36, n. 2, p. 45, doi. 10.6001/chemija.2025.36.2.1

By:

Mačytė, J.;
Lach, J.;
Platakytė, R.;
Čeponkus, J.;
Aleksa, V.;
Ali, M.;
Šablinskas, V.;
Rodziewicz, P.;
Guirgis, G. A.

Publication type:

Article

Quantum emission from coupled spin pairs in hexagonal boron nitride.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-61388-8

By:

Li, Song;
Pershin, Anton;
Gali, Adam

Publication type:

Article

State- and time-resolved observation of ultrafast intermolecular proton transfer in hydrated biomolecules.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-61305-z

By:

Zhou, Jiaqi;
Wu, Lu;
Belina, Michal;
Skitnevskaya, Anna D.;
Jia, Shaokui;
Xue, Xiaorui;
Hao, Xintai;
Zeng, Qingrui;
Ma, Qibo;
Zhao, Yongtao;
Li, Xiaokai;
He, Lanhai;
Luo, Sizuo;
Zhang, Dongdong;
Wang, Chuncheng;
Trofimov, Alexander B.;
Slavíček, Petr;
Ding, Dajun;
Ren, Xueguang

Publication type:

Article

Atomic‐Scale Study on Core–Shell Cu Precipitation in Steels: Atom Probe Tomography and Ab Initio Calculations.

Published in:

Steel Research International, 2025, v. 96, n. 7, p. 1, doi. 10.1002/srin.202400817

By:

Shen, Xiao;
Wang, YiXu;
Xu, Zigan;
Zou, Bowen;
Liotti, Enzo;
Dronskowski, Richard;
Song, Wenwen

Publication type:

Article

Towards Novel Spintronic Materials: Mg-Based d 0 - d Heusler (Nowotny–Juza) Compounds.

Published in:

Micromachines, 2025, v. 16, n. 6, p. 674, doi. 10.3390/mi16060674

By:

Özdoğan, Kemal;
Galanakis, Iosif

Publication type:

Article

Ab-Initio Calculation of Electronic Properties of Doped GaN Nanoribbon.

Published in:

International Journal of Nanoscience, 2024, v. 23, n. 5, p. 1, doi. 10.1142/S0219581X24500066

By:

Ismayilova, N. A.

Publication type:

Article

Stability and Electronic Properties of 2‐D Conductive Metal–Organic Frameworks M3(C6Se6).

Published in:

Annalen der Physik, 2025, v. 537, n. 6, p. 1, doi. 10.1002/andp.202400397

By:

Zhang, Yue;
Xu, Feifei;
Ren, Hao;
Zhao, Wen

Publication type:

Article

Ab Initio Thermodynamics Calculation of Beta Decay Rates.

Published in:

Annalen der Physik, 2023, v. 535, n. 10, p. 1, doi. 10.1002/andp.202300259

By:

Parker, Michael C.;
Jeynes, Christopher

Publication type:

Article

Primary Gas Pressure Standard Passes Next Stress Test.

Published in:

Annalen der Physik, 2022, v. 534, n. 11, p. 1, doi. 10.1002/andp.202200336

By:

Gaiser, Christof;
Fellmuth, Bernd;
Sabuga, Wladimir

Publication type:

Article

Low‐Energy Spin Precession in the Molecular Field of a Magnetic Thin Film.

Published in:

Annalen der Physik, 2021, v. 533, n. 2, p. 1, doi. 10.1002/andp.202000470

By:

Vautrin, Christopher;
Lacour, Daniel;
Tiusan, Coriolan;
Lu, Yuan;
Montaigne, François;
Chshiev, Mairbek;
Weber, Wolfgang;
Hehn, Michel

Publication type:

Article

Ab Initio Simulation of Ta2O5: A High Symmetry Ground State Phase with Application to Interface Calculation.

Published in:

Annalen der Physik, 2019, v. 531, n. 8, p. N.PAG, doi. 10.1002/andp.201800524

By:

Yuan, Jun‐Hui;
Xue, Kan‐Hao;
Chen, Qi;
Fonseca, Leonardo R. C.;
Miao, Xiang‐Shui

Publication type:

Article

Emergent Noncentrosymmetry and Piezoelectricity Driven by Oxygen Octahedral Rotations in n = 2 Dion-Jacobson Phase Layer Perovskites.

Published in:

Advanced Functional Materials, 2016, v. 26, n. 12, p. 1930, doi. 10.1002/adfm.201504046

By:

Strayer, Megan E.;
Gupta, Arnab Sen;
Akamatsu, Hirofumi;
Lei, Shiming;
Benedek, Nicole A.;
Gopalan, Venkatraman;
Mallouk, Thomas E.

Publication type:

Article

Ab-Initio Simulation of Field Evaporation in Atom Probe Tomography: Enhanced Zone Lines and Mixed-Layer Reconstructed Structures.

Published in:

2023

By:

Qi, Jiayuwen;
Oberdorfer, Christian;
Marquis, Emmanuelle A;
Windl, Wolfgang

Publication type:

Abstract

Single Molecule Conductance of Anthraquinone‐Based Molecular Wire: Effect of the Anchoring Group.

Published in:

Helvetica Chimica Acta, 2025, v. 108, n. 2, p. 1, doi. 10.1002/hlca.202400155

By:

Vavrek, František;
Gasior, Jindřich;
Šebera, Jakub;
Valášek, Michal;
Mészáros, Gábor;
Hromadová, Magdaléna

Publication type:

Article

Identification of Favorable Silica Surface Sites for Single‐Molecule Magnets.

Published in:

Helvetica Chimica Acta, 2023, v. 106, n. 11, p. 1, doi. 10.1002/hlca.202300130

By:

Bernhardt, Moritz;
Lätsch, Lukas;
Le Guennic, Boris;
Copéret, Christophe

Publication type:

Article

Organic Spacers in 2D Perovskites: General Trends and Structure‐Property Relationships from Computational Studies.

Published in:

Helvetica Chimica Acta, 2021, v. 104, n. 4, p. 1, doi. 10.1002/hlca.202000232

By:

Jahanbakhshi, Farzaneh;
Mladenović, Marko;
Dankl, Mathias;
Boziki, Ariadni;
Ahlawat, Paramvir;
Rothlisberger, Ursula

Publication type:

Article

PREDICTIVE AIR POLLUTION ASSESSMENT USING MATRIX ALGEBRA AND GIS/GPS IN AGULERI ANAMBRA STATE.

Published in:

Journal of Applied Life Sciences & Environment, 2024, v. 57, n. 3, p. 437, doi. 10.46909/alse-573146

By:

ANYIKA, Leonard Chukwuemeka;
OBI, Chidi

Publication type:

Article

On the Nature of Positive Hydrogen and Nitrogen Effects on Fatigue of Austenitic Steels.

Published in:

Metallophysics & Advanced Technologies / Metallofizika i Novejsie Tehnologii, 2022, v. 44, n. 11, p. 1395, doi. 10.15407/mfint.44.11.1395

By:

Gavriljuk, V. G.;
Shyvaniuk, V. M.;
Teus, S. M.

Publication type:

Article

Ab Initio Calculation Principles Study of Crystal Structure and Superconducting Properties of Y-Si-H System under High Pressure.

Published in:

Chinese Journal of High Pressure Physics, 2024, v. 38, n. 2, p. 1, doi. 10.11858/gywlxb.20230791

By:

MA Hao;
CHEN Ling;
JIANG Qiwen;
AN Decheng;
DUAN Defang

Publication type:

Article

Nd-Fe-B 磁石用プロトタイプ熱力学データベースの構築.

Published in:

Journal of the Japan Society of Powder & Powder Metallurgy / Funtai Oyobi Fummatsu Yakin, 2022, v. 69, p. S52, doi. 10.2497/jjspm.69.S52

By:

阿部太一;
森下政夫;
Ying CHEN;
Arkapol SAENGDEEJING;
橋本清;
小林能直;
大沼郁雄;
小山敏幸;
広沢哲

Publication type:

Article

The suprachelate effect: a pathway to supramolecules with Cu(II) and ethylenediamine.

Published in:

Supramolecular Chemistry, 2023, v. 34, n. 11/12, p. 520, doi. 10.1080/10610278.2024.2410768

By:

Lawler, Fenton C.;
Storteboom, Ryan S.;
Rosales-Lopez, Plinio D.;
Selvaggio, Katherine J.;
Zogg, Krista A.;
Chen, Trevina;
Heule, Dafna L.;
Hoogstra, Madison N.;
Daspit, Orin R.;
Grabill, Magdalene A.;
Stonehouse, Adelaide A.;
Jipping, Anna E.;
Baker, Aerin E.;
Vander Griend, Douglas A.

Publication type:

Article

A Compact Current-Transfer Model in Resonant-Tunneling Structures with Consideration of Interelectronic Interaction.

Published in:

Electronics (2079-9292), 2023, v. 12, n. 3, p. 519, doi. 10.3390/electronics12030519

By:

Vetrova, Natalia;
Kuimov, Evgeny;
Meshkov, Sergey;
Makeev, Mstislav;
Sinyakin, Vladimir;
Shashurin, Vasiliy

Publication type:

Article

Amide–π Interactions in the Structural Stability of Proteins: Role in the Oligomeric Phycocyanins.

Published in:

Computation, 2024, v. 12, n. 9, p. 172, doi. 10.3390/computation12090172

By:

Breberina, Luka M.;
Zlatović, Mario V.;
Stojanović, Srđan Đ.;
Nikolić, Milan R.

Publication type:

Article

BaFe0.875Re0.125O3−δ and BaFe0.75Ta0.25O3−δ as potential cathodes for solid-oxide fuel-cells: a structural study from neutron diffraction data.

Published in:

Zeitschrift für Kristallographie. Crystalline Materials, 2022, v. 237, n. 8/9, p. 303, doi. 10.1515/zkri-2022-0027

By:

García-Ramos, Crisanto;
Cascos, Vanessa;
Prado-Gonjal, Jesús;
Schmidt, Rainer;
Fernández-Díaz, María Teresa;
Krezhov, Kiril;
Alonso, José Antonio

Publication type:

Article

Glycerol Adsorption on TiO2 Surfaces: A Systematic Periodic DFT Study.

Published in:

ChemistryOpen, 2025, v. 14, n. 4, p. 1, doi. 10.1002/open.202400153

By:

Muñoz Peña, Andrés Camilo;
Flórez, Elizabeth;
Núñez‐Zarur, Francisco

Publication type:

Article

Front Cover: Experimental and Theoretical Study of the Ultrafast Dynamics of a Ni2Dy2‐Compound in DMF After UV/Vis Photoexcitation (ChemistryOpen 5/2022).

Published in:

ChemistryOpen, 2022, v. 11, n. 5, p. 1, doi. 10.1002/open.202200087

By:

Sold, S.;
Mummaneni, B. C.;
Michenfelder, N. C.;
Peng, Y.;
Powell, A. K.;
Unterreiner, A.‐N.;
Lefkidis, G.;
Hübner, W.

Publication type:

Article

Linear Multiselenium Interactions in Dicationic Oligomers of 1,5-(Diselena)canes: Behavior of Semc s(mcc-nee) (6≤mc≤16) Elucidated with QTAIM Dual Functional Analysis.

Published in:

ChemistryOpen, 2021, v. 10, n. 7, p. 656, doi. 10.1002/open.202100017

By:

Satoko Hayashi;
Taro Nishide;
Kengo Nagata;
Waro Nakanishi

Publication type:

Article

Halogen and Hydrogen Bonding Benzothiophene Diol Derivatives: A Study Using ab initio Calculations and X-Ray Crystal Structure Measurements.

Published in:

ChemistryOpen, 2015, v. 4, n. 2, p. 161, doi. 10.1002/open.201402087

By:

Cadoni, Enzo;
Ferino, Giulio;
Pitzanti, Patrizia;
Secci, Francesco;
Fattuoni, Claudia;
Nicolò, Francesco;
Bruno, Giuseppe

Publication type:

Article

Structural elastic and thermodynamic properties of cubic CsCl type MgCa using ab initio approach.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-03689-y

By:

Benmakhlouf, Abdelfateh;
Bioud, Nadhira;
Ghebouli, M. A.;
Fatmi, M.;
Alshgari, Razan A.;
Mohammad, Saikh;
Sillanpää, Mika

Publication type:

Article

AB INITIO CALCULATION AND VIBRATIONAL STUDY ON CAGE-LIKE AsxSySez CLUSTERS IN CHALCOGENIDE GLASSES.

Published in:

Romanian Journal of Materials / Revista Romana de Materiale, 2017, v. 47, n. 1, p. 66

By:

HAN XUECAI;
TONG YILIN

Publication type:

Article

Unusual terahertz-wave absorptions in δ/α-mixed-phase FAPbI3 single crystals: interfacial phonon vibration modes.

Published in:

NPG Asia Materials, 2021, v. 12, n. 1, p. 1, doi. 10.1038/s41427-021-00343-7

By:

Maeng, Inhee;
Lee, Seungjun;
Han, E. Q.;
Zhang, Yurou;
Oh, Seung Jae;
Nakamura, Masakazu;
Yun, Jung-Ho;
Wang, Lianzhou;
Kwon, Young-Kyun;
Jung, Min-Cherl

Publication type:

Article

Spintronic Prospects of Half-Heusler Alloy MnAuSn: DFT and Hybrid Functional Studies of Magnetic and Electronic Properties.

Published in:

Journal of Nano- & Electronic Physics, 2025, v. 17, n. 2, p. 1, doi. 10.21272/jnep.17(2).02030

By:

Bouteldja, N.;
Ouadha, I.;
Traiche, M.;
Dahmane, S.;
Rached, H.;
Meliani, M. H.

Publication type:

Article

Heavy Hole Interaction with Intrinsic Acceptor Defects in CdTe: Ab Initio Calculations.

Published in:

Journal of Nano- & Electronic Physics, 2022, v. 14, n. 1, p. 01014-1, doi. 10.21272/jnep.14(1).01014

By:

Malyk, O. P.;
Syrotyuk, S. V.

Publication type:

Article

Ab-initio Calculation Study of Electronic Band Structure of CdTe with Low-index Surface.

Published in:

Journal of Nano- & Electronic Physics, 2021, v. 13, n. 3, p. 03041-1, doi. 10.21272/jnep.13(3).03041

By:

Chernikova, O. M.;
Ogorodnik, Y. V.;
Prokopiv, V. V.

Publication type:

Article

Quasiharmonic r-space Computational Scheme for Phonon Dynamics: Case Study of Calcium Oxide.

Published in:

Journal of Nano- & Electronic Physics, 2020, v. 12, n. 2, p. 1, doi. 10.21272/jnep.12(2).02033

By:

Vyas, P. N.;
Gohil, D. R.;
Bhatt, N. K.;
Vyas, P. R.

Publication type:

Article

Local Electron Interaction with Point Defects in CdSe0.2Te0.8: Ab initio Calculation.

Published in:

Journal of Nano- & Electronic Physics, 2019, v. 11, n. 6, p. 1, doi. 10.21272/jnep.11(6).06009

By:

Malyk, O. P.;
Petrovych, I. V.;
Kenyo, H. V.

Publication type:

Article

Investigation of excited‐state intramolecular proton transfer (ESIPT) properties in dye compounds with 2‐(2′‐hydroxybenzofuran)benzoxazole (HBBO) core structure.

Published in:

Journal of the Chinese Chemical Society, 2025, v. 72, n. 5, p. 449, doi. 10.1002/jccs.70010

By:

Gao, Ao;
Zhang, Le;
Deng, Yufu;
Zhang, Haohua;
Chen, Jiahe;
Zhao, Jinfeng

Publication type:

Article

Novel fluorescent probe based on benzotriazole selective detection Hg2+ in real samples.

Published in:

Journal of the Chinese Chemical Society, 2025, v. 72, n. 3, p. 348, doi. 10.1002/jccs.202400367

By:

Liu, Yongchun;
Wang, Ziming;
Deng, Guowei;
Li, Jia;
Li, Yuan;
Shi, Zhichuan

Publication type:

Article

Interactions of Hydrogen Atoms with Acceptor–Dioxygen Complexes in Czochralski‐Grown Silicon.

Published in:

Physica Status Solidi. A: Applications & Materials Science, 2022, v. 219, n. 17, p. 1, doi. 10.1002/pssa.202200176

By:

Abdul Fattah, Tarek O.;
Markevich, Vladimir P.;
De Guzman, Joyce Ann T.;
Coutinho, José;
Lastovskii, Stanislau B.;
Hawkins, Ian D.;
Crowe, Iain F.;
Halsall, Matthew P.;
Peaker, Anthony R.

Publication type:

Article

Structural and electronic properties of CaTiO3 polymorphs and 2D-derived systems: a theoretical investigation.

Published in:

European Physical Journal B: Condensed Matter, 2025, v. 98, n. 4, p. 1, doi. 10.1140/epjb/s10051-025-00918-1

By:

Loletti, Marta;
Borghesi, Costanza;
Rurali, Riccardo;
Giorgi, Giacomo

Publication type:

Article

Effects of ferromagnetism in ab initio calculations of basic structural parameters of Fe-A (A = Mo, Nb, Ta, V, or W) random binary alloys.

Published in:

European Physical Journal B: Condensed Matter, 2022, v. 95, n. 10, p. 1, doi. 10.1140/epjb/s10051-022-00431-9

By:

Xu, Shuozhi;
Kulathuvayal, Arjun S.;
Xiong, Liming;
Su, Yanqing

Publication type:

Article

Pressure-dependent phase diagrams and elastic properties of TixCo1−x: first-principle and Monte-Carlo calculations.

Published in:

European Physical Journal B: Condensed Matter, 2022, v. 95, n. 3, p. 1, doi. 10.1140/epjb/s10051-022-00310-3

By:

Alsobhi, Bahia O.;
Ibraheem, Abdelaziz M.;
Khalafalla, Mohammed A. H.

Publication type:

Article

Theoretical study of the magnetic properties of BaNiF4.

Published in:

European Physical Journal B: Condensed Matter, 2021, v. 94, n. 10, p. 1, doi. 10.1140/epjb/s10051-021-00225-5

By:

Lévêque, Julien;
Rebolini, Elisa;
Saúl, Andrés;
Lepetit, Marie-Bernadette

Publication type:

Article

DFT-based investigation of the structural, magnetic, electronic, half-metallicity and elastic properties in the all-d heusler compounds: the case of Co2VZn and CoVZn.

Published in:

European Physical Journal B: Condensed Matter, 2021, v. 94, n. 6, p. 1, doi. 10.1140/epjb/s10051-021-00124-9

By:

Nia, Sabrina;
Khenchoul, Salah;
Lefkaier, Ibn Khaldoun;
Lagoun, Brahim

Publication type:

Article

A new theoretical approach to the strain dependence of magnetic crystal-field anisotropy.

Published in:

European Physical Journal B: Condensed Matter, 2021, v. 94, n. 6, p. 1, doi. 10.1140/epjb/s10051-021-00133-8

By:

Stöter, T.;
Doerr, M.;
Rotter, M.

Publication type:

Article