Works about BOND angles

Results: 467

σ–σ* conjugation Across Si─O─Si Bonds.

Published in:

Macromolecular Rapid Communications, 2025, v. 46, n. 10, p. 1, doi. 10.1002/marc.202500081

By:

Zhang, Zijing;
Pilon, Cecilia;
Kaehr, Hana;
Pimbaotham, Pimjai;
Jungsuttiwong, Siriporn;
Laine, Richard M.

Publication type:

Article

Chiral Pseudo- D 6h Dy(III) Single-Molecule Magnet Based on a Hexaaza Macrocycle.

Published in:

Molecules, 2025, v. 30, n. 9, p. 2043, doi. 10.3390/molecules30092043

By:

Liu, Jia-Hui;
Jin, Yi-Shu;
Tang, Jinkui;
Liu, Cai-Ming;
Zhang, Yi-Quan;
Kou, Hui-Zhong

Publication type:

Article

A self-conformation-aware pre-training framework for molecular property prediction with substructure interpretability.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-59634-0

By:

Qiao, Jianbo;
Jin, Junru;
Wang, Ding;
Teng, Saisai;
Zhang, Junyu;
Yang, Xuetong;
Liu, Yuhang;
Wang, Yu;
Cui, Lizhen;
Zou, Quan;
Su, Ran;
Wei, Leyi

Publication type:

Article

STRUCTURAL AND MORPHOLOGICAL STUDIES OF ZnO NANOPARTICLES: MOLECULAR DYNAMICS STUDY.

Published in:

Journal of Physical Studies, 2025, v. 29, n. 1, p. 1, doi. 10.30970/jps.29.1601

By:

Savka, S. S.;
Bovhyra, R. V.;
Venhryn, Yu. I.;
Popovych, D. I.

Publication type:

Article

Uncertainties of recalculated bond lengths, angles and polyhedral volumes as implemented in the Crystal Palace program for parametric crystal structure analysis.

Published in:

Acta Crystallographica. Section A, Foundations & Advances, 2025, v. 81, n. 3, p. 202, doi. 10.1107/S2053273325002682

By:

Angel, Ross J.;
Mazzucchelli, Mattia L.;
Baratelli, Lisa;
Schweinle, Catherine F.;
Balić-Žunić, Tonci;
Gonzalez-Platas, Javier;
Alvaro, Matteo

Publication type:

Article

Simulating Non‐Adiabatic Dynamics of Photoexcited Phenyl Azide: Investigating Electronic and Structural Relaxation en Route to the Formation of Phenyl Nitrene.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 7, p. 1, doi. 10.1002/chem.202302178

By:

Das, Sambit K.;
Odelius, Michael;
Banerjee, Ambar

Publication type:

Article

Post‐Synthetic Nucleobase Modification of Oligodeoxynucleotides by Sonogashira Coupling and Influence of Alkynyl Modifications on the Duplex‐Forming Ability.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 63, p. 1, doi. 10.1002/chem.202301928

By:

Mikami, Atsushi;
Mori, Shohei;
Osawa, Takashi;
Obika, Satoshi

Publication type:

Article

Sterically Frustrated Aromatic Enes with Various Colors Originating from Multiple Folded and Twisted Conformations in Crystal Polymorphs**.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 28, p. 1, doi. 10.1002/chem.202200286

By:

Nishiuchi, Tomohiko;
Aibara, Seito;
Yamakado, Takuya;
Kimura, Ryo;
Saito, Shohei;
Sato, Hiroyasu;
Kubo, Takashi

Publication type:

Article

Fenestrane in der Synthese: einzigartige und inspirierende Grundgerüste.

Published in:

Angewandte Chemie, 2013, v. 125, n. 49, p. 13020, doi. 10.1002/ange.201304555

By:

Boudhar, Aicha;
Charpenay, Mélanie;
Blond, Gaëlle;
Suffert, Jean

Publication type:

Article

Suppression of intermediate antiferroelectric phase in sub-micron grain size Na0.5Bi0.5TiO3 ceramics.

Published in:

Journal of Materials Science: Materials in Electronics, 2022, v. 33, n. 33, p. 25006, doi. 10.1007/s10854-022-09209-2

By:

Venkidu, L.;
Jain Ruth, D. E.;
Veera Gajendra Babu, M.;
Esther Rubavathi, P.;
Dhayanithi, D.;
Giridharan, N. V.;
Sundarakannan, B.

Publication type:

Article

Reply to comment on "effect of Sr substitution on the structural properties of LaCrO3 perovskite".

Published in:

Journal of Materials Science: Materials in Electronics, 2022, v. 33, n. 26, p. 20466, doi. 10.1007/s10854-022-08924-0

By:

Kumar, Ravinder;
Singh, Kapil Dev;
Kumar, Ravi

Publication type:

Article

Effect of Sr substitution on structural properties of LaCrO3 perovskite.

Published in:

Journal of Materials Science: Materials in Electronics, 2022, v. 33, n. 15, p. 12039, doi. 10.1007/s10854-022-08164-2

By:

Kumar, Ravinder;
Singh, Kapil Dev;
Kumar, Ravi

Publication type:

Article

Effect of annealing temperature on the electromagnetic properties of La0.8Sr0.2MnO3 prepared by sol–gel process.

Published in:

Journal of Materials Science: Materials in Electronics, 2022, v. 33, n. 13, p. 9830, doi. 10.1007/s10854-022-07954-y

By:

Liu, Gu;
Wang, Weichao;
Wang, Liuying;
Ge, Chaoqun;
Wang, Wenhao;
Wang, Long;
Xu, Kejun;
Chen, Mengzhou

Publication type:

Article

Structural, electrical, and magnetic studies of Cu2+ substituted MnFe2O4 nanoferrites synthesized via solution combustion technique.

Published in:

Journal of Materials Science: Materials in Electronics, 2022, v. 33, n. 10, p. 7528, doi. 10.1007/s10854-022-07897-4

By:

Sharma, Hem Raj;
Batoo, Khalid Mujasam;
Sharma, Pankaj;
Bhardwaj, Sumit;
Kuchhal, Piyush;
Jasrotia, Rohit;
Sharma, Indu;
Kumar, Gagan

Publication type:

Article

Microwave absorption design of water by the combination of dipole polarization and interfacial polarization.

Published in:

Journal of Materials Science: Materials in Electronics, 2022, v. 33, n. 9, p. 6411, doi. 10.1007/s10854-022-07813-w

By:

Zhang, Min;
Fan, Xiaomeng;
Ye, Fang;
Xue, Jimei;
Fan, Shangwu;
Cheng, Laifei

Publication type:

Article

The enhanced multiferroic properties of BiFeO3 composite film by doping ions in the magnetic layer.

Published in:

Journal of Materials Science: Materials in Electronics, 2021, v. 32, n. 4, p. 4639, doi. 10.1007/s10854-020-05203-8

By:

Li, Jincheng;
Tan, Guoqiang;
Ren, Xixi;
Ao, Di;
Liu, Chenjun;
Ren, Huijun;
Xia, Ao;
Liu, Wenlong

Publication type:

Article

Structural, optical, and magnetic properties of compositionally complex bismuth ferrite (BiFeO3).

Published in:

Journal of Materials Science: Materials in Electronics, 2020, v. 31, n. 22, p. 19713, doi. 10.1007/s10854-020-04497-y

By:

Sen, Aungkan;
Hasan, Md Khalid;
Munna, Ahsan Habib;
Roy, Dev Jyoti;
Hassan, Md Rahat Al;
Gulshan, Fahmida

Publication type:

Article

Experimental and theoretical investigations on the spinel structure of Co2O3 nanoparticles synthesized via simple co-precipitation method.

Published in:

Journal of Materials Science: Materials in Electronics, 2020, v. 31, n. 19, p. 16769, doi. 10.1007/s10854-020-04232-7

By:

Rajeevgandhi, C.;
Sathiyamurthy, K.;
Guganathan, L.;
Savithiri, S.;
Bharanidharan, S.;
Mohan, K.

Publication type:

Article

Room temperature dual ferroic behavior induced by (Bi, Ni) co-doping in nanocrystalline Nd0.7Bi0.3Fe1−xNixO3 (0 ≤ x ≤ 0.3).

Published in:

Journal of Materials Science: Materials in Electronics, 2020, v. 31, n. 14, p. 11010, doi. 10.1007/s10854-020-03649-4

By:

Somvanshi, Anand;
Husain, Shahid;
Manzoor, Samiya;
Tiwari, Shubham;
Fatema, Mehroosh;
Khan, Wasi

Publication type:

Article

Effect of A-site cationic radius on ceramic La0.67−xDyxSr0.33MnO3 prepared by sol–gel technique.

Published in:

Journal of Materials Science: Materials in Electronics, 2020, v. 31, n. 10, p. 7623, doi. 10.1007/s10854-020-03275-0

By:

Ling, Fuxin;
Li, Di;
Li, Ling;
Zhang, Hui;
Yu, Ping;
Chen, Qingming

Publication type:

Article

K dopant effect on La0.7KxCa0.3-xMnO3 (x=0, 0.05, 0.1) perovskite compounds: the structural, magnetic and magnetocaloric properties.

Published in:

Journal of Materials Science: Materials in Electronics, 2020, v. 31, n. 9, p. 6875, doi. 10.1007/s10854-020-03249-2

By:

Tekgül, Atakan;
Ünlü, Cumhur Gökhan;
Sarlar, Kagan;
Kucuk, Ilker

Publication type:

Article

Enhanced morphology of l-histidinium 4-methylbenzene sulfonate via recrystallization and study on its physio-chemical properties.

Published in:

Journal of Materials Science: Materials in Electronics, 2020, v. 31, n. 7, p. 5635, doi. 10.1007/s10854-020-03130-2

By:

Madhangi, M.;
Jauhar, RO. MU.;
Era, Paavai.;
Murugakoothan, P.

Publication type:

Article

Structural, optical, and dielectric properties of LaFe1−xMnxO3 (x = 0.00, 0.05, 0.10, 0.15, and 0.20) perovskites.

Published in:

Journal of Materials Science: Materials in Electronics, 2019, v. 30, n. 20, p. 18584, doi. 10.1007/s10854-019-02211-1

By:

Triyono, D.;
Laysandra, H.;
Liu, H. L.;
Anugrah, A. W.

Publication type:

Article

Structures, stabilities and electronic properties of nitrogen dioxide adsorbed and embedded boron nitride clusters with different diameters.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 11, p. 1, doi. 10.1007/s00214-023-03058-w

By:

Li, Zhi;
Li, Jia-cong;
Yin, Jia-hui;
Yang, Shu-qi;
Zhao, Zhen

Publication type:

Article

Details of CO2 electrochemical reduction reaction (CO2ERR) on Mn–MoS2 monolayer: a DFT study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 7, p. 1, doi. 10.1007/s00214-023-03001-z

By:

Afugu, Amos;
Kwawu, Caroline R.;
Menkah, Elliot;
Tia, Richard;
Adei, Evans

Publication type:

Article

Quantum Chemical Evaluation on the Structure, Spectroscopic, QSAR Modeling and Topological Insight of Nuarimol.

Published in:

Polycyclic Aromatic Compounds, 2024, v. 44, n. 6, p. 3633, doi. 10.1080/10406638.2023.2237630

By:

Godwini, R.;
Monicka, J. Clemy;
Victoria, S. Grace

Publication type:

Article

An Efficient Procedure of Synthesis, DFT Calculation and Theoretical Investigation of 4‐Thiazolidinone Fused Thiopyrimidine Derivatives as Antimicrobial Agents.

Published in:

Polycyclic Aromatic Compounds, 2022, v. 42, n. 8, p. 5352, doi. 10.1080/10406638.2021.1934491

By:

Ghoneim, Amira Atef;
Zordok, Wael A.

Publication type:

Article

Molecular Docking, Spectroscopic, and Computational Studies of 2-{3-(4-Chlorophenyl)-5-[4-(Propan-2-yl) Phenyl]-4, 5-Dihydro-1H-Pyrazol-1-yl}-1, 3-Thiazol-4(5H)-One.

Published in:

Polycyclic Aromatic Compounds, 2022, v. 42, n. 5, p. 2222, doi. 10.1080/10406638.2020.1830810

By:

Jayasudha, J.;
Balachandran, V.;
Narayana, B.

Publication type:

Article

Influence of Er doping on La site on lattice effect of low field magnetoresistance of manganite La0.7Ca0.3MnO3.

Published in:

Integrated Ferroelectrics, 2019, v. 198, n. 1, p. 1, doi. 10.1080/10584587.2019.1592570

By:

Zhang, Xin;
Zhang, Guangyu

Publication type:

Article

Eccentricity effect on horizontal capillary emptying.

Published in:

Journal of Fluid Mechanics, 2022, v. 945, p. 1, doi. 10.1017/jfm.2022.567

By:

Tan, Dongwen;
Zhou, Xinping;
Zhang, Gang;
Zhu, Chengwei;
Fu, Chenyu

Publication type:

Article

A model to predict the oscillation frequency for drops pinned on a vertical planar surface.

Published in:

Journal of Fluid Mechanics, 2021, v. 928, p. 1, doi. 10.1017/jfm.2021.844

By:

Sakakeeny, J.;
Deshpande, C.;
Deb, S.;
Alvarado, J.L.;
Ling, Y.

Publication type:

Article

Tailoring of magnetism & electron transport of manganate thin films by controlling the Mn–O–Mn bond angles via strain engineering.

Published in:

Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-53722-9

By:

Henning, P.;
Gruhl, R.;
Ross, U.;
Roddatis, V.;
Bruchmann-Bamberg, V.;
Stroh, K. P.;
Seibt, M.;
Gegenwart, P.;
Moshnyaga, V.

Publication type:

Article

Electrical tuning of quantum light emitters in hBN for free space and telecom optical bands.

Published in:

Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-51504-x

By:

Dhu-al Shaik, Akbar Basha;
Palla, Penchalaiah;
Jenkins, David

Publication type:

Article

Exploring the promising application of Be12O12 nanocage for the abatement of paracetamol using DFT simulations.

Published in:

Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-45674-3

By:

Gul, Sana;
Kainat;
Ali, Qaisar;
Khan, Momin;
Ur Rehman, Munir;
AlAsmari, Abdullah F.;
Alasmari, Fawaz;
Alharbi, Metab

Publication type:

Article

Poly (ether sulfone) (PES)/polystyrene (PS) Thermoplastic Polymer Blend: Molecular Dynamics (MD) Simulation Methods and Experimental to Miscibility Evaluation.

Published in:

Journal of the Chemical Society of Pakistan, 2024, v. 46, n. 2, p. 146, doi. 10.52568/001438/jcsp/46.02.2024

By:

Kouhestani, Fateme;
Torangi, MohamadAli;
Motavalizadehkakhky, Alireza;
karazhyan, Reza;
Zhiani, Rahele

Publication type:

Article

Synthesis, DFT calculations and biological activity of a new Schiff base of 4-aminoantipyrine and its Co(II), Ni(II), Cu(II) and Zn(II) complexes and crystal structure of the Schiff base.

Published in:

Research on Chemical Intermediates, 2021, v. 47, n. 11, p. 4673, doi. 10.1007/s11164-021-04552-1

By:

Ramesh, Ajmeera;
Pawar, Ravider;
Shyam, Perugu;
Ramachandraiah, Allikayala

Publication type:

Article

Predicting scale-dependent chromatin polymer properties from systematic coarse-graining.

Published in:

Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-39907-2

By:

Kadam, Sangram;
Kumari, Kiran;
Manivannan, Vinoth;
Dutta, Shuvadip;
Mitra, Mithun K.;
Padinhateeri, Ranjith

Publication type:

Article

Emergent and robust ferromagnetic-insulating state in highly strained ferroelastic LaCoO3 thin films.

Published in:

Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-39369-6

By:

Li, Dong;
Wang, Hongguang;
Li, Kaifeng;
Zhu, Bonan;
Jiang, Kai;
Backes, Dirk;
Veiga, Larissa S. I.;
Shi, Jueli;
Roy, Pinku;
Xiao, Ming;
Chen, Aiping;
Jia, Quanxi;
Lee, Tien-Lin;
Dhesi, Sarnjeet S.;
Scanlon, David O.;
MacManus-Driscoll, Judith L.;
van Aken, Peter A.;
Zhang, Kelvin H. L.;
Li, Weiwei

Publication type:

Article

Synthesis, spectroscopic characterization and study the effect of gamma irradiation on VO2+, Mn2+, Zn2+, Ru3+, Pd2+, Ag+ and Hg2+ complexes and antibacterial activities.

Published in:

Arabian Journal of Chemistry, 2020, v. 13, n. 2, p. 4425, doi. 10.1016/j.arabjc.2019.08.007

By:

Aly, S.A.;
Elembaby, D.

Publication type:

Article

Physicochemical, quantum mechanical and thermoanalytical investigations of newly synthesized pentakis(2,4-dimethylphenoxo) niobium (V) as potential precursor of Nb2O5.

Published in:

Arabian Journal of Chemistry, 2019, v. 12, n. 8, p. 5268, doi. 10.1016/j.arabjc.2016.12.005

By:

Sharma, Manjula;
Sharma, Munish;
Sharma, Neeraj

Publication type:

Article

Fast, efficient fragment-based coordinate generation for Open Babel.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0372-5

By:

Yoshikawa, Naruki;
Hutchison, Geoffrey R.

Publication type:

Article

Assessment of Wettability and Contact Angle of Bonding Agent with Enamel Surface Etched by Five Commercially Available Etchants: An In Vitro Study.

Published in:

International Journal of Dentistry, 2021, p. 1, doi. 10.1155/2021/9457553

By:

Katyal, Deepika;
Subramanian, Aravind Kumar;
Venugopal, Adith;
Marya, Anand

Publication type:

Article

Structural transformation and electronic properties of 2-Methyl-2H-naphtho[1,8-de]triazine under hydrostatic compression.

Published in:

International Journal of Modern Physics C: Computational Physics & Physical Computation, 2020, v. 31, n. 09, p. N.PAG, doi. 10.1142/S0129183120501338

By:

Chen, Limin;
Zhang, Yanbin;
Zhang, Kun;
Huang, Xin;
Li, Jun;
Xie, Qiyun

Publication type:

Article

Structural and electronic transitions of crystalline 2,2′-iminobis (acetamide oxime) induced by different pressure.

Published in:

International Journal of Modern Physics C: Computational Physics & Physical Computation, 2020, v. 31, n. 2, p. N.PAG, doi. 10.1142/S0129183120500254

By:

Chen, Limin;
Zhang, Kun;
Huang, Xin;
Zhang, Yanbin;
Xie, Qiyun;
Li, Jun

Publication type:

Article

Molecular Engineering of Pure 2D Lead‐Iodide Perovskite Solar Absorbers Displaying Reduced Band Gaps and Dielectric Confinement.

Published in:

ChemSusChem, 2020, v. 13, n. 10, p. 2693, doi. 10.1002/cssc.202000028

By:

Febriansyah, Benny;
Lekina, Yulia;
Ghosh, Biplab;
Harikesh, Padinhare Cholakkal;
Koh, Teck Ming;
Li, Yongxin;
Shen, Zexiang;
Mathews, Nripan;
England, Jason

Publication type:

Article

High‐Pressure Band‐Gap Engineering and Metallization in the Perovskite Derivative Cs3Sb2I9.

Published in:

ChemSusChem, 2019, v. 12, n. 17, p. 3971, doi. 10.1002/cssc.201901388

By:

Wu, Lianwei;
Dong, Zhiying;
Zhang, Long;
Liu, Cailong;
Wang, Kai;
Zou, Bo

Publication type:

Article

Quenching of magnetism in NaO2 due to electrostatic interaction induced partial orbital ordering.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-05008-4

By:

Biswas, Sarajit;
De Raychaudhury, Molly

Publication type:

Article

Vibrational frequencies and intramolecular force constants for cisplatin: assessing the role of the platinum basis set and relativistic effects.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04937-4

By:

de Almeida, Caroline A.;
Pinto, Larissa P. N. M.;
Dos Santos, Hélio F.;
Paschoal, Diego F. S.

Publication type:

Article

Substituent control of photophysical properties for excited-state intramolecular proton transfer (ESIPT) of o-LHBDI derivatives: a TD-DFT investigation.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 5, p. 1, doi. 10.1007/s00894-020-04378-5

By:

Ni, Mei;
Su, Shenyang;
Fang, Hua

Publication type:

Article

Molecular and Crystal Structures of Some Bromocymantrenes.

Published in:

Journal of Chemical Crystallography, 2024, v. 54, n. 4, p. 336, doi. 10.1007/s10870-024-01026-1

By:

Sünkel, Karlheinz;
Klein-Heßling, Christian

Publication type:

Article