Works matching DE "INTERATOMIC distances"

Results: 254

Inside Back Cover: Three‐Electron Uric Acid Oxidation via Interdistance‐Dependent Switching Pathways in Correlated Single‐Atom Catalysts for Boosting Sensing Signals (Angew. Chem. 20/2025).

Published in:

Angewandte Chemie, 2025, v. 137, n. 20, p. 1, doi. 10.1002/ange.202506107

By:

Jiang, Bowen;
Zhang, Heng;
Pan, Rui;
Ji, Min;
Zhu, Lin;
Zhang, Guoju;
Liu, Jing;
Shi, Huihui;
Huang, Huang;
Wan, Shu;
Yin, Kuibo;
Sun, Litao

Publication type:

Article

Three‐Electron Uric Acid Oxidation via Interdistance‐Dependent Switching Pathways in Correlated Single‐Atom Catalysts for Boosting Sensing Signals.

Published in:

Angewandte Chemie, 2025, v. 137, n. 20, p. 1, doi. 10.1002/ange.202500474

By:

Jiang, Bowen;
Zhang, Heng;
Pan, Rui;
Ji, Min;
Zhu, Lin;
Zhang, Guoju;
Liu, Jing;
Shi, Huihui;
Huang, Huang;
Wan, Shu;
Yin, Kuibo;
Sun, Litao

Publication type:

Article

Application of 3D atom pair map in an attention model for enhanced drug virtual screening.

Published in:

Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-01023-2

By:

Ryu, Gina;
Kim, Wankyu

Publication type:

Article

Atomistic-to-continuum convergence for quasi-static crack growth in brittle materials.

Published in:

Mathematical Models & Methods in Applied Sciences, 2025, v. 35, n. 6, p. 1325, doi. 10.1142/S0218202525500198

By:

Friedrich, Manuel;
Seutter, Joscha

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

The structural and magnetic characterization of ironstone-derived magnetite ceramic nanopowders.

Published in:

Journal of Materials Science: Materials in Electronics, 2020, v. 31, n. 15, p. 12398, doi. 10.1007/s10854-020-03786-w

By:

Husain, H.;
Sulthonul, M.;
Hariyanto, B.;
Taryana, Y.;
Klyusubun, W.;
Wannapaiboon, S.;
Darminto, D.;
Pratapa, S.

Publication type:

Article

Effect of Double-Atom Vacancy Defects on the Elastic Properties of Single-Layered Graphene Sheets.

Published in:

Strength of Materials, 2017, v. 49, n. 6, p. 865, doi. 10.1007/s11223-018-9932-6

By:

Wang, Z.;
Yu, Z.;
Sun, X.;
Li, H.;
Wang, Y.

Publication type:

Article

Atomic Force Microscopy Simulation by MD/Continuum Coupling Method.

Published in:

Integrated Ferroelectrics, 2014, v. 155, n. 1, p. 33, doi. 10.1080/10584587.2014.905108

By:

Senda, Yasuhiro;
Imahashi, Nobuyuki;
Shimamura, Shuji;
Blomqvist, Janne;
Nieminen, Risto

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

Unveiling the Enigma of Matter under Extreme Conditions: From Planetary Cores to Functional Materials.

Published in:

Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-45240-x

By:

Song, Yang;
Luo, Wei;
Wang, Yuejian;
Jin, Changqing

Publication type:

Article

Partial spectral flow and the Aharonov–Bohm effect in graphene.

Published in:

European Physical Journal C -- Particles & Fields, 2020, v. 80, n. 9, p. N.PAG, doi. 10.1140/epjc/s10052-020-08464-z

By:

Katsnelson, Mikhail I.;
Nazaikinskii, Vladimir

Publication type:

Article

CONSIDERATIONS REGARDING THE EVOLUTION OF THE STEEL THERMAL STATE IN THE CONTINUOUS CASTING PLANT.

Published in:

Annals of the University Dunarea de Jos of Galati: Fascicle IX, Metallurgy & Materials Science, 2020, v. 38, n. 4, p. 25, doi. 10.35219/mms.2020.4.05

By:

BORDEI, Marian

Publication type:

Article

CONSIDERATIONS REGARDING THE EVOLUTION OF THE SOLIDIFIED CRUST AT THE CONTINUOUS CASTING STEEL.

Published in:

Annals of the University Dunarea de Jos of Galati: Fascicle IX, Metallurgy & Materials Science, 2020, v. 38, n. 4, p. 22, doi. 10.35219/mms.2020.4.04

By:

BORDEI, Marian

Publication type:

Article

MATHEMATICAL MODELING OF THE GRAPHITIZATION PROCESS APPLIED TO NODULAR CAST IRON PARTS.

Published in:

Annals of the University Dunarea de Jos of Galati: Fascicle IX, Metallurgy & Materials Science, 2020, v. 38, n. 4, p. 17, doi. 10.35219/mms.2020.4.03

By:

VASILESCU, Elisabeta;
NEACȘU, Marian-Iulian

Publication type:

Article

A MOLECULAR DYNAMICS CALCULATION TO CASCADE DAMAGE PROCESSES.

Published in:

Annals of the University Dunarea de Jos of Galati: Fascicle IX, Metallurgy & Materials Science, 2020, v. 38, n. 4, p. 13, doi. 10.35219/mms.2020.4.02

By:

QADR, Hiwa Mohammad

Publication type:

Article

New structures of Class II Fructose-1,6-Bisphosphatase from Francisella tularensis provide a framework for a novel catalytic mechanism for the entire class.

Published in:

PLoS ONE, 2023, v. 18, n. 6, p. 1, doi. 10.1371/journal.pone.0274723

By:

Selezneva, Anna I.;
Harding, Luke N. M.;
Gutka, Hiten J.;
Movahedzadeh, Farahnaz;
Abad-Zapatero, Celerino

Publication type:

Article

Inhibition of the Vesicular Glutamate Transporter (VGLUT) with Congo Red Analogs: New Binding Insights.

Published in:

Neurochemical Research, 2021, v. 46, n. 3, p. 494, doi. 10.1007/s11064-020-03182-0

By:

Hitt, David M.;
Zwicker, Jeffery D.;
Chao, Chih-Kai;
Patel, Sarjubhai A.;
Gerdes, John M.;
Bridges, Richard J.;
Thompson, Charles M.

Publication type:

Article

Theoretical prediction of disulfide defects (S22−) in molybdenum disulfide monolayers.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06306-x

By:

Ryzhikov, Maxim R.;
Kozlova, Svetlana G.

Publication type:

Article

Exploring Cyclic Hydrogen Bonds and Polymorphic Potential in 1,2-Diols Through Hirshfeld Analyses and Fingerprint Plots.

Published in:

Journal of Chemical Crystallography, 2024, v. 54, n. 1, p. 18, doi. 10.1007/s10870-023-00997-x

By:

Farfán-Paredes, Mónica;
Ochoa, Ma. Eugenia;
Santillan, Rosa;
Farfán, Norberto

Publication type:

Article

Weak Interaction Based Interpretation of Crystal Packing Characteristics of Aromatic Rings Accumulating Molecules: Hirshfeld Surface Analyses Reinforced X-ray Crystal Study on 1,8-Dibenzoyl-7-Ethoxynaphthalen-2-ol and Its 2-Ethoxylated Homologue.

Published in:

Journal of Chemical Crystallography, 2023, v. 53, n. 4, p. 483, doi. 10.1007/s10870-023-00987-z

By:

Iida, Kikuko;
Doi, Taiki;
Isogai-Koda, Atsumi;
Noguchi, Keiichi;
Yonezawa, Noriyuki;
Okamoto, Akiko

Publication type:

Article

Exploring the Dynamical Nature of Intermolecular Hydrogen Bonds in Benzamide, Quinoline and Benzoic Acid Derivatives.

Published in:

Molecules, 2022, v. 27, n. 24, p. 8847, doi. 10.3390/molecules27248847

By:

Wojtkowiak, Kamil;
Jezierska, Aneta

Publication type:

Article

Influence of the Active Site Flexibility on the Efficiency of Substrate Activation in the Active Sites of Bi-Zinc Metallo-β-Lactamases.

Published in:

Molecules, 2022, v. 27, n. 20, p. 7031, doi. 10.3390/molecules27207031

By:

Krivitskaya, Alexandra V.;
Khrenova, Maria G.

Publication type:

Article

The Distance between Minima of Electron Density and Electrostatic Potential as a Measure of Halogen Bond Strength.

Published in:

Molecules, 2022, v. 27, n. 15, p. 4848, doi. 10.3390/molecules27154848

By:

Chakalov, Edem R.;
Tupikina, Elena Yu.;
Ivanov, Daniil M.;
Bartashevich, Ekaterina V.;
Tolstoy, Peter M.

Publication type:

Article

Simultaneous Estimation of Two Coupled Hydrogen Bond Geometries from Pairs of Entangled NMR Parameters: The Test Case of 4-Hydroxypyridine Anion.

Published in:

Molecules, 2022, v. 27, n. 12, p. 3923, doi. 10.3390/molecules27123923

By:

Tupikina, Elena Yu.;
Sigalov, Mark V.;
Tolstoy, Peter M.

Publication type:

Article

Revealing Intra- and Intermolecular Interactions Determining Physico-Chemical Features of Selected Quinolone Carboxylic Acid Derivatives.

Published in:

Molecules, 2022, v. 27, n. 7, p. 2299, doi. 10.3390/molecules27072299

By:

Wojtkowiak, Kamil;
Jezierska, Aneta;
Panek, Jarosław J.

Publication type:

Article

John B. Goodenough's Role in Solid State Chemistry Community: A Thrilling Scientific Tale Told by a French Chemist †.

Published in:

Molecules, 2020, v. 25, n. 24, p. 6040, doi. 10.3390/molecules25246040

By:

Pouchard, Michel;
Maggard, Paul A.

Publication type:

Article

From Infrared Spectra to Macroscopic Mechanical Properties of sH Gas Hydrates through Atomistic Calculations.

Published in:

Molecules, 2020, v. 25, n. 23, p. 5568, doi. 10.3390/molecules25235568

By:

Daghash, Shaden M.;
Servio, Phillip;
Rey, Alejandro D.;
Maeda, Nobuo;
Wang, Zhiyuan;
Shen, Xiaodong;
Palafox, Mauricio Alcolea

Publication type:

Article

Memory Effect in the Spatial Series Based on Diamond and Graphite Crystals.

Published in:

Molecules, 2020, v. 25, n. 22, p. 5387, doi. 10.3390/molecules25225387

By:

Grigoreva, Ludmila;
Razdolsky, Alexander;
Kazachenko, Vladimir;
Strakhova, Nadezhda;
Grigorev, Veniamin

Publication type:

Article

Phosphine Oxides as Spectroscopic Halogen Bond Descriptors: IR and NMR Correlations with Interatomic Distances and Complexation Energy.

Published in:

Molecules, 2020, v. 25, n. 6, p. 1406, doi. 10.3390/molecules25061406

By:

Ostras', Alexei S.;
Ivanov, Daniil M.;
Novikov, Alexander S.;
Tolstoy, Peter M.;
Shenderovich, Ilya G.

Publication type:

Article

Die Serie caesiumhaltiger Thioarsenate(V) der Lanthanoide vom Formeltyp Cs3Ln[AsS4]2 mit Ln = La–Nd und Sm.

Published in:

Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2024, v. 79, n. 1, p. 29, doi. 10.1515/znb-2023-0066

By:

Engel, Katja;
Schleid, Thomas

Publication type:

Article

The solid solutions TbCuIn1–xMx (M = Al, Ga).

Published in:

Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2022, v. 77, n. 7/8, p. 549, doi. 10.1515/znb-2022-0042

By:

Horiacha, Myroslava;
Nychyporuk, Galyna;
Pöttgen, Rainer;
Zaremba, Vasyl

Publication type:

Article

Crystal structure of Dy11Ge4.33In5.67 and Tm11Ge4In6 from X-ray single-crystal and powder data.

Published in:

Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2022, v. 77, n. 4/5, p. 253, doi. 10.1515/znb-2021-0187

By:

Dominyuk, Nataliya;
Nychyporuk, Galyna;
Muts, Ihor;
Tyvanchuk, Yuriy;
Zaremba, Vasyl';
Pöttgen, Rainer

Publication type:

Article

Intermetallics of the types REPd3X2 and REPt3X2 (RE=La–Nd, Sm, Gd, Tb; X=In, Sn) with substructures featuring tin and In atoms in distorted square-planar coordination.

Published in:

Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2019, p. 865, doi. 10.1515/znb-2019-0166

By:

Engelbert, Simon;
Stegemann, Frank;
Bönnighausen, Judith;
Klenner, Steffen;
Janka, Oliver;
Pöttgen, Rainer

Publication type:

Article

The crystal structure of cubic C-type samarium sesquioxide, Sm2O3.

Published in:

Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2019, v. 74, n. 5, p. 433, doi. 10.1515/znb-2019-0042

By:

Kohlmann, Holger

Publication type:

Article

Viscosity of molten Cu-M alloys (M = Ni, Al).

Published in:

High Temperatures - High Pressures, 2023, v. 52, n. 3/4, p. 211, doi. 10.32908/hthp.v52.1365

By:

OSAMU TAKEDA;
NORITAKA OUCHI;
KOUNOSUKE TAKAGI;
YUZURU SATO;
HONGMIN ZHU

Publication type:

Article

High Pressure Quenched Glasses: unique structures and properties.

Published in:

Scientific Reports, 2020, v. 10, n. 1, p. 1, doi. 10.1038/s41598-020-66418-7

By:

Dmowski, W.;
Yoo, G. H.;
Gierlotka, S.;
Wang, H.;
Yokoyama, Y.;
Park, E. S.;
Stelmakh, S.;
Egami, T.

Publication type:

Article

Substitutions in Nd5−xTbxMo3O16+δ Series: Phase Formation, Atomistic Modeling, and Crystal Structure of Nd5Mo3O16+δ-Based Solid Solutions.

Published in:

Journal of Chemistry, 2023, v. 2023, p. 1, doi. 10.1155/2023/4479178

By:

Chebyshev, Konstantin A.;
Selikova, Nelly I.;
Pasechnik, Lyudmila V.;
Ignatov, A. V.

Publication type:

Article

Rietveld structural refinement of «A» type phosphostrontium carbonate hydroxyapatites.

Published in:

Powder Diffraction, 2013, v. 28, n. S2, p. S409, doi. 10.1017/S0885715613000870

By:

Jebri, Sonia;
Boughzala, Habib;
Bechrifa, Ali;
Jemal, Mohamed

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

RADIAL DISTRIBUTION ANALYSIS STUDIES OF Bi2Se3THIN FILMS.

Published in:

Chalcogenide Letters, 2014, v. 11, n. 6, p. 281

By:

OJHA, N. N.;
SHARMA, J. P.;
KUMAR, A.

Publication type:

Article

Structural analysis of Ni nanoparticles in thermal cooling by molecular dynamics.

Published in:

Bulletin of Materials Science, 2023, v. 46, n. 4, p. 1, doi. 10.1007/s12034-023-03037-8

By:

Agudelo-Giraldo, J D;
Arias-Mateus, D F;
Gomez-Hermida, M M;
Reyes-Pineda, H

Publication type:

Article

3d‐Orbital Regulation of Transition Metal Intercalated Vanadate as Optimized Cathodes for Calcium‐Ion Batteries.

Published in:

Advanced Functional Materials, 2024, v. 34, n. 2, p. 1, doi. 10.1002/adfm.202309753

By:

Zhao, Xu;
Li, Linyuan;
Zheng, Lirong;
Fan, Longlong;
Yi, Yong;
Zhang, Guobin;
Han, Cuiping;
Li, Baohua

Publication type:

Article

On the interpretation of Mössbauer isomer shifts of iron-organic compounds.

Published in:

Journal of Radioanalytical & Nuclear Chemistry, 2023, v. 332, n. 7, p. 2613, doi. 10.1007/s10967-023-08933-1

By:

Dedushenko, Sergey K.;
Perfiliev, Yurii D.

Publication type:

Article

L-Cysteine Oxalates with Dimeric and Trimeric Cations.

Published in:

Journal of Structural Chemistry, 2024, v. 65, n. 10, p. 2088, doi. 10.1134/S0022476624100172

By:

Ghazaryan, V. V.;
Giester, G.;
Minkov, V. S.;
Boldyreva, E. V.;
Petrosyan, A. M.

Publication type:

Article

ELECTRON TRANSPORT THROUGH THE Mo6S8 MOLECULE IN THE ELECTRODE–CLUSTER– ELECTRODE SYSTEM: EFFECT OF THE CLUSTER REMOTENESS AND ORIENTATION RELATIVE TO THE ELECTRODES.

Published in:

Journal of Structural Chemistry, 2022, v. 63, n. 11, p. 1745, doi. 10.1134/S0022476622110038

By:

Ryzhikov, M. R.;
Kozlova, S. G.

Publication type:

Article

SYNTHESIS AND STRUCTURAL CHARACTERIZATION OF SCINTILLATION SINGLE CRYSTALS OF CESIUM HEXACHLOROHAFNATE Cs2HfCl6.

Published in:

Journal of Structural Chemistry, 2021, v. 62, n. 11, p. 1774, doi. 10.1134/S0022476621110147

By:

Smirnova, E. S.;
Sidorova, E. V.;
Sinel'nikov, A. N.;
Sinel'nikov, N. N.;
Sorokin, Т. A.;
Artemov, V. V.;
Alekseeva, O. A.

Publication type:

Article

A Complex Powder X-Ray Diffraction Study of Copper-Cerium Oxide Catalysts Prepared by the Pechini Method.

Published in:

Journal of Structural Chemistry, 2019, v. 60, n. 9, p. 1496, doi. 10.1134/S0022476619090154

By:

Pakharukova, V. P.;
Moroz, E. M.;
Potemkin, D. I.;
Snytnikov, P. V.

Publication type:

Article

To the question on the molecular structure of the isobutanol molecule.

Published in:

Journal of Structural Chemistry, 2015, v. 56, n. 1, p. 17, doi. 10.1134/S0022476615010035

By:

Kadzhar, Ch.;
Ismailzade, G.;
Menzeleev, M.;
Movsumov, I.

Publication type:

Article