Works matching DE "INTERATOMIC distances"

Results: 261

Magnetic map of Cr adatom, Cr dimer and Cr–O on Co(0001) hcp: first principles calculations.

Published in:

European Physical Journal B: Condensed Matter, 2025, v. 98, n. 6, p. 1, doi. 10.1140/epjb/s10051-025-00971-w

By:

Ávila-Gaxiola, J. C.;
Ávila-Gaxiola, M. E. E.;
Ibarra-Armenta, J. G.;
Meza-Aguilar, S.

Publication type:

Article

Microwave-assisted in-Situ Synthesis of ZnS/g-C3N4 Heterojunction Composite for Efficient Photocatalytic Degradation of Malachite Green Dye.

Published in:

Water, Air & Soil Pollution, 2025, v. 236, n. 8, p. 1, doi. 10.1007/s11270-025-08082-z

By:

Ramalingam, Gomathi;
Arunkumar, Priya;
Alqahtani, Mashael Daghash;
Elgarahy, Ahmed M.

Publication type:

Article

Optoelectronic, linear and nonlinear optical properties of 2,5,8,11,14,17-hexa-tert-butyl-hexa-peri-hexabenzocoronene molecule and its derivatives.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 6, p. 1, doi. 10.1007/s00214-025-03193-6

By:

Yibain Khokho, Emmanuella Claudia;
Tchangnwa Nya, Fridolin;
Malloum, Alhadji;
Conradie, Jeanet

Publication type:

Article

Poly-3-Methyl Aniline-Assisted Spherical PbS Quantum Dots through the Ionic Adsorption Deposition Method as a Novel and Highly Efficient Photodetector in UV, Vis, and NIR Regions.

Published in:

Adsorption Science & Technology, 2022, v. 2022, p. 1, doi. 10.1155/2022/7693472

By:

Hadia, N. M. A.;
Eid, Sayeda;
Shaban, Mohamed;
Mohamed, S. H.;
Elsayed, Asmaa M.;
Ahmed, Ashour M.;
Alzaid, Meshal;
Abdelazeez, Ahmed Adel A.;
El Malti, Wassim;
Rabia, Mohamed;
Algamdi, Mohammad Saad

Publication type:

Article

Effect of the Hydride and Carbide Phases of Palladium Nanoparticles on the Vibration Frequencies of Adsorbed Surface Molecules.

Published in:

Kinetics & Catalysis, 2023, v. 64, n. 2, p. 191, doi. 10.1134/S0023158423020088

By:

Usoltsev, O. A.;
Protsenko, B. O.;
Pnevskaya, A. Yu.;
Bulgakov, A. N.;
Bugaev, A. L.

Publication type:

Article

Інварні аномалії і мартенситне перетворення у сталях і стопах на основі Fe-Ni у сильному магнетному полі та без нього

Published in:

Metallophysics & Advanced Technologies / Metallofizika i Novejsie Tehnologii, 2022, v. 44, n. 2, p. 159, doi. 10.15407/mfint.44.02.0159

By:

Золотаревський, І. В.

Publication type:

Article

Ca3Ru3Zn13 – a zinc-rich intermetallic phase composed of closest-packed layers.

Published in:

Zeitschrift für Kristallographie. Crystalline Materials, 2024, v. 239, n. 3/4, p. 93, doi. 10.1515/zkri-2023-0044

By:

Kösters, Jutta;
Chamard, Valentin Antoine;
Matar, Samir F.;
Pröbsting, Wilma;
Block, Theresa;
Pöttgen, Rainer

Publication type:

Article

High-throughput assessment of hypothetical zeolite materials for their synthesizeability and industrial deployability.

Published in:

Zeitschrift für Kristallographie. Crystalline Materials, 2019, v. 234, n. 7/8, p. 437, doi. 10.1515/zkri-2018-2155

By:

Salcedo Perez, Jose Luis;
Haranczyk, Maciej;
Zimmermann, Nils Edvin Richard

Publication type:

Article

Atomic distributions in crystal structures solved by Boolean satisfiability techniques.

Published in:

Zeitschrift für Kristallographie. Crystalline Materials, 2016, v. 231, n. 2, p. 107, doi. 10.1515/zkri-2015-1887

By:

Soeken, Mathias;
Drechsler, Rolf;
Fischer, Reinhard X.

Publication type:

Article

The Effect of the Interatomic Distances Distribution Character on the Radial Distribution Function of Amorphous Solids.

Published in:

Journal of Nano- & Electronic Physics, 2015, v. 7, n. 2, p. 02005-1

By:

Ivanitska, G. M.;
Kovtunenko, V. S.;
Ryaboschuk, M. M.

Publication type:

Article

Isotopic effects in structural properties of graphene.

Published in:

European Physical Journal B: Condensed Matter, 2020, v. 93, n. 8, p. N.PAG, doi. 10.1140/epjb/e2020-10216-1

By:

Herrero, Carlos P.;
Ramírez, Rafael

Publication type:

Article

Doping dependence of the dipolar correlation length scale in metallic SrTiO3.

Published in:

Nature Communications, 2025, v. 16, p. 1, doi. 10.1038/s41467-025-56806-w

By:

Fauqué, Benoît;
Jiang, Shan;
Fennell, Tom;
Roessli, Bertrand;
Ivanov, Alexandre;
Roux-Byl, Celine;
Baptiste, Benoît;
Bourges, Philippe;
Behnia, Kamran;
Tomioka, Yasuhide

Publication type:

Article

Ni‐Metalloid (B, Si, P, As, and Te) Alloys as Water Oxidation Electrocatalysts.

Published in:

Advanced Energy Materials, 2019, v. 9, n. 26, p. N.PAG, doi. 10.1002/aenm.201900796

By:

Masa, Justus;
Piontek, Stefan;
Wilde, Patrick;
Antoni, Hendrik;
Eckhard, Till;
Chen, Yen‐Ting;
Muhler, Martin;
Apfel, Ulf‐Peter;
Schuhmann, Wolfgang

Publication type:

Article

Contribution of planetary electronic structure of atom to molecular interaction and properties of nanocomposites.

Published in:

Bulletin of the Polish Academy of Sciences: Technical Sciences, 2019, v. 67, n. 1, p. 77, doi. 10.24425/bpas.2019.125791

By:

SIKOŃ, M.;
BIDZINSKA, E.;
MARCINOWSKI, J.

Publication type:

Article

Visualizing Structure Models and Patterson Densities in four WS2 Polymorphs: Metastable (1T', 4M) and Stable (2H, 3R) Phases.

Published in:

Oriental Journal of Chemistry, 2023, v. 39, n. 5, p. 1272, doi. 10.13005/ojc/390521

By:

BHANDORIA, MANU KUMAR;
RANA, RAVI KUMAR;
SHANKAR, HARI;
SHARMA, YASHPAL;
GANGWAR, JITENDRA

Publication type:

Article

Calculation of defect formation energy of point defects in CdGa2Se4.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2024, v. 38, n. 9, p. 1, doi. 10.1142/S0217979224501352

By:

Ibragimov, G. B.;
Mustafabeyli, A. Sh.;
Abiyev, A. S.

Publication type:

Article

The distribution of stationary correlations between qubits and the environment.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2019, v. 33, n. 25, p. N.PAG, doi. 10.1142/S0217979219502990

By:

Liao, Xiang-Ping;
Pan, Chang-Ning;
Rong, Man-Sheng;
Fang, Mao-Fa

Publication type:

Article

Anharmonicity-induced criticality of collective excitation in a trapped Bose–Einstein condensate.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2018, v. 32, n. 31, p. N.PAG, doi. 10.1142/S0217979218503459

By:

Wang, Qun;
Xiong, Bo

Publication type:

Article

Molecular dynamics simulation of nanoindentation in Cr, Al layers and Al/Cr bilayers, using a hard spherical nanoindenter.

Published in:

Dyna (0012-7353), 2014, v. 81, n. 186, p. 102, doi. 10.15446/dyna.v81n186.39190

By:

Amaya-Roncancio, Sebastián;
Restrepo-Parra, Elisabeth;
Devia-Narvaez, Diana Marcela;
Arias- Mateus, Diego Fernando;
Gómez-Hermida, Mónica María

Publication type:

Article

The Integral-differential and Integral Approach for the Exact Solution of the Hybrid Functional Forms for Morse Potential.

Published in:

IAENG International Journal of Applied Mathematics, 2020, v. 50, n. 2, p. 242

By:

Surulere S. A.;
Shatalov M. Y.;
Mkolesia A. C.;
Malange T. N.;
Adeniji A. A.

Publication type:

Article

Unusually Short H⋅⋅⋅H Contacts in Intramolecularly Cyclized Helically Fused Anthracenes.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 41, p. 1, doi. 10.1002/chem.202401627

By:

Fukuda, Hiroki;
Tsurumaki, Eiji;
Wakamatsu, Kan;
Toyota, Shinji

Publication type:

Article

Co−Co Dinuclear Active Sites Dispersed on Zirconium‐doped Heterostructured Co9S8/Co3O4 for High‐current‐density and Durable Acidic Oxygen Evolution.

Published in:

Angewandte Chemie, 2023, v. 135, n. 49, p. 1, doi. 10.1002/ange.202314185

By:

Wang, Ligang;
Su, Hui;
Zhang, Zhuang;
Xin, Junjie;
Liu, Hai;
Wang, Xiaoge;
Yang, Chenyu;
Liang, Xiao;
Wang, Shunwu;
Liu, Huan;
Yin, Yanfei;
Zhang, Taiyan;
Tian, Yang;
Li, Yaping;
Liu, Qinghua;
Sun, Xiaoming;
Sun, Junliang;
Wang, Dingsheng;
Li, Yadong

Publication type:

Article

Direct Oxygen‐Oxygen Cleavage through Optimizing Interatomic Distances in Dual Single‐atom Electrocatalysts for Efficient Oxygen Reduction Reaction.

Published in:

Angewandte Chemie, 2023, v. 135, n. 17, p. 1, doi. 10.1002/ange.202301833

By:

Xie, Yuhan;
Chen, Xin;
Sun, Kaian;
Zhang, Jinqiang;
Lai, Wei‐Hong;
Liu, Hao;
Wang, Guoxiu

Publication type:

Article

Short but Weak: The Z‐DNA Lone‐Pair⋅⋅⋅π Conundrum Challenges Standard Carbon Van der Waals Radii.

Published in:

Angewandte Chemie, 2020, v. 132, n. 38, p. 16696, doi. 10.1002/ange.202004201

By:

Kruse, Holger;
Mrazikova, Klaudia;
D'Ascenzo, Luigi;
Sponer, Jiri;
Auffinger, Pascal

Publication type:

Article

Halogen Bonding: An Odd Chemistry?

Published in:

Chemical Record, 2021, v. 21, n. 5, p. 1252, doi. 10.1002/tcr.202100060

By:

Turunen, Lotta;
Hansen, Jørn H.;
Erdélyi, Máté

Publication type:

Article

OpenMDlr: parallel, open-source tools for general protein structure modeling and refinement from pairwise distances.

Published in:

Bioinformatics, 2022, v. 38, n. 12, p. 3297, doi. 10.1093/bioinformatics/btac307

By:

Davidson, Russell B;
Woods, Jess;
Effler, T Chad;
Thavappiragasam, Mathialakan;
Mitchell, Julie C;
Parks, Jerry M;
Sedova, Ada

Publication type:

Article

QUANTUM-MECHANICAL METHODOLOGY FOR DETERMINING THE TEMPERATURE DEPENDENCE OF CONTACT ANGLE IN MELT-SOLID METAL SYSTEMS.

Published in:

Journal of Chemistry & Technologies, 2024, v. 32, n. 3, p. 544, doi. 10.15421/jchemtech.v32i3.307707

By:

Shtapenko, Eduard Ph.;
Syrovatko, Yuliya V.;
Voronkov, Eugene О.;
Mikhailova, Tetiana F.

Publication type:

Article

Surface Sorption Site and Complexation Structure of Ca2+ at the Goethite–Water Interface: A Molecular Dynamics Simulation and Quantitative XANES Analysis.

Published in:

Bulletin of Environmental Contamination & Toxicology, 2019, v. 103, n. 1, p. 64, doi. 10.1007/s00128-019-02641-x

By:

Jia, Yongfeng;
Zheng, Yang;
Lin, Jinru;
Zhang, Guoqing;
Ma, Xu;
Wang, Xin;
Wang, Shaofeng

Publication type:

Article

First-principles Hubbard parameters with automated and reproducible workflows.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01685-4

By:

Bastonero, Lorenzo;
Malica, Cristiano;
Macke, Eric;
Bercx, Marnik;
Huber, Sebastiaan;
Timrov, Iurii;
Marzari, Nicola

Publication type:

Article

Synthesis of Free‐Standing Alloyed PdSn Nanoparticles with Enhanced Catalytic Performance for Ethanol Electrooxidation.

Published in:

ChemElectroChem, 2021, v. 8, n. 23, p. 4509, doi. 10.1002/celc.202101242

By:

Zhang, Ben;
Zhang, Xingxue;
Yan, Jie;
Cao, Zhengshuai;
Pang, Mingyuan;
Chen, Jianyu;
Zang, Lei;
Guo, Peizhi

Publication type:

Article

Morphology and Structural State of Particles of Nanopowders Prepared by Milling of Natural Diamond and by Detonation Synthesis.

Published in:

Technical Physics Letters, 2020, v. 46, n. 2, p. 145, doi. 10.1134/S1063785020020133

By:

Sharin, P. P.;
Sivtseva, A. V.;
Popov, V. I.

Publication type:

Article

Intramolecular inductive through-space interaction between nitrogen and oxygen atoms in silatranes, quasisilatranes, protatranes, triethanolamine, and diethanolamine.

Published in:

Doklady Chemistry, 2014, v. 455, n. 1/2, p. 49, doi. 10.1134/S001250081403001X

By:

Voronkov, M.;
Zel'bst, E.;
Belyaeva, V.

Publication type:

Article

On machine learnability of local contributions to interatomic potentials from density functional theory calculations.

Published in:

Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-82990-8

By:

Babaei, Mahboobeh;
Sadeghi, Ali

Publication type:

Article

General Trends in the Compression of Glasses and Liquids.

Published in:

Crystals (2073-4352), 2024, v. 14, n. 9, p. 815, doi. 10.3390/cryst14090815

By:

Tschauner, Oliver

Publication type:

Article

High-Temperature Evolution of the Incommensurate Composite Crystal Ca0.83CuO2.

Published in:

Crystals (2073-4352), 2020, v. 10, n. 7, p. 630, doi. 10.3390/cryst10070630

By:

Righi, Lara;
Merlini, Marco;
Gemmi, Mauro

Publication type:

Article

Pressure-Induced Phase Transitions in Sesquioxides.

Published in:

Crystals (2073-4352), 2019, v. 9, n. 12, p. 630, doi. 10.3390/cryst9120630

By:

Manjón, Francisco Javier;
Sans, Juan Angel;
Ibáñez, Jordi;
Pereira, André Luis de Jesús

Publication type:

Article

Features of Tribooxidation of the High-Entropy Coating (AlCrZrTiTa)N during Dry High-Speed Cutting.

Published in:

Coatings (2079-6412), 2023, v. 13, n. 9, p. 1508, doi. 10.3390/coatings13091508

By:

Kovalev, Anatoly;
Wainstein, Dmitry;
Konovalov, Egor;
Vakhrushev, Vladimir;
Fox-Rabinovich, German;
Fox-Rabinovich, Michael;
Dmitrievskii, Stanislav;
Tomchuk, Alexandr

Publication type:

Article

Changes in properties of H2 molecules at the fluid–fluid phase transition in warm dense hydrogen.

Published in:: Contributions to Plasma Physics, 2022, v. 62, n. 8, p. 1, doi. 10.1002/ctpp.202100227
Publication type:: Article

Structural complexity in ramp-compressed sodium to 480 GPa.

Published in:

Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-29813-4

By:

Polsin, Danae N.;
Lazicki, Amy;
Gong, Xuchen;
Burns, Stephen J.;
Coppari, Federica;
Hansen, Linda E.;
Henderson, Brian J.;
Huff, Margaret F.;
McMahon, Malcolm I.;
Millot, Marius;
Paul, Reetam;
Smith, Raymond F.;
Eggert, Jon H.;
Collins, Gilbert W.;
Rygg, J. Ryan

Publication type:

Article

Long range and highly tunable interaction between local spins coupled to a superconducting condensate.

Published in:

Nature Communications, 2021, v. 12, n. 1, p. 1, doi. 10.1038/s41467-021-26802-x

By:

Küster, Felix;
Brinker, Sascha;
Lounis, Samir;
Parkin, Stuart S. P.;
Sessi, Paolo

Publication type:

Article

Machine learning based energy-free structure predictions of molecules, transition states, and solids.

Published in:

Nature Communications, 2021, v. 12, n. 1, p. 1, doi. 10.1038/s41467-021-24525-7

By:

Lemm, Dominik;
von Rudorff, Guido Falk;
von Lilienfeld, O. Anatole

Publication type:

Article

Thermophysical States of MgSiO3 Liquid up to Terapascal Pressures: Implications for Magma Oceans in Super‐Earths and Sub‐Neptunes.

Published in:

Journal of Geophysical Research. Planets, 2025, v. 130, n. 4, p. 1, doi. 10.1029/2024JE008678

By:

Luo, Haiyang;
Deng, Jie

Publication type:

Article

Unravelling the anisotropic light-matter interaction in strain-engineered trihalide MoCl3.

Published in:

Nano Research, 2024, v. 17, n. 4, p. 2981, doi. 10.1007/s12274-023-6162-4

By:

Sun, Yuxuan;
Liu, Ziang;
Li, Zeya;
Qin, Feng;
Huang, Junwei;
Qiu, Caiyu;
Yuan, Hongtao

Publication type:

Article

Quantum Coherence of Atoms with Dipole–Dipole Interaction and Collective Damping in the Presence of an Optical Field.

Published in:

Symmetry (20738994), 2021, v. 13, n. 12, p. 2327, doi. 10.3390/sym13122327

By:

Algarni, Mariam;
Berrada, Kamal;
Abdel-Khalek, Sayed;
Eleuch, Hichem

Publication type:

Article

Quantum Calculations on Ion Channels: Why Are They More Useful Than Classical Calculations, and for Which Processes Are They Essential?

Published in:

Symmetry (20738994), 2021, v. 13, n. 4, p. 655, doi. 10.3390/sym13040655

By:

Kariev, Alisher M.;
Green, Michael E.;
Lavagno, Andrea

Publication type:

Article

A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open Database.

Published in:

Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00780-2

By:

Vaitkus, Antanas;
Merkys, Andrius;
Sander, Thomas;
Quirós, Miguel;
Thiessen, Paul A.;
Bolton, Evan E.;
Gražulis, Saulius

Publication type:

Article

Crystal structure of (1,4,7,10,13,16-hexaoxacyclooctadecane-κ6O6)potassium(2-methylphenylamino)ethyl-2-methylphenylamide ammoniate (1/3.5), [K(18-crown-6)](o-CH3C6H4)NH(CH2)2N(o-CH3C6H4) 3.5 NH3, C28H53.5KN5.5O6

Published in:

Zeitschrift für Kristallographie / New Crystal Structures, 2022, v. 237, n. 5, p. 897, doi. 10.1515/ncrs-2022-0275

By:

Wallach, Christoph;
Klein, Wilhelm;
Fässler, Thomas F.

Publication type:

Article

Decline of protein structure rigidity with interatomic distance.

Published in:

BMC Bioinformatics, 2021, v. 22, n. 1, p. 1, doi. 10.1186/s12859-021-04393-0

By:

Carugo, Oliviero

Publication type:

Article

First-Principles Modeling of Oxygen Adsorption on Ag-Doped LaMnO3 (001) Surface.

Published in:

Journal of Electronic Materials, 2020, v. 49, n. 2, p. 1421, doi. 10.1007/s11664-019-07814-2

By:

Abuova, A. U.;
Mastrikov, Yu. A.;
Kotomin, E. A.;
Piskunov, S. N.;
Inerbaev, T. M.;
Akilbekov, A. T.

Publication type:

Article

Enhancement of Curie Temperature ( T) and Magnetization of Fe-Ni Invar alloy Through Cu Substitution and with He Ion Irradiation.

Published in:

Journal of Electronic Materials, 2016, v. 45, n. 4, p. 2258, doi. 10.1007/s11664-015-4293-4

By:

Khan, Sajjad;
Ziya, Amer;
Ibrahim, Ather;
Atiq, Shabbar;
Usman, Muhammad;
Ahmad, Naseeb;
Shakeel, Muhammad

Publication type:

Article