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121. Full Text Size-dependence of zirconia-based ceramics via deformation twinning
by Zhang, H and Gu, H and Jetter, J and Quandt, E and James, R.D and Greer, J.R
Extreme Mechanics Letters, ISSN 2352-4316, 01/2021, Volume 42
Shape memory ceramics | Plasticity | Deformation twinning | In-situ nanomechanics | Crystallography
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122. Full Text Effects of selective calcium channel blockers on ions’ permeation through the human Cav1.2 ion channel: A computational study
by Mosa, Farag E.S and C, Suryanarayanan and Feng, Tianhua and Barakat, Khaled
Journal of molecular graphics & modelling, ISSN 1093-3263, 01/2021, Volume 102, pp. 107776 - 107776
Human Cav1.2 | Steered MD | Benzothiazepines | Ion permeation | Phenylalkylamines | 1,4-Dihydropyridines | Biochemistry & Molecular Biology | Physical Sciences | Computer Science, Interdisciplinary Applications | Life Sciences & Biomedicine | Technology | Biochemical Research Methods | Computer Science | Crystallography | Science & Technology | Mathematical & Computational Biology | Index Medicus
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123. Full Text Molecular Dynamics Investigation of Phenolic Oxidative Coupling Protein Hyp-1 Derived from Hypericum perforatum
Crystals (Basel), 01/2021, Volume 11, Issue 1, p. 43
Dynamic structural analysis | Proteins | Coupling (molecular) | Molecular conformation | Simulation | Protein folding | Pathogenesis | Polyethylene glycol | Molecular dynamics | Crystallography | Crystal structure | Structural models
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124. Full Text Synthesis, spectroscopic characterization and quantum chemical studies of a dioxomolybdenum(VI) complex with an N,S-substituted pyridoxal thiosemicarbazone
by İlhan-Ceylan, Berat and Bolukbasi, Olcay and Yilmaz, Ayberk and Kaya, Kerem and Kurt, Yasemin and Ülküseven, Bahri
Polyhedron, ISSN 0277-5387, 01/2021, Volume 193
X-ray crystallography | Pyridoxal | Dioxomolybdenum(VI) complex | DFT | Thiosemicarbazone
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125. Full Text Rotation of fullerene molecules in the crystal lattice of fullerene/porphyrin: C60 and Sc3N@C80 (Electronic supplementary information (ESI) available. CCDC 2027144–2027154. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d0qi01101k)
by Yajuan Hao and Yaofeng Wang and Lukas Spree and Fupin Liu
Inorganic chemistry frontiers, ISSN 2052-1545, 01/2021, Volume 8, Issue 1, pp. 122 - 126
Temperature dependence | Crystal lattices | Crystallization | Clusters | Fullerenes | Buckminsterfullerene | Libration | Crystallography | Rotation | Porphyrins
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126. Full Text Multifunctional properties existing in Ln–nitronyl nitroxide single-chain magnets (Electronic supplementary information (ESI) available. CCDC 2024373–2024375. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d0tc04266h)
by Hongdao Li and Lu Xi and Pei Jing and Jianke Tang and Qi Wang and Hong Yang and Lijun Zhai and Yulan Niu and Lifeng Ding and Zhenjun Song
Journal of materials chemistry. C, Materials for optical and electronic devices, ISSN 2050-7526, 01/2021, Volume 9, Issue 1, pp. 294 - 302
Thermodynamics | Temperature dependence | Imidazoline | Optical properties | Chains | Magnetic materials | Absorption spectra | Dysprosium | Crystallography | Magnets | Functional materials | Magnetic properties
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127. Full Text Crystal Plasticity
Crystals (Basel), 01/2021, Volume 11, Issue 1, p. 44
Grain size | High entropy alloys | Biodegradation | Metals | Crystals | Alloys | Mechanical properties | Aluminum alloys | Entropy | Plastic deformation | Additive manufacturing | Crystallography | Stainless steels | Magnesium base alloys | Hot rolling | Stainless steel | Conflicts of interest | Electron back scatter | Plastic properties | Carbon steel | Crystal structure | Crack initiation
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128. Full Text Effect of binary additives on performance of the undivided soluble-lead-redox-flow battery
by Rathod, Suman and Jaiswal, Nandini and Ravikumar, M.K and Patil, Satish and Shukla, Ashok
Electrochimica acta, ISSN 0013-4686, 01/2021, Volume 365, p. 1
Sodium fluoride | Soluble-lead-redox-flow battery | Sodium lignosulfonate | Electrochemistry | Physical Sciences | Science & Technology | Exchanging | Additives | Battery cycles | Fluorides | Crystallography | Rechargeable batteries | Electrodes | Lignosulfonates | Morphology | Electrolytes | Kinetics | Chemical evolution | Current density | Dendritic structure
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129. Full Text Achieving large uniform tensile elasticity in microfabricated diamond
by Dang, Chaoqun and Chou, Jyh-Pin and Dai, Bing and Chou, Chang-Ti and Yang, Yang and Fan, Rong and Lin, Weitong and Meng, Fanling and Hu, Alice and Zhu, Jiaqi and Han, Jiecai and Minor, Andrew M and Li, Ju and Lu, Yang
Science (American Association for the Advancement of Science), ISSN 0036-8075, 01/2021, Volume 371, Issue 6524, pp. 76 - 78
Bridges | Single crystals | Electronic materials | Energy gap | Electronic properties | Diamonds | Thermal conductivity | Crystallography | Room temperature | Quantum phenomena | Strain | Index Medicus
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130. Full Text The structural state of Finnish Cr- and V-bearing clinozoisite: insights from Raman spectroscopy
by Nagashima Mariko and Armbruster Thomas and Nishio-Hamane Daisuke and Mihailova Boriana
Physics and chemistry of minerals, ISSN 0342-1791, 01/2021, Volume 48, Issue 1
Raman spectra | Electron diffraction | Radiation | Crystallography | Density | Hydrogen bonding | Substitutes | Diffraction patterns | Hydrogen bonds | Spectrum analysis | Bonding strength | Diffusion | Bonding | Crystal structure | Symmetry | Spectroscopy | High resolution electron microscopy | Crystal defects | Crystallinity | Orientation | Raman spectroscopy | Periodic variations | Domains | Single crystals | Image segmentation | Nanocrystals | Stress distribution | Coherence | Miscibility | Image transmission
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131. Full Text Effect of Scan Length on Densification and Crystallographic Texture Formation of Pure Chromium Fabricated by Laser Powder Bed Fusion
by Ozkan Gokcekaya and Takuya Ishimoto and Tsubasa Todo and Ryoya Suganuma and Ryo Fukushima and Takayuki Narushima and Takayoshi Nakano
Crystals (Basel), 01/2021, Volume 11, Issue 1, p. 9
Grain size | Grain boundaries | Particle size | Densification | Temperature gradients | Mechanical properties | Heat distribution | Ductile-brittle transition | Melting points | Crystallography | Density | Texture | Transformation temperature | Energy | Misalignment | Lasers | Chromium | Powder beds | Residual stress | Crack initiation | chromium | densification | laser powder bed fusion | texture | cracking
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132. Full Text Shock Metamorphic Features in the Archean Simlipal Complex, Singhbhum Craton, Eastern India: Possible Remnant of a Large Impact Structure
by Singh Ajay K and Upadhyay Dewashish and Pruseth Kamal Lochan and Mezger Klaus and Nanda Jayanta K and Maiti Sabyasachi and Saha Dilip
Journal of the Geological Society of India, ISSN 0016-7622, 01/2021, Volume 97, Issue 1, pp. 35 - 47
Shock | Deformation | Cratons | Amorphization | Ridges | Crystallography | Impact melts | Coesite | Fractures | Concussion | Ring structures | Diagnostic systems | Age | Gravity
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133. Full Text Synthesis, structure, and heterogeneous Fenton reaction of new Cu(ii)-based discrete Cu2Lx coordination complexes (Electronic supplementary information (ESI) available. CCDC 1986794 for 1, 1986795 for 2, 1986796 for 3. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d0ce01363c)
by Qi-Bao Wang and Zi-Yan Jing and Xiang-Ming Hu and Wen-Xin Lu and Peng Wang
CrystEngComm, 01/2021, Volume 23, Issue 1, pp. 216 - 220
Photodegradation | Hydrogen peroxide | Aniline | Photocatalysis | Hydroxyl radicals | Dichloromethane | Butanol | Copper | Coordination compounds | Crystallography | Methylene blue
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134. Full Text Stepwise enhancement of fluorescence induced by anion coordination and non-covalent interactions (Electronic supplementary information (ESI) available. CCDC 2025855–2025857. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d0dt03788e)
by Dan Zhang and Jie Zhao and Liping Cao and Dong Yang and Bozhong Chen and Le Yu and Xiao-Juan Yang and Biao Wu
Dalton transactions : an international journal of inorganic chemistry, ISSN 1477-9226, 01/2021, Volume 50, Issue 1, pp. 76 - 80
Anions | Coordination | Fluorescence | Crystallography
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135. Full Text Quantifying Planarity in the Design of Organic Electronic Materials
by Che, Yuxuan and Perepichka, Dmitrii F
Angewandte Chemie, ISSN 0044-8249, 01/2021, Volume 133, Issue 3, pp. 1384 - 1393
planarity | conformational analysis | organic electronics | band gap | π-conjugation | Chemical bonds | Electronic materials | Planarization | Crystallography
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136. Full Text Pentanuclear clusters resembling the cubane-dangler connectivity in the native oxygen-evolving center of photosystem II (Electronic supplementary information (ESI) available. CCDC 2033749–2033751. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d0cc07050e)
by Chao Yang and Shenyu Wang and Fusheng Sai and Dingqi Liu and Fuxing Sun and Yu Gu and Gang Wu
Chemical communications (Cambridge, England), ISSN 1359-7345, 01/2021, Volume 57, Issue 1, pp. 113 - 116
Evolution | Cubane | Crystallography | Binding sites
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137. Full Text Asymmetric β,γ′-regioselective [4 + 3] and [4 + 2] annulations of α-vinylenals via cascade iminium ion-dienamine catalysis (Electronic supplementary information (ESI) available: Experimental procedures, spectroscopic data for new compounds, NMR, HRMS spectra and HPLC chromatograms, and CIF files of enantiopure products 3b and 5g (CCDC 2036410 and 2036411). For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d0ob02068k)
by Yang Gao and Xue Song and Ru-Jie Yan and Wei Du and Ying-Chun Chen
Organic & biomolecular chemistry, ISSN 1477-0520, 01/2021, Volume 19, Issue 1, pp. 151 - 155
Cycloaddition | Nuclear magnetic resonance--NMR | Asymmetry | Regioselectivity | Imines | Chemical reactions | Liquid chromatography | Catalysis | High-performance liquid chromatography | Crystallography | Substrates
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138. Full Text HgH2 meets relativistic quantum crystallography. How to teach relativity to a non‐relativistic wavefunction
by Podhorský, Michal and Bučinský, Lukáš and Jayatilaka, Dylan and Grabowsky, Simon
Acta crystallographica. Section A, Foundations and advances, ISSN 2053-2733, 01/2021, Volume 77, Issue 1, pp. 54 - 66
relativistic effects | charge density | scaling | quantum crystallography | X‐ray constrained wavefunction | Wave functions | Systematic errors | Molecular structure | Crystallography | Relativity | Relativistic effects | Index Medicus
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139. Full Text Stabilizing photo-sensitive colchicine through rebalancing electron distribution of the reactive tropolone ring (Electronic supplementary information (ESI) available: Experimental procedure, characterization data and crystallographic details. CCDC 2036740, 2027384–2027386 and 2027390–2027398. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d0ce01551b)
by Xiaoyu Ma and Bingqing Zhu and Zeen Yang and Yuhang Jiang and Xuefeng Mei
CrystEngComm, 01/2021, Volume 23, Issue 1, pp. 30 - 34
Colchicine | Electron distribution | Electron density | Crystallography
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140. Full Text Negative area compressibility in silver oxalate
by Colmenero, Francisco and Jiang, Xingxing and Li, Xiaodong and Li, Yanchun and Lin, Zheshuai
Journal of materials science, ISSN 0022-2461, 01/2021, Volume 56, Issue 1, pp. 269 - 277
Materials Science | Technology | Materials Science, Multidisciplinary | Science & Technology | Parallelograms | First principles | Crystal lattices | Compressibility | Axes (reference lines) | Lattice parameters | Crystallography | Structural models | Synchrotrons | Hydrostatic pressure | Reference systems | Room temperature | Synchrotron radiation | Crystal structure
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