Works matching DE "CONFORMERS (Chemistry)"
Results: 209
Selective Chirality Transfer to the Bis(trifluoromethylsulfonyl)imide Anion of an Ionic Liquid.
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- Chemistry - A European Journal, 2023, v. 29, n. 51, p. 1, doi. 10.1002/chem.202301239
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- Article
Empirical Model of Solvophobic Interactions in Organic Solvents.
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- Angewandte Chemie, 2024, v. 136, n. 2, p. 1, doi. 10.1002/ange.202314962
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- Article
Tuning the Regioselectivity of Topochemical Polymerization through Cocrystallization of the Monomer with an Inert Isostere.
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- Angewandte Chemie, 2022, v. 134, n. 40, p. 1, doi. 10.1002/ange.202210733
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- Article
London Dispersion Favors Sterically Hindered Diarylthiourea Conformers in Solution.
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- Angewandte Chemie, 2022, v. 134, n. 29, p. 1, doi. 10.1002/ange.202204393
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- Article
Solid‐State Synthesis of Two Different Polymers in a Single Crystal: A Miscible Polymer Blend from a Topochemical Reaction.
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- Angewandte Chemie, 2019, v. 131, n. 9, p. 2780, doi. 10.1002/ange.201813198
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- Article
Measuring Diffusion Constants of Invisible Protein Conformers by Triple‐Quantum <sup>1</sup>H CPMG Relaxation Dispersion.
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- Angewandte Chemie, 2018, v. 130, n. 51, p. 17019, doi. 10.1002/ange.201810868
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- Article
Ionic and tautomeric conformers of adenine at different pH investigated by Raman spectroscopy combined with DFT calculations.
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- Journal of Raman Spectroscopy, 2016, v. 47, n. 9, p. 1086, doi. 10.1002/jrs.4921
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- Article
Bisignate resonance Raman optical activity: a pseudo breakdown of the single electronic state model of RROA?
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- 2014
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- Other
Synthesis and Structure of Dimephosphone Pyridinoylhydrazones with Antimycobacterial Activity.
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- Pharmaceutical Chemistry Journal, 2013, v. 47, n. 1, p. 35, doi. 10.1007/s11094-013-0891-8
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- Article
DISPERSION-CORRECTED DENSITY FUNCTIONAL THEORY STUDIES ON GLYCOLIC ACID-METAL COMPLEXES.
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- Journal of Structural Chemistry, 2021, v. 62, n. 8, p. 1167, doi. 10.1134/S0022476621080023
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- Article
Competition Between the Intramolecular Hydrogen Bond and the π-Electron Delocalization in Some RAHB Systems: A Theoretical Study.
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- Journal of Structural Chemistry, 2019, v. 60, n. 5, p. 755, doi. 10.1134/S002247661905007X
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- Article
Ab initio prediction of plausible conformers of a flexible N-(3-chloro-4-fluorophenyl)thiourea (CFT) molecule: A validation study.
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- Journal of Structural Chemistry, 2016, v. 57, n. 6, p. 1085, doi. 10.1134/S0022476616060056
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- Article
Quantum chemical calculation of the structure, dipole moment, and polarizability of O-methyl methylphosphonofluoridate in the gas phase.
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- Journal of Structural Chemistry, 2015, v. 56, n. 3, p. 399, doi. 10.1134/S0022476615030014
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- Article
Color polymorphism in organic crystals.
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- Communications Chemistry, 2020, v. 3, n. 1, p. 1, doi. 10.1038/s42004-020-0279-0
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- Article
Stereochemical conversion of nucleic acid circuits via strand displacement.
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- Communications Chemistry, 2018, v. 1, n. 1, p. N.PAG, doi. 10.1038/s42004-018-0089-9
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- Article
Conformational Analysis of Topiramate and Related Anion in the Solution and Interaction Between the Most Stable Conformer of Topiramate with Active Center of Carbonic Anhydrase Enzyme.
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- Journal of Carbohydrate Chemistry, 2015, v. 34, n. 2, p. 80, doi. 10.1080/07328303.2015.1009090
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- Article
Theoretical Investigation of The Molecular Structure, Conformational and Nonlinear Optical Properties of Picolinic Acid and Its Derivatives.
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- Journal of the Institute of Science & Technology / Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2018, v. 8, n. 1, p. 75, doi. 10.21597/jist.407838
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- Article
Probing the Kinetic Stabilities of Friedreich's Ataxia Clinical Variants Using a Solid Phase GroEL Chaperonin Capture Platform.
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- Biomolecules (2218-273X), 2014, v. 4, n. 4, p. 956, doi. 10.3390/biom4040956
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- Article
MCD and Induced CD of a Tetraphenoxyperylene-Based Dye in Chiral Solvents: An Experimental and Computational Study.
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- Symmetry (20738994), 2022, v. 14, n. 6, p. N.PAG, doi. 10.3390/sym14061108
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- Article
The Stoichiometry, Structure and Possible Formation of Crystalline Diastereomeric Salts.
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- Symmetry (20738994), 2021, v. 13, n. 4, p. 667, doi. 10.3390/sym13040667
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- Article
Characterization of high-performance organic dyes for dye-sensitized solar cell: a DFT/TDDFT study.
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- Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1109, doi. 10.1139/cjc-2016-0294
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- Article
Molecule and Radical Structures of Isobutyronitrile.
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- Gazi University Journal of Science, 2017, v. 30, n. 1, p. 161
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- Article
Drug activity prediction using multiple-instance learning via joint instance and feature selection.
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- BMC Bioinformatics, 2013, v. 14, n. Suppl 14, p. 1, doi. 10.1186/1471-2105-14-S14-S16
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- Article
Protein Folding, Misfolding, Aggregation and Their Implications in Human Diseases: Discovering Therapeutic Ways to Amyloid-Associated Diseases.
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- Cell Biochemistry & Biophysics, 2014, v. 70, n. 1, p. 51, doi. 10.1007/s12013-014-9904-9
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- Article
Individual scale factor approach for the vibrational circular dichroism similarity‐guided spectral and conformational analysis of perezone and dihydroperezone.
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- Chirality, 2023, v. 35, n. 1, p. 67, doi. 10.1002/chir.23517
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- Article
Toward a general mixed quantum/classical method for the calculation of the vibronic ECD of a flexible dye molecule with different stable conformers: Revisiting the case of 2,2,2‐trifluoro‐anthrylethanol.
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- Chirality, 2018, v. 30, n. 6, p. 730, doi. 10.1002/chir.22853
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- Article
Computational ECD Spectrum Simulation of the Phytotoxin Scytalone: Importance of Solvent Effects on Conformer Populations.
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- Chirality, 2014, v. 26, n. 9, p. 142, doi. 10.1002/chir.22311
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- Article
Chiroptical Study and Absolute Configuration of (−)- O-DMA Produced From Daidzein Metabolism.
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- Chirality, 2014, v. 26, n. 9, p. 74, doi. 10.1002/chir.22295
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- Article
On the Complementarity of ECD and VCD Techniques.
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- Chirality, 2014, v. 26, n. 9, p. 165, doi. 10.1002/chir.22330
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- Article
Dominant changes in centre Fe atom of decamethyl-ferrocene from ferrocene in methylation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 2, p. 1, doi. 10.1007/s00214-022-02949-8
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- Article
The antioxidant activity of N-E-caffeoyl and N-E-feruloyl tyramine conformers and their sulfured analogs contribution: density functional theory studies.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 1, p. 1, doi. 10.1007/s00214-022-02939-w
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- Article
A theoretical investigation on conformers of imidazolinium salts.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 11, p. N.PAG, doi. 10.1007/s00214-020-02677-x
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- Article
Quantitative assessment of intramolecular hydrogen bonds in neutral histidine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02631-x
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- Article
Intramolecular magnesium bonds in malonaldehyde-like systems: a critical view of the resonance-assisted phenomena.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 7, p. 1, doi. 10.1007/s00214-018-2274-4
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- Article
Direct dynamics study on hydrogen abstraction reaction of morpholine with hydroxyl radical.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 8, p. 1, doi. 10.1007/s00214-015-1699-2
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- Article
Revealing the Thermal Responses of CL-20 Polymorphs by Conformer Transformation and Initial Decomposition Using ReaxFF Molecular Dynamics Simulations.
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- Chinese Journal of Explosives & Propellants, 2022, v. 45, n. 6, p. 793, doi. 10.14077/j.issn.10077812.202208027
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- Article
Fischer aminocarbene conformers containing a 2-thienyl or 2-furyl ring: a crystallographic, NMR, and DFT study.
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- Journal of Coordination Chemistry, 2015, v. 68, n. 14, p. 2388, doi. 10.1080/00958972.2015.1046852
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- Article
Probing conformational changes of monomeric transthyretin with second derivative fluorescence.
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- Scientific Reports, 2019, v. 9, n. 1, p. N.PAG, doi. 10.1038/s41598-019-47230-4
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- Article
The Creation of a Database of Odorous Compounds Focused on Molecular Rigidity and Analysis of the Molecular Features of the Compounds in the Database.
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- Chemical Senses, 2002, v. 27, n. 5, p. 399, doi. 10.1093/chemse/27.5.399
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- Article
Second Harmonic Generation, Electrooptical Pockels Effect, and Static First-Order Hyperpolarizabilities of 2,2'-Bithiophene Conformers: An HF, MP2, and DFT Theoretical Investigation.
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- Advances in Physical Chemistry, 2013, p. 1, doi. 10.1155/2013/394697
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- Article
Solvent effect on population distribution of conformers of N-acetyl L-prolyl N'-methylamide.
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- Current Science (00113891), 2017, v. 112, n. 3, p. 457
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- Article
A Structural and Functional Comparison Between Infectious and Non-Infectious Autocatalytic Recombinant PrP Conformers.
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- PLoS Pathogens, 2015, v. 11, n. 6, p. 1, doi. 10.1371/journal.ppat.1005017
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- Article
Epigenetic Dominance of Prion Conformers.
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- PLoS Pathogens, 2013, v. 9, n. 10, p. 1, doi. 10.1371/journal.ppat.1003692
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- Article
Use of Orbital Conformer to Improve Speech in Patients with Confluent Maxillectomy and Orbital Defects.
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- Journal of Prosthodontics, 2016, v. 25, n. 3, p. 241, doi. 10.1111/jopr.12282
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- Article
Detailed Molecular Dynamics Simulation of the Structure and Self-Diffusion of Linear and Cyclic n-Alkanes in Melt and Blends.
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- Macromolecular Theory & Simulations, 2017, v. 26, n. 1, p. n/a, doi. 10.1002/mats.201600049
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- Article
Complexation of Eu with cone conformers of three substituted calix[4]arenes in nitrobenzene saturated with water.
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- Journal of Radioanalytical & Nuclear Chemistry, 2013, v. 298, n. 1, p. 163, doi. 10.1007/s10967-012-2328-3
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- Article
Errors in DFT integration grids and their potential impact on chemical shift calculations.
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- Magnetic Resonance in Chemistry, 2020, v. 58, n. 1, p. 116, doi. 10.1002/mrc.4940
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- Article
<sup>19</sup>F NMR isotropic chemical shift for efficient screening of fluorinated fragments which are racemates and/or display multiple conformers.
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- Magnetic Resonance in Chemistry, 2017, v. 55, n. 12, p. 1091, doi. 10.1002/mrc.4640
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- Article
Synthesis of a new 1,2,3,4,5-pentasubstituted cyclohexanol and determining its stereochemistry by NMR spectroscopy and quantum-chemical calculations.
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- Magnetic Resonance in Chemistry, 2016, v. 54, n. 4, p. 315, doi. 10.1002/mrc.4377
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- Article
SENSAAS-Flex: a joint optimization approach for aligning 3D shapes and exploring the molecular conformation space.
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- Bioinformatics, 2024, v. 40, n. 3, p. 1, doi. 10.1093/bioinformatics/btae105
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- Article