Works matching DE "BOND angles"
Results: 444
GADIFF: a transferable graph attention diffusion model for generating molecular conformations.
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- Briefings in Bioinformatics, 2025, v. 26, n. 1, p. 1, doi. 10.1093/bib/bbae676
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Exploration of Regulation of Alcohol Dehydrogenation Reaction of Dibenzimidazole-Based Ruthenium Complexes.
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- Molecules, 2025, v. 30, n. 4, p. 842, doi. 10.3390/molecules30040842
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Simulating Non‐Adiabatic Dynamics of Photoexcited Phenyl Azide: Investigating Electronic and Structural Relaxation en Route to the Formation of Phenyl Nitrene.
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- Chemistry - A European Journal, 2024, v. 30, n. 7, p. 1, doi. 10.1002/chem.202302178
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Post‐Synthetic Nucleobase Modification of Oligodeoxynucleotides by Sonogashira Coupling and Influence of Alkynyl Modifications on the Duplex‐Forming Ability.
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- Chemistry - A European Journal, 2023, v. 29, n. 63, p. 1, doi. 10.1002/chem.202301928
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Sterically Frustrated Aromatic Enes with Various Colors Originating from Multiple Folded and Twisted Conformations in Crystal Polymorphs**.
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- Chemistry - A European Journal, 2022, v. 28, n. 28, p. 1, doi. 10.1002/chem.202200286
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Intramolecular Cation‐π Interactions Organize Bowl‐Shaped, Luminescent Molecular Containers.
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- Angewandte Chemie, 2024, v. 136, n. 20, p. 1, doi. 10.1002/ange.202402697
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An Isolable Bis(Germylene)‐Stabilized Plumbylone.
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- Angewandte Chemie, 2023, v. 135, n. 4, p. 1, doi. 10.1002/ange.202215146
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Carbon Nitride Photocatalysts with Integrated Oxidation and Reduction Atomic Active Centers for Improved CO<sub>2</sub> Conversion.
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- Angewandte Chemie, 2022, v. 134, n. 34, p. 1, doi. 10.1002/ange.202206579
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Design and Synthesis of a Zeolitic Organic Framework**.
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- Angewandte Chemie, 2022, v. 134, n. 24, p. 1, doi. 10.1002/ange.202203584
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Generation and Characterization of the C<sub>3</sub>O<sub>2</sub><sup>−</sup> Anion with an Unexpected Unsymmetrical Structure.
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- Angewandte Chemie, 2021, v. 133, n. 9, p. 4568, doi. 10.1002/ange.202013921
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Iridium‐Catalyzed Silylation of Five‐Membered Heteroarenes: High Sterically Derived Selectivity from a Pyridyl‐Imidazoline Ligand.
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- Angewandte Chemie, 2020, v. 132, n. 15, p. 6130, doi. 10.1002/ange.201916015
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Determination of skarn garnet compositions using Raman spectroscopy.
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- Journal of Raman Spectroscopy, 2023, v. 54, n. 2, p. 217, doi. 10.1002/jrs.6472
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Cryogenic FIB Lift-Out Reveals Atomic-Scale Photoactive Homojunctions in Cadmium Yellow Paint from Matisse's "Flower Piece".
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- Microscopy & Microanalysis, 2024, v. 30, p. 1, doi. 10.1093/mam/ozae044.057
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Crystal Structure, Hirshfeld Surface Analysis and Computational Studies of Two Benzo[b][1,4]Diazepine Derivatives.
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- Journal of Structural Chemistry, 2023, v. 64, n. 12, p. 2326, doi. 10.1134/S0022476623120041
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Synthesis, Spectral Characterization, DFT and Docking Studies of 5-(4-chlorophenyl)-3-(coumarin-3-yl)-1H-Pyrazole and 5-(4-chlorophenyl)-3-(coumarin-3-yl)Isoxazole.
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- Journal of Structural Chemistry, 2023, v. 64, n. 11, p. 2029, doi. 10.1134/S002247662311001X
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STRUCTURE OF PARAMAGNETIC DIFURAZANOPYRAZINE AMMONIUM SALTS.
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- Journal of Structural Chemistry, 2022, v. 63, n. 11, p. 1779, doi. 10.1134/S0022476622110075
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A STUDY OF CRYSTAL STRUCTURES OF ORGANYL-TRIPHENYLPHOSPHONIUM 2,4-DINITROBENZENE SULPHONATES [Ph<sub>3</sub>PR][OSO<sub>2</sub>C<sub>6</sub>H<sub>3</sub>(NO<sub>2</sub>)<sub>2</sub>-2,4], R = CH<sub>2</sub>OMe, CH<sub>2</sub>CN, CH<sub>2</sub>CH = CHCH<sub>2</sub>PPh<sub>3</sub>
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- Journal of Structural Chemistry, 2022, v. 63, n. 10, p. 1629, doi. 10.1134/S0022476622100092
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PARAMETRIZATION OF THE TORSION POTENTIAL IN ALL-ATOM MODELS OF HYDROCARBON MOLECULES USING A SIMPLIFIED EXPRESSION FOR THE DEFORMATION ENERGY OF VALENCE BONDS AND ANGLES.
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- Journal of Structural Chemistry, 2021, v. 62, n. 11, p. 1653, doi. 10.1134/S0022476621110019
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SYNTHESIS, CHARACTERIZATION, AND COMPUTATIONAL STUDIES OF N-[(9E)-8,10,17-TRIAZATETRACYCLO[8.7.0.0<sup>2,7</sup>.0<sup>11,16</sup>]HEPTADECA- 1(17),2,4,6,11(16),12,14-HEPTAEN-9-YLIDENE]BENZAMIDE.
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- Journal of Structural Chemistry, 2020, v. 61, n. 8, p. 1177, doi. 10.1134/S0022476620080016
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Molecular structures, hirshfeld surface analysis, and spectroscopic properties of 6,8-dimethyl-3-(4-chlorophenyl)-7-oxo-7,8-dihydropyrimido[4,5- c]pyridazin-5(6 H)-one and 6,8-dimethyl-3-(4-chlorophenyl)-7-thioxo-7,8-dihydropyrimido[4,5- c]pyridazin-5(6 H)-one
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- Journal of Structural Chemistry, 2017, v. 58, n. 7, p. 1332, doi. 10.1134/S0022476617070095
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A quantum chemical study of the molecular structure of zinc(II) and boron(II) complexes with monoiodo and dibromo substituted dipyrrines.
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- Journal of Structural Chemistry, 2016, v. 57, n. 1, p. 25, doi. 10.1134/S0022476616010042
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Crystal structure of two polymorphic modifications of NbSBr niobium thiobromide.
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- Journal of Structural Chemistry, 2013, v. 54, n. 2, p. 451, doi. 10.1134/S002247661302025X
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Modeling the Active Fragment of a Catalyst in a Polyacrylonitrile Matrix.
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- Fibre Chemistry, 2023, v. 55, n. 4, p. 236, doi. 10.1007/s10692-023-10469-9
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Structural, mechanical and Raman spectroscopic characterization of the layered uranyl silicate mineral, uranophane-α, by density functional theory methods.
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- Clay Minerals, 2018, v. 53, n. 3, p. 377, doi. 10.1180/clm.2018.27
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STRUCTURE OF N-ACETOXY-N-BENZYLOXYUREA.
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- Issues of Chemistry & Chemical Technology / Voprosy Khimii & Khimicheskoi Tekhnologii, 2024, n. 4, p. 88, doi. 10.32434/0321-4095-2024-155-4-88-94
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Phosphorus-nitrogen compounds (Part 51): the relationship between spectroscopic and crystallographic data of mono- and di-spirocyclophosphazene derivatives with 4-fluoro/nitrophenylmethyl pendant arm/arms.
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- Turkish Journal of Chemistry, 2020, v. 44, n. 3, p. 559, doi. 10.3906/kim-1911-43
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Phosphorus-nitrogen compounds- (Part 50): correlations between structural parameters for cylophosphazene derivatives containing ferrocenyl pendant arm(s).
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- Turkish Journal of Chemistry, 2020, v. 44, n. 3, p. 543, doi. 10.3906/kim-1909-83
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Design of PEO/NiO/In<sub>2</sub>O<sub>3</sub> Structures and Tailoring the Optical and Electronic Characteristics for Electronic Devices.
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- Nanosistemi, Nanomateriali, Nanotehnologii, 2023, v. 21, n. 2, p. 289
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Interfacial Octahedral Manipulation Imparts Hysteresis‐Free Metal to Insulator Transition in Ultrathin Nickelate Heterostructure.
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- Advanced Materials Interfaces, 2019, v. 6, n. 17, p. N.PAG, doi. 10.1002/admi.201900644
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Quantum Chemical Evaluation on the Structure, Spectroscopic, QSAR Modeling and Topological Insight of Nuarimol.
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- Polycyclic Aromatic Compounds, 2024, v. 44, n. 6, p. 3633, doi. 10.1080/10406638.2023.2237630
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Experimental and Theoretical Characterization, In Silico and In Vitro Studies of (E)-1-(5- Nitrothiophen-2-yl)-N-(2-(Trifluoromethyl)Phenyl)Methanimine.
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- Sakarya University Journal of Science (SAUJS) / Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2024, v. 28, n. 5, p. 1070, doi. 10.16984/saufenbilder.1533467
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Spectroscopic characterizations, RDG and docking study of 2-[3-(4-chlorophenyl)-5-(4-(propane-2-yl) phenyl)-4,5-dihydro-1H pyrozol-1-yl]-4-(4-fluorophenyl)-1,3-thiazole.
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- Zeitschrift für Physikalische Chemie, 2024, v. 238, n. 10, p. 1887, doi. 10.1515/zpch-2024-0598
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Cationic distributions and dielectric properties of magnesium ferrites fabricated by sol-gel route and photocatalytic activity evaluation.
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- Zeitschrift für Physikalische Chemie, 2023, v. 237, n. 1/2, p. 67, doi. 10.1515/zpch-2022-0086
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Photo-induced effects on amorphous and liquid selenium by pulsed laser illumination: Photo-induced structural changes in a network of selenium chains.
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- Zeitschrift für Physikalische Chemie, 2021, v. 235, n. 1/2, p. 189, doi. 10.1515/zpch-2020-1650
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Photo-induced effects on amorphous and liquid selenium by pulsed laser illumination: Photo-induced structural changes in a network of selenium chains.
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- Zeitschrift für Physikalische Chemie, 2021, p. 189, doi. 10.1515/zpch-2020-1650
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The Influence of Bond Angle on Thermophysical Properties of Three-Center Lennard-Jones Fluids: Computer Simulation and Theory.
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- Zeitschrift für Physikalische Chemie, 2019, v. 233, n. 4, p. 551, doi. 10.1515/zpch-2018-1199
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Genetic association and computational analysis of MTHFR gene polymorphisms rs1801131 and rs1801133 with breast cancer in the Bangladeshi population.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-75656-y
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Acetylenic Carbon-Containing Stable Five-Membered Metallacycles.
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- Catalysts (2073-4344), 2020, v. 10, n. 11, p. 1268, doi. 10.3390/catal10111268
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(Pentamethylcyclopentadienyl)chloridoiridium(III) Complex Bearing Bidentate Ph 2 PCH 2 CH 2 SPh-κ P ,κ S Ligand.
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- Biomolecules (2218-273X), 2024, v. 14, n. 4, p. 420, doi. 10.3390/biom14040420
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Efficient Construction of Atomic-Resolution Models of Non-Sulfated Chondroitin Glycosaminoglycan Using Molecular Dynamics Data.
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- Biomolecules (2218-273X), 2020, v. 10, n. 4, p. 537, doi. 10.3390/biom10040537
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Sintering Temperature Dependent Optical and Vibrational Properties of Sm2NiMnO<sub>6</sub> Nanoparticle.
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- Journal of Nano- & Electronic Physics, 2019, v. 11, n. 6, p. 1, doi. 10.21272/jnep.11(6).06010
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The Effect of Structural Phase Transitions on Electronic and Optical Properties of CsPbI 3 Pure Inorganic Perovskites.
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- Coatings (2079-6412), 2021, v. 11, n. 10, p. 1173, doi. 10.3390/coatings11101173
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Effect of doped H, Br, Cu, Kr, Ge, As and Fe on structural features and bandgap of poly C13H8OS-X: a DFT calculation.
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- Designed Monomers & Polymers, 2021, v. 24, n. 1, p. 53, doi. 10.1080/15685551.2021.1877431
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Extracting Local Symmetry of Mono-Atomic Systems from Extended X-ray Absorption Fine Structure Using Deep Neural Networks.
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- Symmetry (20738994), 2021, v. 13, n. 6, p. 1070, doi. 10.3390/sym13061070
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Long-term CO<sub>2</sub> capture-induced calcite crystallographic changes in Deccan basalt, India.
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- Environmental Earth Sciences, 2019, v. 78, n. 13, p. N.PAG, doi. 10.1007/s12665-019-8378-x
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THE STUDY ON THE O<sub>2</sub> PLASMA TREATMENT FOR BONDING OF SU-8 LAYERS.
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- Surface Review & Letters, 2020, v. 27, n. 03, p. N.PAG, doi. 10.1142/S0218625X19501191
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STRUCTURE DETERMINATION, VIBRATIONAL BANDS AND CHEMICAL SHIFT ASSIGNMENTS OF 3-(4-(3-(2,5-DIMETHYLPHENYL)-3-METHYLCYCLOBUTYL)THIAZOL-2-YL)-2-(O-TOLYL)THIAZOLIDIN-4-ONE: A COMBINED EXPERIMENTAL AND QUANTUM CHEMICAL DENSITY-FUNCTIONAL THEORY STUDIES.
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- Macedonian Journal of Chemistry & Chemical Engineering, 2019, v. 38, n. 2, p. 1, doi. 10.20450/mjcce.2019.1679
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SYNTHESIS AND STRUCTURE OF (R,S)-2-METHYL-4-(4-NITROPHENYL)-PYRANO[3,2-c] CHROMEN-5(4H)-ONE.
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- Macedonian Journal of Chemistry & Chemical Engineering, 2013, v. 32, n. 2, p. 239
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DFT study of structural, electronic, and absorption properties of crystalline β-RDX under pressures.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 10, p. 968, doi. 10.1139/cjc-2013-0174
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DFT study of structural, electronic, and absorption properties of crystalline β-RDX under pressures.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 10, p. 968, doi. 10.1139/cjc-2013-0174
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