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Comparison Between Dimethoxy Chalcone and Its Dinitro Pyrazoline by Their Computational Prediction.
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- Oriental Journal of Chemistry, 2024, v. 40, n. 4, p. 1067, doi. 10.13005/ojc/400418
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- Article
基于原子电荷计算隐式溶剂下的甲硫氨酸电荷转移.
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- Journal of Jilin University (Science Edition) / Jilin Daxue Xuebao (Lixue Ban), 2019, v. 57, n. 3, p. 663, doi. 10.13413/j.cnki.jdxblxb.2018237
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- Article
Photocatalytic Degradation of Profenofos and Triazophos Residues in the Chinese Cabbage, Brassica chinensis, Using Ce-Doped TiO2.
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- Catalysts (2073-4344), 2019, v. 9, n. 3, p. 294, doi. 10.3390/catal9030294
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- Article
Activating dynamic atomic-configuration for single-site electrocatalyst in electrochemical CO<sub>2</sub> reduction.
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- Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-40970-y
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- Article
Stability, Phase and Absorption Analysis of 4-Alkenyl Bicyclohexylnitrile: Thermodynamic and Spectroscopic Approaches.
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- Journal of Physical Science, 2021, v. 32, n. 1, p. 27, doi. 10.21315/jps2021.32.1.3
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- Article
The Acid Strength of the Lewis-Brønsted Superacids -- A QSPR Study.
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- Molecular Informatics, 2019, v. 38, n. 8/9, p. 1, doi. 10.1002/minf.201800113
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- Article
Rational Design of Fluorinated Electrolytes for Low Temperature Lithium‐Ion Batteries.
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- Advanced Energy Materials, 2023, v. 13, n. 20, p. 1, doi. 10.1002/aenm.202204182
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- Article
Theoretical Study of closo -Borate Anions [B n H n ] 2− (n = 5–12): Bonding, Atomic Charges, and Reactivity Analysis.
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- Symmetry (20738994), 2021, v. 13, n. 3, p. 464, doi. 10.3390/sym13030464
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- Article
Efficient Degradation of Carbendazim by Ferrate(VI) Oxidation under Near-Neutral Conditions.
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- Sustainability (2071-1050), 2022, v. 14, n. 20, p. N.PAG, doi. 10.3390/su142013678
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- Article
Atomic charges of individual reactive chemicals in binary mixtures determine their joint effects: An example of cyanogenic toxicants and aldehydes.
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- Environmental Toxicology & Chemistry, 2012, v. 31, n. 2, p. 270, doi. 10.1002/etc.1701
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- Article
The modulation of ethane‐selective adsorption performance in series of bimetal PCN‐250 metal–organic frameworks: Impact of metal composition.
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- AIChE Journal, 2022, v. 68, n. 1, p. 1, doi. 10.1002/aic.17385
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- Article
Electronegativity provides the relationship between formal charge, oxidation state, and actual charge.
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- Foundations of Chemistry, 2023, v. 25, n. 1, p. 5, doi. 10.1007/s10698-022-09447-6
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- Article
Atomic partial charges and one Lennard-Jones parameter crucial to model cellulose allomorphs.
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- Cellulose, 2014, v. 21, n. 4, p. 2207, doi. 10.1007/s10570-014-0279-2
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- Article
Antimicrobial, computational, and molecular docking studies of Zn (II) and Pd (II) complexes derived from piperidine dithiocarbamate.
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- Applied Organometallic Chemistry, 2021, v. 35, n. 2, p. 1, doi. 10.1002/aoc.6108
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- Article
Structural characterization, DFT studied, luminescent properties of cationic/neutral three‐coordinated copper (I) complexes and application in warm‐white light‐emitting diode.
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- Applied Organometallic Chemistry, 2020, v. 34, n. 8, p. 1, doi. 10.1002/aoc.5691
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- Article
Roles of electrostatics and intermolecular electronic motions in the structural and spectroscopic features of hydrogen- and halogen-bonded systems.
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- Pure & Applied Chemistry, 2024, v. 96, n. 4, p. 579, doi. 10.1515/pac-2023-1202
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- Article
A Comprehensive Study of N-Butyl-1H-Benzimidazole.
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- Molecules, 2022, v. 27, n. 22, p. 7864, doi. 10.3390/molecules27227864
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- Article
Novel Unsymmetric 3,5-Bis(benzylidene)-4-piperidones That Display Tumor-Selective Toxicity.
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- Molecules, 2022, v. 27, n. 19, p. 6718, doi. 10.3390/molecules27196718
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- Article
DFT Investigations of Au n Nano-Clusters Supported on TiO 2 Nanotubes: Structures and Electronic Properties.
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- Molecules, 2022, v. 27, n. 9, p. 2756, doi. 10.3390/molecules27092756
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- Article
Deprotometalation-Iodolysis and Direct Iodination of 1-Arylated 7-Azaindoles: Reactivity Studies and Molecule Properties.
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- Molecules, 2021, v. 26, n. 20, p. 6314, doi. 10.3390/molecules26206314
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- Article
Anharmonic Thermal Motion Modelling in the Experimental XRD Charge Density Determination of 1-Methyluracil at T = 23 K.
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- Molecules, 2021, v. 26, n. 11, p. 3075, doi. 10.3390/molecules26113075
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- Article
Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations.
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- Molecules, 2021, v. 26, n. 7, p. 1875, doi. 10.3390/molecules26071875
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- Article
Effects of Halogen, Chalcogen, Pnicogen, and Tetrel Bonds on IR and NMR Spectra.
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- Molecules, 2019, v. 24, n. 15, p. 2822, doi. 10.3390/molecules24152822
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- Article
Effect of Atomic Charges on Octanol–Water Partition Coefficient Using Alchemical Free Energy Calculation.
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- Molecules, 2018, v. 23, n. 2, p. 425, doi. 10.3390/molecules23020425
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- Article
A Polarizable Atomic Multipole-Based Force Field for Molecular Dynamics Simulations of Anionic Lipids.
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- Molecules, 2018, v. 23, n. 1, p. 77, doi. 10.3390/molecules23010077
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- Article
Basic Principles Underlying the Size Dependence of the Hydrocarbon Ionization Energy.
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- Journal of Experimental & Theoretical Physics, 2022, v. 135, n. 5, p. 611, doi. 10.1134/S1063776122110012
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- Article
Density Functional Theory Study of the Electronic Structures of Galena.
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- Processes, 2023, v. 11, n. 2, p. 619, doi. 10.3390/pr11020619
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- Article
Theoretical Investigation of N-Methyl-N'-(4-nitrobenzylidene) pyrazine-2-carbohydrazide: Conformational Study, NBO Analysis, Molecular Structure and NMR Spectra.
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- Acta Physica Polonica: A, 2015, v. 127, n. 3, p. 701, doi. 10.12693/APhysPolA.127.701
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- Article
Intramolecular Path Determination of Active Electrons on Push‐Pull Oligocarbazole Dyes‐Sensitized Solar Cells.
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- ChemistryOpen, 2019, v. 8, n. 5, p. 580, doi. 10.1002/open.201800224
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- Article
The role of distributed atomic point charges and polarizabilities of solvent molecules on one‐ and two‐photon absorption spectra of aqueous p‐nitroaniline.
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- Journal of the Chinese Chemical Society, 2021, v. 68, n. 3, p. 429, doi. 10.1002/jccs.202000439
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- Article
Polarization properties of AlN (101̅0) and (112̅0) non-polar surfaces: maximally localized Wannier functions study.
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- European Physical Journal - Applied Physics, 2019, v. 88, n. 1, p. 1, doi. 10.1051/epjap/2019190119
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- Article
QUANTUM-CHEMICALLY COMPUTED INTEGRAL CHARACTERISTICS OF COMPLEX NANOMATERIALS.
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- Chemistry, Physics & Technology of Surface / Khimiya, Fizyka ta Tekhnologiya Poverhni, 2021, v. 12, n. 3, p. 157, doi. 10.15407/hftp12.03.157
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- Article
CHARGE DISTRIBUTION FUNCTIONS FOR CHARACTERIZATION OF COMPLEX SYSTEMS .
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- Chemistry, Physics & Technology of Surface / Khimiya, Fizyka ta Tekhnologiya Poverhni, 2021, v. 12, n. 1, p. 3, doi. 10.15407/hftp12.01.003
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- Article
PICRIC ACID CO-CRYSTALS: STRUCTURE, DFT AND HIRSHFELD SURFACE ANALYSIS.
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- Rasayan Journal of Chemistry, 2023, v. 16, n. 4, p. 2361, doi. 10.31788/RJC.2023.1648656
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- Article
QSAR AND MOLECULAR DOCKING APPROACHES FOR DEVELOPMENT OF HALOXANTHONES AS THE ANTICANCER AGENT AGAINST MCF-7 AND HepG2.
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- Rasayan Journal of Chemistry, 2021, v. 14, n. 3, p. 1927, doi. 10.31788/RJC.2021.1436214
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- Article
Predicting reactivities of phenyl N-methylcarbamates in their alkaline hydrolysis.
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- Progress in Reaction Kinetics & Mechanism, 2014, v. 39, n. 1, p. 62, doi. 10.3184/97809059274714X13874723178287
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- Article
Elucidation of the dechlorination pathway of 1,2,3,4-TCDD through atomic charge calculation.
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- Desalination & Water Treatment, 2015, v. 54, n. 4/5, p. 1421, doi. 10.1080/19443994.2014.899523
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- Article
A (U)MP2(full) and (U)CCSD(T) theoretical investigation into the substituent effects on the intermolecular T-shaped F-H...π interactions between HF and LBBL (L = −H, ∶CO, :NN, -Cl, -CN and -NC).
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- Journal of Molecular Modeling, 2012, v. 18, n. 7, p. 2959, doi. 10.1007/s00894-011-1292-0
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- Article
Polarization-induced σ-holes and hydrogen bonding.
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- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2461, doi. 10.1007/s00894-011-1263-5
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- Article
Peculiarities of the Spatial and Electronic Structure of 2-Aryl-1,2,3-Triazol-5-Carboxylic Acids and Their Salts on the Basis of Spectral Studies and DFT Calculations.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 18, p. 14001, doi. 10.3390/ijms241814001
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- Article
Synthesis, X-ray Structure, Hirshfeld, DFT Conformational, Cytotoxic, and Anti-Toxoplasma Studies of New Indole-Hydrazone Derivatives.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 17, p. 13251, doi. 10.3390/ijms241713251
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- Article
How Substitution Combines with Non-Covalent Interactions to Modulate 1,4-Naphthoquinone and Its Derivatives Molecular Features—Multifactor Studies.
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- International Journal of Molecular Sciences, 2021, v. 22, n. 19, p. 10357, doi. 10.3390/ijms221910357
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- Article
Development of Charge-Augmented Three-Point Water Model (CAIPi3P) for Accurate Simulations of Intrinsically Disordered Proteins.
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- International Journal of Molecular Sciences, 2020, v. 21, n. 17, p. 6166, doi. 10.3390/ijms21176166
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- Article
Biomolecules of 2-Thiouracil, 4-Thiouracil and 2,4-Dithiouracil: A DFT Study of the Hydration, Molecular Docking and Effect in DNA:RNAMicrohelixes.
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- International Journal of Molecular Sciences, 2019, v. 20, n. 14, p. 3477, doi. 10.3390/ijms20143477
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- Article
Synthesis, Crystal Structure and Cyclic Voltammetric Behavior of N -aroyl- N ′-(4′-cyanophenyl)thioureas.
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- Molbank, 2022, v. 2022, n. 1, p. M1316, doi. 10.3390/M1316
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- Article
Correction: Extracellular loops of BtuB facilitate transport of vitamin B<sub>12</sub> through the outer membrane of E. coli.
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- 2021
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- Correction Notice
Diversity of Reactions of Isomeric Aminopyridine N-Oxides with Chloronitropyridines: An Experimental and Theoretical Study.
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- Journal of Heterocyclic Chemistry, 2013, v. 50, n. 3, p. 590, doi. 10.1002/jhet.1536
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- Article
MM/GBSA prediction of relative binding affinities of carbonic anhydrase inhibitors: effect of atomic charges and comparison with Autodock4<sub>Zn</sub>.
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- Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 4, p. 167, doi. 10.1007/s10822-023-00499-0
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- Article
Data-informed reparameterization of modified RNA and the effect of explicit water models: application to pseudouridine and derivatives.
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- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 3, p. 205, doi. 10.1007/s10822-022-00447-4
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- Article
SAMPL6 Octanol–water partition coefficients from alchemical free energy calculations with MBIS atomic charges.
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- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 4, p. 327, doi. 10.1007/s10822-020-00281-6
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- Article