相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Dispersive liquid-liquid semi-microextraction of molybdenum(VI) with 6,7-dihydroxy-2,4-diphenylbenzopyrylium chloride for its spectrophotometric determination
Anastasiia Klochkova et al.
JOURNAL OF THE IRANIAN CHEMICAL SOCIETY (2021)
Identifying and explaining the regioselectivity of alkylation of 1,2,4-triazole-3-thiones using NMR, GIAO and DFT methods
Maksym Fizer et al.
JOURNAL OF MOLECULAR STRUCTURE (2021)
Benzopyrylium salts as new anticancer, antibacterial, and antioxidant agents
Swayamsiddha Kar et al.
MEDICINAL CHEMISTRY RESEARCH (2021)
Predicting the end point potential break values: A case of potentiometric titration of lipophilic anions with cetylpyridinium chloride
Oksana Fizer et al.
MICROCHEMICAL JOURNAL (2021)
Palladium determination with a new dye PNBTAN: Structural, UV-VIS and DFT study
Yaroslav Bazel' et al.
JOURNAL OF MOLECULAR STRUCTURE (2021)
Protonation of quinoline yellow WS in aqueous solutions: Spectroscopic and DFT theoretical studies
Denys Snigur et al.
JOURNAL OF MOLECULAR LIQUIDS (2021)
CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis o molecular crystals
Peter R. Spackman et al.
JOURNAL OF APPLIED CRYSTALLOGRAPHY (2021)
Theoretical study on charge distribution in cetylpyridinium cationic surfactant
Maksym Fizer et al.
JOURNAL OF MOLECULAR MODELING (2021)
Exploring the unexpected formation of spirobibenzopyrans and benzopyrylium salts and effect of Lewis acids on the Claisen-Schmidt reaction
Swayamsiddha Kar et al.
JOURNAL OF MOLECULAR STRUCTURE (2021)
Molecular structure, vibrational spectroscopic, frontier molecular orbital and natural bond orbital analysis of anti-cancer drug 6-chloro-3-pyridine carbonitrile
G. Golding Sheeba et al.
SPECTROSCOPY LETTERS (2021)
Theoretical DFT Studies on Free Base, Cationic and Hydrochloride Species of Narcotic Tramadol Agent in Gas Phase and Aqueous Solution
Jose Ruiz Hidalgo et al.
BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY (2021)
One-pot syntheses of rhena-2-benzopyrylium complexes with a fused metallacyclopropene unit
Xiao Bao et al.
CHEMICAL COMMUNICATIONS (2021)
A rapid cloud point extraction of Molybdenum(VI) with 6,7-dihydroxy-2,4-diphenylbenzopyrylium perchlorate prior to its spectrophotometric determination
Denys Snigur et al.
CHEMICAL PAPERS (2021)
Frontier molecular orbital analysis for determining the equilibrium geometries of atmospheric prenucleation complexes
Paolo Sebastianelli et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2020)
Empirical Double-Hybrid Density Functional Theory: A 'Third Way' in Between WFT and DFT
Jan M. L. Martin et al.
ISRAEL JOURNAL OF CHEMISTRY (2020)
Experimental and theoretical study on antioxidant activity of the four anthocyanins
Yi Ma et al.
JOURNAL OF MOLECULAR STRUCTURE (2020)
Structural and SQMFF study of potent insecticide 4′,4′-DDT combining the FT-IR and FT-Raman spectra with DFT calculations
Maximiliano A. Iramain et al.
JOURNAL OF MOLECULAR STRUCTURE (2020)
Molecular structure, NLO properties and vibrational analysis of L-Histidine tetra fluro borate by experimental and computational spectroscopic techniques
Nimmy L. John et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2020)
Spectroscopic and computational study of a new thiazolylazonaphthol dye 1-[(5-(3-nitrobenzyl)-1,3-thiazol-2-yl)diazenyl]naphthalen-2-ol
Orest Fedyshyn et al.
JOURNAL OF MOLECULAR LIQUIDS (2020)
Performance of density functional theory and orbital-optimised second-order perturbation theory methods for geometries and singlet-triplet state splittings of aryl-carbenes
Reza Ghafarian Shirazi et al.
MOLECULAR PHYSICS (2020)
The ORCA quantum chemistry program package
Frank Neese et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Bidentate cation-anion coordination in the ionic liquid 1-ethyl-3-methylimidazolium hexa fluorophosphate supported by vibrational spectra and NBO, AIM and SQMFF calculations
Boumediene Haddad et al.
JOURNAL OF MOLECULAR STRUCTURE (2020)
Frontier Molecular Orbital Based Analysis of Solid-Adsorbate Interactions over Group 13 Metal Oxide Surfaces
Chong Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2020)
A fundamental approach to compute atomic electrophilicity index
Hiteshi Tandon et al.
JOURNAL OF MATHEMATICAL CHEMISTRY (2020)
Synthesis and properties of 6,7-dihydroxybenzopyrylium perchlorate halogen derivatives: X-ray, spectroscopic and theoretical studies
Denys Snigur et al.
TETRAHEDRON (2020)
Catalytic Enantioselective Reactions with (Benzo)Pyrylium Salts
Sumi Joseph et al.
CHIMIA (2020)
Atomic-Absorption Determination of Copper(II) in Water Samples after Its Cloud-Point Extraction Preconcentration
D. V. Snigur et al.
MOSCOW UNIVERSITY CHEMISTRY BULLETIN (2020)
Anion Nature Influence on Spectral and Some Physico-Chemical Properties of 6,7-Dihydroxy-4-methyl-2-phenylchromenylium Salts
D. A. Barbalat et al.
RUSSIAN JOURNAL OF GENERAL CHEMISTRY (2020)
Computational insights into substituent effects on the stability and reactivity of flavylium cation analogs of anthocyanins
Adilson A. Freitas et al.
ARKIVOC (2020)
Properties and Reactivities of Niclosamide in Different Media, a Potential Antiviral to Treatment of COVID-19 by Using DFT Calculations and Molecular Docking
Davide Romani et al.
BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY (2020)
Status and Challenges of Density Functional Theory
Pragya Verma et al.
TRENDS IN CHEMISTRY (2020)
DFT study of species derived from the narcotic antagonist naloxone
Maria Jimena Marquez et al.
BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY (2020)
Optical and electronic properties of benzopyrylium derivatives. Theoretical-experimental synergy towards novel DSSCs devices
Cristian Tirapegui et al.
DYES AND PIGMENTS (2019)
Additive atomic approximation for relativistic effects: A two-component Hamiltonian for molecular electronic structure calculations
Dimitri N. Laikov
JOURNAL OF CHEMICAL PHYSICS (2019)
Atomic basis functions for molecular electronic structure calculations
Dimitri N. Laikov
THEORETICAL CHEMISTRY ACCOUNTS (2019)
Computational aspects of anthocyanidins and anthocyanins: A review
Alessandro Sinopoli et al.
FOOD CHEMISTRY (2019)
The || big is good rule, the maximum hardness, and minimum electrophilicity principles
Ramon Alain Miranda-Quintana et al.
THEORETICAL CHEMISTRY ACCOUNTS (2019)
Experimental and theoretical study on cetylpyridinium dipicrylamide - A promising ion-exchanger for cetylpyridinium selective electrodes
Maksym Fizer et al.
JOURNAL OF MOLECULAR STRUCTURE (2019)
Catalytic Asymmetric Syntheses of 2-Aryl Chromenes
Qingjing Yang et al.
ASIAN JOURNAL OF ORGANIC CHEMISTRY (2019)
Synthesis and chemical equilibria of a new 10-methylpyrano-2-styrylbenzopyrylium pigment in aqueous solution and its modulation by different micellar systems
Vania Gomes et al.
DYES AND PIGMENTS (2019)
Efficient Semi-Numerical Implementation of Relativistic Exact Exchange within the Infinite-Order Two-Component Method Using a Modified Chain-of-Spheres Method
Toni M. Maier et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Electrophilicity index as a critical indicator for the biodegradation of the pharmaceuticals in aerobic activated sludge processes
Zongsu Wei et al.
WATER RESEARCH (2019)
Electronegativities of Pauling and Mulliken in Density Functional Theory
Marco Franco-Perez et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge
Bin Wang et al.
THEORETICAL CHEMISTRY ACCOUNTS (2019)
Alkylation of 2-oxo(thioxo)-thieno[2,3-d]pyrimidine-4-ones: Experimental and theoretical study
Maksym Fizer et al.
JOURNAL OF MOLECULAR STRUCTURE (2019)
A Photoelectrochemical Study of Bioinspired 2-Styryl-1-Benzopyrylium Cations on TiO2 Nanoparticle Layer for Application in Dye-Sensitized Solar Cells
Giuseppe Calogero et al.
MATERIALS (2019)
Density functional theory based neural network force fields from energy decompositions
Yufeng Huang et al.
PHYSICAL REVIEW B (2019)
Deep learning and density-functional theory
Kevin Ryczko et al.
PHYSICAL REVIEW A (2019)
LIBRETA:Computerized Optimization and Code Synthesis for Electron Repulsion Integral Evaluation
Jun Zhang
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Benchmark of different charges for prediction of the partitioning coefficient through the hydrophilic/lipophilic index
Oksana Fizer et al.
JOURNAL OF MOLECULAR MODELING (2018)
3-Methylthio-4-phenyl-5-phenylamino-1,2,4-triazole hexabromotellurate:X-ray and computational study
Maksym Fizer et al.
JOURNAL OF MOLECULAR STRUCTURE (2018)
Naphtyl- and pyrenyl-flavylium dyads: Synthesis, DFI' and optical properties
Bethsy Adriana Aguilar-Castillo et al.
JOURNAL OF MOLECULAR STRUCTURE (2018)
Combined spectroscopic and TDDFT study of single-double anthocyanins for application in dye-sensitized solar cells
E. C. Prima et al.
NEW JOURNAL OF CHEMISTRY (2018)
Protonation of Patented Blue V in aqueous solutions: theoretical and experimental studies
Kateryna Bevziuk et al.
JOURNAL OF CHEMICAL SCIENCES (2018)
Synthesis and theoretical investigation of some new 4-substituted flavylium salts
Milan Dekic et al.
FOOD CHEMISTRY (2017)
Spectrophotometric and theoretical studies of the protonation of Allura Red AC and Ponceau 4R
Kateryna Bevziuk et al.
JOURNAL OF MOLECULAR STRUCTURE (2017)
A DFT and QSAR study of the role of hydroxyl group, charge and unpaired-electron distribution in anthocyanidin radical stabilization and antioxidant activity
Hussein M. Ali et al.
MEDICINAL CHEMISTRY RESEARCH (2017)
A benzopyrylium-phenothiazine conjugate of a flavylium derivative as a fluorescent chemosensor for cyanide in aqueous media and its bioimaging
Sanchita Mondal et al.
NEW JOURNAL OF CHEMISTRY (2017)
Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts
Gabriella Cavallo et al.
IUCRJ (2017)
A Tristimulus Colorimetric Study of the Acid-Base Properties of 6,7-Dihydroxybenzopyrylium Chlorides in Solutions
D. V. Snigur et al.
MOSCOW UNIVERSITY CHEMISTRY BULLETIN (2017)
Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity
Luis R. Domingo et al.
MOLECULES (2016)
Electrostatic Potentials, Intralattice Attractive Forces and Crystal Densities of Nitrogen-Rich C,H,N,O Salts
Peter Politzer et al.
CRYSTALS (2016)
A ratiometric fluorescent probe for gasotransmitter hydrogen sulfide based on a coumarin-benzopyrylium platform
Yu-Wei Duan et al.
ANALYTICA CHIMICA ACTA (2015)
Theoretical calculation of the maximum absorption wavelength for Cyanidin molecules with several methodologies
Nora-Aydee Sanchez-Bojorge et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2015)
Chemistry of 7,8-dihydroxy-2-(4-dimethylaminostyryl)-1-benzopyrylium. A photochromic system switching from yellow to green
Artur Moro et al.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY (2013)
Multiwfn: A multifunctional wavefunction analyzer
Tian Lu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)
Calculations of the charge distribution in dodecyltrimethylammonium: a quantum chemical investigation
Benoit Minisini et al.
JOURNAL OF MOLECULAR MODELING (2010)
The synthesis and reaction network of 2-styryl-1-benzopyrylium salts: An unexploited class of potential colorants
Raquel Gomes et al.
DYES AND PIGMENTS (2009)
PRIRODA-04: a quantum-chemical program suite. New possibilities in the study of molecular systems with the application of parallel computing
DN Laikov et al.
RUSSIAN CHEMICAL BULLETIN (2005)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
M Cossi et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
Quantitative characterization of the global electrophilicity power of common diene/dienophile pairs in Diels-Alder reactions
LR Domingo et al.
TETRAHEDRON (2002)