Works matching DE "BOND angles"

Results: 482

Role of the exchange and correlation interactions on the electronic and magnetic properties of small iron-oxide clusters.

Published in:

Journal of Nanoparticle Research, 2025, v. 27, n. 6, p. 1, doi. 10.1007/s11051-025-06355-6

By:

Rivera-Pérez, J. E.;
Saucedo-Anaya, S. A.;
Ruiz-Díaz, P.

Publication type:

Article

Photo-induced hydrous organic aggregates for photoactivatable luminescence.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-60766-6

By:

Ding, Zeyang;
Mo, Rufan;
Liu, Zonghang;
Peng, Ying;
Chen, Yixuan;
Li, Xiao;
Ma, Fulong;
Zhang, Guoqing;
Zhao, Zheng;
Alam, Parvej;
Wu, Bo;
Qiu, Zijie;
Tang, Ben Zhong

Publication type:

Article

5,5′-Di((E)-buta-1,3-dien-1-yl)-2,2′,3,3′-tetramethoxy-1,1′-biphenyl.

Published in:

Molbank, 2025, v. 2025, n. 2, p. M2018, doi. 10.3390/M2018

By:

Dettori, Maria Antonietta;
Fabbri, Davide;
Dallocchio, Roberto;
Carta, Paola

Publication type:

Article

Electrically Induced Negative Differential Resistance States Mediated by Oxygen Octahedra Coupling in Manganites for Neuronal Dynamics.

Published in:

Advanced Functional Materials, 2025, v. 35, n. 26, p. 1, doi. 10.1002/adfm.202419840

By:

Jaman, Azminul;
Fratino, Lorenzo;
Ahmadi, Majid;
Rocco, Rodolfo;
Kooi, Bart J.;
Rozenberg, Marcelo;
Banerjee, Tamalika

Publication type:

Article

Variable Unidentate Ligands in Cu(I)(XXY) and Cu(I)(XYZ) Complexes—Structural Aspects.

Published in:

Inorganics, 2025, v. 13, n. 6, p. 182, doi. 10.3390/inorganics13060182

By:

Melník, Milan;
Mikušová, Veronika;
Mikuš, Peter

Publication type:

Article

Cryogenic FIB Lift-Out Reveals Atomic-Scale Photoactive Homojunctions in Cadmium Yellow Paint from Matisse's "Flower Piece".

Published in:

Microscopy & Microanalysis, 2024, v. 30, p. 1, doi. 10.1093/mam/ozae044.057

By:

Colletta, Michael;
Levin, Barnaby D A;
Mass, Jennifer L;
Finnefrock, Adam C;
Muller, David A

Publication type:

Article

Syntheses of Molybdenum and Tungsten Imido Alkylidene Complexes that Contain a Bidentate Oxo/Thiolato Ligand.

Published in:

Helvetica Chimica Acta, 2020, v. 103, n. 6, p. 1, doi. 10.1002/hlca.202000068

By:

Tafazolian, Hosein;
VenkatRamani, Sudarsan;
Tsay, Charlene;
Schrock, Richard R.;
Müller, Peter

Publication type:

Article

Testing and Optimizing the Drude Polarizable Force Field for Blocked Amino Acids Based on High-Level Quantum-Mechanical Energy Surfaces.

Published in:

Journal of Computational Biophysics & Chemistry, 2022, v. 21, n. 4, p. 405, doi. 10.1142/S2737416521420023

By:

Chen, Jinfeng;
König, Gerhard

Publication type:

Article

CH4,N2和 CO2在煤表面的竞争吸附机理.

Published in:

Journal of Jilin University (Science Edition) / Jilin Daxue Xuebao (Lixue Ban), 2025, v. 63, n. 3, p. 943, doi. 10.13413/j.cnki.jdxblxb.2024187

By:

姜海洋

Publication type:

Article

NaPO3 高压结构行为的第一性原理理论研究.

Published in:

Chinese Journal of High Pressure Physics, 2024, v. 38, n. 5, p. 1, doi. 10.11858/gywlxb.20240755

By:

陈炜珊;
谭毅;
谭大勇;
肖万生

Publication type:

Article

Synthesis, characterization and theoretical studies of nitroxoline azo dye metal complexes and their role in mitigation of rheumatoid arthritis.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-06518-4

By:

El-Ghamry, Hoda A.;
Gaber, Mohamed;
Napolion, Mariam S.;
Atta, Amira;
Mohamed, Tarek M.;
El‐Wakiel, Nadia A.

Publication type:

Article

Sintering Temperature Dependent Optical and Vibrational Properties of Sm2NiMnO6 Nanoparticle.

Published in:

Journal of Nano- & Electronic Physics, 2019, v. 11, n. 6, p. 1, doi. 10.21272/jnep.11(6).06010

By:

Mukherjee, R.;
Sheikh, Md. S.;
Sinha, T. P.

Publication type:

Article

Stable four‐membered cyclosilylenes at theoretical levels.

Published in:

Journal of the Chinese Chemical Society, 2021, v. 68, n. 4, p. 541, doi. 10.1002/jccs.202000338

By:

Ayoubi‐Chianeh, Mojgan;
Kassaee, Mohamad Z.

Publication type:

Article

Copper(II) complexes containing pyridine‐based and phenolate‐based systems: Synthesis, characterization, DFT study, biomimetic catalytic activity of catechol oxidase and phenoxazinone synthase.

Published in:

Journal of the Chinese Chemical Society, 2020, v. 67, n. 1, p. 135, doi. 10.1002/jccs.201900113

By:

Ramadan, Abd El‐Motaleb M.;
Shaban, Shaban Y.;
Ibrahim, Mohammed M.;
El‐Hendawy, Morad M.;
Eissa, Hatem;
Al‐Harbi, Sami A.

Publication type:

Article

Optoelectronic properties of benzotrithiophene isomers: A density functional theory study.

Published in:

Journal of the Chinese Chemical Society, 2019, v. 66, n. 8, p. 891, doi. 10.1002/jccs.201800430

By:

Tripathi, Anuj;
Chetti, Prabhakar

Publication type:

Article

Oxygen Plasma‐Induced Modification of Structural and Electrical Properties of Pr0.5Sr0.5MnO3 Manganites.

Published in:

Physica Status Solidi. A: Applications & Materials Science, 2024, v. 221, n. 20, p. 1, doi. 10.1002/pssa.202400436

By:

Chettri, Pronita;
Kunwar, Bhakta;
Bhatt, Gurukrishna;
Mangavati, Suraj;
Sarma, Arun Kumar;
Okram, Gunadhor S.;
Chinnappareddy, Devaraja;
Rao, Ashok;
Deka, Utpal

Publication type:

Article

Topological structural analysis and dynamical properties in MgSiO3 liquid under compression.

Published in:

European Physical Journal B: Condensed Matter, 2022, v. 95, n. 4, p. 1, doi. 10.1140/epjb/s10051-022-00313-0

By:

Van Yen, Nguyen;
Plan, Emmanuel L. C. VI M.;
Kien, Pham Huu;
Nguyen, Anh Tien;
Van Hong, Nguyen;
Phan, Haidang

Publication type:

Article

In situ Raman measurements of z-cut α-quartz shocked to 10 GPa.

Published in:

European Physical Journal B: Condensed Matter, 2021, v. 94, n. 6, p. 1, doi. 10.1140/epjb/s10051-021-00125-8

By:

Yuan, Xian-hao;
Liu, Fu-sheng;
Liu, Qi-jun;
Chen, Hao

Publication type:

Article

Study of crystallization pathway and heterogeneous dynamics in supercooled liquid and amorphous iron.

Published in:

European Physical Journal B: Condensed Matter, 2019, v. 92, n. 10, p. N.PAG, doi. 10.1140/epjb/e2019-100250-7

By:

Kien, Pham Huu

Publication type:

Article

Synthesis, Characterization, and Computational Study of Novel 2-Phenoxyethyl Xanthate Ligand and Complexes with some Transitions Metals.

Published in:

Oriental Journal of Chemistry, 2023, v. 39, n. 6, p. 1556, doi. 10.13005/ojc/390616

By:

MOLLA-BABAKER, MOHAMMED MAHMOUD;
KHALID, MAHER;
AL-MUKHTAR, SAAD. E.

Publication type:

Article

The Effect of Poly vinyl chloride-co-vinyl acetate Crosslinking Agent on Mechanical Properties of Acrylic Primer for Concrete Substrate Application.

Published in:

Oriental Journal of Chemistry, 2018, v. 34, n. 1, p. 234, doi. 10.13005/ojc/340126

By:

NEGIM, EL-SAYED;
IRMUKHAMETOVA, GALIYA S.;
BEKBAYEVA, LYAZZAT;
BEKBAYEVA, AYAZHAN;
MUN, GRIGORIY A.

Publication type:

Article

Photoelectric properties and stability of the single-layer transition metal dichalcogenides under three stress states.

Published in:

Modern Physics Letters B, 2022, v. 36, n. 1, p. 1, doi. 10.1142/S0217984921505321

By:

Wang, Duo;
Yang, Lu

Publication type:

Article

Mechanical property of a three-dimensional freely rotating chain — A Monte Carlo approach.

Published in:

Modern Physics Letters B, 2021, v. 35, n. 14, p. N.PAG, doi. 10.1142/S0217984921502286

By:

Zhou, Zicong

Publication type:

Article

First principle studies on the structures, electronic properties and Raman spectrums of monolayer WX2 (X = S, Se, Te) under strain condition.

Published in:

Modern Physics Letters B, 2021, v. 35, n. 8, p. N.PAG, doi. 10.1142/S0217984921501359

By:

Huang, Shan;
Wang, Yanping;
Fan, Yawen;
Feng, Jinjiao;
Zhao, Hui;
Zhang, Yang

Publication type:

Article

Poisson's ratio in the all-inorganic perovskite monolayers.

Published in:

Modern Physics Letters B, 2020, v. 34, p. N.PAG, doi. 10.1142/S0217984921500020

By:

Liu, Kaijun;
Zeng, Weihao;
Liu, Danyang;
Quhe, Ruge

Publication type:

Article

The structural phase-transition pathway under compression and dynamic properties in liquid GeO2.

Published in:

Modern Physics Letters B, 2020, v. 34, n. 17, p. N.PAG, doi. 10.1142/S0217984920501870

By:

Kien, P. H.

Publication type:

Article

Structural properties of liquid aluminosilicate with varying Al2O3/SiO2 ratios: Insight from analysis and visualization of molecular dynamics data.

Published in:

Modern Physics Letters B, 2017, v. 31, n. 5, p. -1, doi. 10.1142/S0217984917500361

By:

Yen, N. V.;
Lan, M. T.;
Vinh, L. T.;
Hong, N. V.

Publication type:

Article

MICROSTRUCTURAL EVOLUTION OF DURING MELTING PROCESS.

Published in:

Modern Physics Letters B, 2013, v. 27, n. 31, p. -1, doi. 10.1142/S021798491350231X

By:

YAN, WANJUN;
XIE, QUAN;
GAO, TINGHONG;
GUO, XIAOTIAN

Publication type:

Article

Rietveld refinement and optical parameters of ZnO nanopowder synthesized by co-precipitation method.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2023, v. 37, n. 8, p. 1, doi. 10.1142/S0217979223500789

By:

Verma, Nirdosh;
Pathak, Dinesh

Publication type:

Article

The influence of pressure on the structural transformation and diffusion mechanism in lithium-silicate melt: Molecular dynamics simulation.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2020, v. 34, n. 32, p. N.PAG, doi. 10.1142/S0217979220503129

By:

Ha, Nguyen Thi Thanh

Publication type:

Article

The structural correlation and mechanical properties in amorphous hafnium oxide under pressure.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2020, v. 34, n. 22-24, p. N.PAG, doi. 10.1142/S0217979220401499

By:

Thoan, Nguyen-Hoang;
Do, Nguyen-Trung;
Trung, Nguyen-Ngoc;
Vinh, Le-Van

Publication type:

Article

Ab initio study of structural stability and electronic properties of GeV in diamond.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2020, v. 34, n. 6, p. N.PAG, doi. 10.1142/S0217979220500368

By:

Tan, Xin;
Liu, Zhixin;
Liu, Xuejie;
Ren, Yuan;
Sun, Shiyang;
Jia, Huiling

Publication type:

Article

The structural transition under compression and correlation between structural and dynamical heterogeneity for liquid Al2O3.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2019, v. 33, n. 31, p. N.PAG, doi. 10.1142/S0217979219503806

By:

Kien, P. H.;
An, P. M.;
Trang, G. T. T.;
Hung, P. K.

Publication type:

Article

The studies of the spin Hamiltonian parameters and local structures for various hexacyanometallates of paramagnetic salts with diluents.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2016, v. 30, n. 27, p. 1, doi. 10.1142/S0217979216502040

By:

Dong, Hui-Ning;
Liu, Xu-Sheng;
Zhou, Hong-Fei

Publication type:

Article

In silico comprehensive analysis of coding and non-coding SNPs in human mTOR protein.

Published in:

PLoS ONE, 2022, v. 17, n. 7, p. 1, doi. 10.1371/journal.pone.0270919

By:

Yasmin, Tahirah

Publication type:

Article

高温作用下石英力学性质响应特征的分子模拟.

Published in:

Journal of China University of Petroleum, 2025, v. 49, n. 3, p. 116, doi. 10.3969/j.issn.1673-5005.2025.03.012

By:

赫文豪;
刘利;
张润青;
赵嵩卿;
李雪;
史怀忠;
刘子龙;
范高建;
李永昕

Publication type:

Article

A combined solid-state 17O NMR, crystallographic, and computational study of oxiranes.

Published in:

Canadian Journal of Chemistry, 2020, v. 98, n. 8, p. 434, doi. 10.1139/cjc-2020-0114

By:

Rinald, Andrew;
Terskikh, Victor;
Schatte, Gabriele;
Wu, Gang

Publication type:

Article

DFT study of structural, electronic, and absorption properties of crystalline β-RDX under pressures.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 10, p. 968, doi. 10.1139/cjc-2013-0174

By:

Wu, Qiong;
Zhu, Weihua;
Xiao, Heming

Publication type:

Article

DFT study of structural, electronic, and absorption properties of crystalline β-RDX under pressures.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 10, p. 968, doi. 10.1139/cjc-2013-0174

By:

Wu, Qiong;
Zhu, Weihua;
Xiao, Heming

Publication type:

Article

ESR Study of Double-Exchange Phenomenon in Non-Stoichiometric LaMnO3+δ Correlated to the Crystal Structure.

Published in:

Journal of Electronic Materials, 2025, v. 54, n. 4, p. 2885, doi. 10.1007/s11664-024-11717-2

By:

Yahya, Mondher;
Hamzaoui, Ahmed Hichem

Publication type:

Article

Full Electronic Band Structure Characterization of Al-Doped ZnO Nanocrystalline Films Through Simulation.

Published in:

Journal of Electronic Materials, 2024, v. 53, n. 10, p. 5885, doi. 10.1007/s11664-024-11331-2

By:

Saxena, Praveen Kumar;
Srivastava, Anshika

Publication type:

Article

Influence of Sintering Temperature Strategy on Structural, Dielectric, and Resistive Switching in Bulk Ba0.7Sr0.3TiO3 Ceramics.

Published in:

Journal of Electronic Materials, 2023, v. 52, n. 3, p. 1691, doi. 10.1007/s11664-022-10119-6

By:

Kaushiga, C.;
Kaarthik, J.;
Sradha, G.;
Ram, Nayak;
Reddy, Salla Gangi;
Annapureddy, V.

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

What's in an Atom? A Comparison of Carbon and Silicon‐Centred Amidinium⋅⋅⋅Carboxylate Frameworks**.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 5, p. 1768, doi. 10.1002/chem.202003791

By:

Boer, Stephanie A.;
Yu, Li‐Juan;
Genet, Tobias L.;
Low, Kaycee;
Cullen, Duncan A.;
Gardiner, Michael G.;
Coote, Michelle L.;
White, Nicholas G.

Publication type:

Article

An Isolable Bis(Germylene)‐Stabilized Plumbylone.

Published in:

Angewandte Chemie, 2023, v. 135, n. 4, p. 1, doi. 10.1002/ange.202215146

By:

Chen, Ming;
Zhang, Zhaoyin;
Qiao, Zihao;
Zhao, Lili;
Mo, Zhenbo

Publication type:

Article

Carbon Nitride Photocatalysts with Integrated Oxidation and Reduction Atomic Active Centers for Improved CO2 Conversion.

Published in:

Angewandte Chemie, 2022, v. 134, n. 34, p. 1, doi. 10.1002/ange.202206579

By:

Ou, Honghui;
Ning, Shangbo;
Zhu, Peng;
Chen, Shenghua;
Han, Ali;
Kang, Qing;
Hu, Zhuofeng;
Ye, Jinhua;
Wang, Dingsheng;
Li, Yadong

Publication type:

Article

Design and Synthesis of a Zeolitic Organic Framework**.

Published in:

Angewandte Chemie, 2022, v. 134, n. 24, p. 1, doi. 10.1002/ange.202203584

By:

Liu, Yaozu;
Chen, Pohua;
Wang, Yujie;
Suo, Jinquan;
Ding, Jiehua;
Zhu, Liangkui;
Valtchev, Valentin;
Yan, Yushan;
Qiu, Shilun;
Sun, Junliang;
Fang, Qianrong

Publication type:

Article

Generation and Characterization of the C3O2− Anion with an Unexpected Unsymmetrical Structure.

Published in:

Angewandte Chemie, 2021, v. 133, n. 9, p. 4568, doi. 10.1002/ange.202013921

By:

Wang, Lina;
Pan, Sudip;
Lu, Bo;
Dong, Xuelin;
Li, Hongmin;
Deng, Guohai;
Zeng, Xiaoqing;
Zhou, Mingfei;
Frenking, Gernot

Publication type:

Article