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Wyszukujesz frazę ""DENSITY functional theory"" wg kryterium: Temat


Tytuł :
A density functional theory calculation for revealing environmentally persistent free radicals generated on PbO particulate.
Autorzy :
Wu J; MGI of Shanghai University, Xiapu Town, Xiangdong District, Pingxiang City, Jiangxi, 337022, PR China.
Liu Y; SHU Center of Green Urban Mining & Industry Ecology, School of Environmental and Chemical Engineering, Shanghai University, No. 381 Nanchen Road., Shanghai, 200444, PR China.
Zhang J; MGI of Shanghai University, Xiapu Town, Xiangdong District, Pingxiang City, Jiangxi, 337022, PR China; SHU Center of Green Urban Mining & Industry Ecology, School of Environmental and Chemical Engineering, Shanghai University, No. 381 Nanchen Road., Shanghai, 200444, PR China. Electronic address: .
Zhou J; MGI of Shanghai University, Xiapu Town, Xiangdong District, Pingxiang City, Jiangxi, 337022, PR China.
Liu Z; SHU Center of Green Urban Mining & Industry Ecology, School of Environmental and Chemical Engineering, Shanghai University, No. 381 Nanchen Road., Shanghai, 200444, PR China.
Zhang X; SHU Center of Green Urban Mining & Industry Ecology, School of Environmental and Chemical Engineering, Shanghai University, No. 381 Nanchen Road., Shanghai, 200444, PR China.
Qian G; MGI of Shanghai University, Xiapu Town, Xiangdong District, Pingxiang City, Jiangxi, 337022, PR China; SHU Center of Green Urban Mining & Industry Ecology, School of Environmental and Chemical Engineering, Shanghai University, No. 381 Nanchen Road., Shanghai, 200444, PR China.
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Źródło :
Chemosphere [Chemosphere] 2020 Sep; Vol. 255, pp. 126910. Date of Electronic Publication: 2020 Apr 27.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Elsevier Science Ltd Country of Publication: England NLM ID: 0320657 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-1298 (Electronic) Linking ISSN: 00456535 NLM ISO Abbreviation: Chemosphere Subsets: MEDLINE
MeSH Terms :
Density Functional Theory*
Air Pollutants/*analysis
Particulate Matter/*analysis
Adsorption ; Chlorobenzenes ; Coal ; Dust ; Environmental Monitoring ; Free Radicals/analysis ; Minerals ; Oxides ; Phenol ; Reactive Oxygen Species
Czasopismo naukowe
Tytuł :
Graph theory-based reaction pathway searches and DFT calculations for the mechanism studies of free radical-initiated peptide sequencing mass spectrometry (FRIPS MS): a model gas-phase reaction of GGR tri-peptide.
Autorzy :
Lee JU; Department of Chemistry, Sogang University, Seoul 04107, Republic of Korea. .
Kim Y
Kim WY
Oh HB
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Źródło :
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2020 Mar 07; Vol. 22 (9), pp. 5057-5069. Date of Electronic Publication: 2020 Feb 19.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE
MeSH Terms :
Density Functional Theory*
Free Radicals/*chemistry
Oligopeptides/*chemistry
Sequence Analysis, Protein/*methods
Amino Acid Sequence ; Cyclic N-Oxides/chemistry ; Gases/chemistry ; Kinetics ; Mass Spectrometry ; Molecular Dynamics Simulation ; Thermodynamics
Czasopismo naukowe
Tytuł :
Theoretical study on cyclophane amide molecular receptors and its complexation behavior with TCNQ.
Autorzy :
Meenakshi Sundaram SS; Nano & Computational Materials Lab, Department of Industrial Chemistry, Alagappa University, Karaikudi, Tamilnadu 630003, India.
Karthick S; Nano & Computational Materials Lab, Department of Industrial Chemistry, Alagappa University, Karaikudi, Tamilnadu 630003, India.
Sailaja K; Physical and Materials Chemistry Division, CSIR-National Chemical Laboratory, Pune 411008, India.
Karkuzhali R; Nano & Computational Materials Lab, Department of Industrial Chemistry, Alagappa University, Karaikudi, Tamilnadu 630003, India.
Gopu G; Nano & Computational Materials Lab, Department of Industrial Chemistry, Alagappa University, Karaikudi, Tamilnadu 630003, India. Electronic address: .
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Źródło :
Journal of photochemistry and photobiology. B, Biology [J Photochem Photobiol B] 2020 Jan; Vol. 203, pp. 111735. Date of Electronic Publication: 2019 Dec 09.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Elsevier Sequoia Country of Publication: Switzerland NLM ID: 8804966 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-2682 (Electronic) Linking ISSN: 10111344 NLM ISO Abbreviation: J. Photochem. Photobiol. B, Biol. Subsets: MEDLINE
MeSH Terms :
Density Functional Theory*
Ethers, Cyclic/*chemistry
Nitriles/*chemistry
Piperidines/*chemistry
Hydrogen Bonding ; Molecular Conformation ; Static Electricity
Czasopismo naukowe
Tytuł :
Density Functional Theory Investigation on the Catalytic Reduction of NO by CO on the Char Surface: the Effect of Iron.
Autorzy :
Jiao A; School of Mechanical Engineering , Shanghai Jiao Tong University , Minhang District, Shanghai 200240 , China.
Jiang X; School of Mechanical Engineering , Shanghai Jiao Tong University , Minhang District, Shanghai 200240 , China.
Liu J; School of Mechanical Engineering , Shanghai Jiao Tong University , Minhang District, Shanghai 200240 , China.
Ma Y; School of Mechanical Engineering , Shanghai Jiao Tong University , Minhang District, Shanghai 200240 , China.
Zhang H; School of Mechanical Engineering , Shanghai Jiao Tong University , Minhang District, Shanghai 200240 , China.
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Źródło :
Environmental science & technology [Environ Sci Technol] 2020 Feb 18; Vol. 54 (4), pp. 2422-2428. Date of Electronic Publication: 2020 Jan 29.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
Journal Info :
Publisher: American Chemical Society Country of Publication: United States NLM ID: 0213155 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5851 (Electronic) Linking ISSN: 0013936X NLM ISO Abbreviation: Environ. Sci. Technol. Subsets: MEDLINE
MeSH Terms :
Density Functional Theory*
Iron*
Adsorption ; Carbon Monoxide ; Catalysis
Czasopismo naukowe
Tytuł :
Ultrafast Quantum Interference in the Charge Migration of Tryptophan.
Autorzy :
Perfetto E; Dipartimento di Fisica , Università di Roma Tor Vergata , Via della Ricerca Scientifica 1 , 00133 Rome , Italy.; CNR-ISM , Division of Ultrafast Processes in Materials (FLASHit) , Area della Ricerca di Roma 1, Via Salaria Km 29.3 , I-00016 Monterotondo Scalo , Italy.
Trabattoni A; Center for Free-Electron Laser Science (CFEL) , DESY , 22607 Hamburg , Germany.
Calegari F; Center for Free-Electron Laser Science (CFEL) , DESY , 22607 Hamburg , Germany.; Institute for Photonics and Nanotechnologies , IFN-CNR , 20133 Milano , Italy.; Institut fur Experimentalphysik , Universität Hamburg , D-22761 Hamburg , Germany.
Nisoli M; Institute for Photonics and Nanotechnologies , IFN-CNR , 20133 Milano , Italy.; Dipartimento di Fisica , Politecnico di Milano , 20133 Milano , Italy.
Marini A; CNR-ISM , Division of Ultrafast Processes in Materials (FLASHit) , Area della Ricerca di Roma 1, Via Salaria Km 29.3 , I-00016 Monterotondo Scalo , Italy.
Stefanucci G; Dipartimento di Fisica , Università di Roma Tor Vergata , Via della Ricerca Scientifica 1 , 00133 Rome , Italy.; INFN , Sezione di Roma Tor Vergata , Via della Ricerca Scientifica 1 , 00133 Rome , Italy.
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Źródło :
The journal of physical chemistry letters [J Phys Chem Lett] 2020 Feb 06; Vol. 11 (3), pp. 891-899. Date of Electronic Publication: 2020 Jan 22.
Typ publikacji :
Journal Article
Journal Info :
Publisher: American Chemical Society Country of Publication: United States NLM ID: 101526034 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1948-7185 (Electronic) Linking ISSN: 19487185 NLM ISO Abbreviation: J Phys Chem Lett Subsets: MEDLINE
MeSH Terms :
Density Functional Theory*
Tryptophan/*chemistry
Phenylalanine/chemistry
Czasopismo naukowe
Tytuł :
DFT Mechanistic Insight into the Dioxygenase-like Reactivity of a Co -peroxo Complex: O-O Bond Cleavage via a [1,3]-Sigmatropic Rearrangement-like Mechanism.
Autorzy :
Zhao R; School of Chemical Sciences , University of Chinese Academy of Sciences , Jia #19, Yuquan Road , Beijing 100039 , China.
Guo J; School of Chemical Sciences , University of Chinese Academy of Sciences , Jia #19, Yuquan Road , Beijing 100039 , China.
Zhang C; School of Chemical Sciences , University of Chinese Academy of Sciences , Jia #19, Yuquan Road , Beijing 100039 , China.
Lu Y; School of Chemical Sciences , University of Chinese Academy of Sciences , Jia #19, Yuquan Road , Beijing 100039 , China.
Dagnaw WM; School of Chemical Sciences , University of Chinese Academy of Sciences , Jia #19, Yuquan Road , Beijing 100039 , China.
Wang ZX; School of Chemical Sciences , University of Chinese Academy of Sciences , Jia #19, Yuquan Road , Beijing 100039 , China.
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Źródło :
Inorganic chemistry [Inorg Chem] 2020 Feb 03; Vol. 59 (3), pp. 2051-2061. Date of Electronic Publication: 2020 Jan 22.
Typ publikacji :
Journal Article
Journal Info :
Publisher: American Chemical Society Country of Publication: United States NLM ID: 0366543 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-510X (Electronic) Linking ISSN: 00201669 NLM ISO Abbreviation: Inorg Chem Subsets: MEDLINE
MeSH Terms :
Density Functional Theory*
Chelating Agents/*chemistry
Cobalt/*chemistry
Coordination Complexes/*chemistry
Dioxygenases/*chemistry
Peroxides/*chemistry
Chelating Agents/chemical synthesis ; Chelating Agents/metabolism ; Cobalt/metabolism ; Coordination Complexes/chemical synthesis ; Coordination Complexes/metabolism ; Dioxygenases/metabolism ; Models, Molecular ; Molecular Structure ; Oxygen/chemistry ; Oxygen/metabolism ; Peroxides/metabolism
Czasopismo naukowe
Tytuł :
Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores.
Autorzy :
Shao Y; Department of Chemistry and Biochemistry , University of Oklahoma , Norman , Oklahoma 73019 , United States.
Mei Y; State Key Laboratory of Precision Spectroscopy, School of Physics and Electronic Science , East China Normal University , Shanghai 200062 , China.; NYU-ECNU Center for Computational Chemistry at NYU Shanghai , Shanghai 200062 , China.
Sundholm D; Department of Chemistry, Faculty of Science , University of Helsinki , P.O. Box 55, Helsinki FIN-00014 , Finland.
Kaila VRI; Department Chemie , Technische Universität München (TUM) , Lichtenbergstrasse 4 , Garching D-85747 , Germany.; Department of Biochemistry and Biophysics , Stockholm University , Stockholm SE-10691 , Sweden.
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Źródło :
Journal of chemical theory and computation [J Chem Theory Comput] 2020 Jan 14; Vol. 16 (1), pp. 587-600. Date of Electronic Publication: 2019 Dec 26.
Typ publikacji :
Journal Article
Journal Info :
Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE
MeSH Terms :
Density Functional Theory*
Green Fluorescent Proteins/*chemistry
Retinol-Binding Proteins/*chemistry
Algorithms ; Databases, Protein ; Humans ; Models, Molecular
Czasopismo naukowe
Tytuł :
Alkali and Alkaline-Earth Cations in Complexes with Small Bioorganic Ligands: Ab Initio Benchmark Calculations and Bond Energy Decomposition.
Autorzy :
López R; Departamento de Química y Física Aplicadas, Universidad de León, Campus de Vegazana, s/n., 24071, León (Castilla y León, Spain.
Díaz N; Departamento de Química Física y Analítica, Universidad de Oviedo, Julián Clavería 8, 33006, Oviedo (Asturias, Spain.
Suárez D; Departamento de Química Física y Analítica, Universidad de Oviedo, Julián Clavería 8, 33006, Oviedo (Asturias, Spain.
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Źródło :
Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2020 Jan 03; Vol. 21 (1), pp. 99-112. Date of Electronic Publication: 2019 Dec 11.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
Journal Info :
Publisher: Wiley-VCH Verlag Country of Publication: Germany NLM ID: 100954211 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1439-7641 (Electronic) Linking ISSN: 14394235 NLM ISO Abbreviation: Chemphyschem Subsets: MEDLINE
MeSH Terms :
Density Functional Theory*
Thermodynamics*
Alkalies/*chemistry
Benzene/*chemistry
Metals, Alkaline Earth/*chemistry
Organometallic Compounds/*chemistry
Sulfhydryl Compounds/*chemistry
Ligands ; Static Electricity
Czasopismo naukowe
Tytuł :
Rationalization of the Superior Anticancer Activity of Phenanthriplatin: An In-Depth Computational Exploration.
Autorzy :
Dabbish E; Department of Chemistry and Chemical Technologies, Università della Calabria, Ponte P. Bucci Cubo 14c, 87035, Arcavacata di Rende, CS, Italy.
Russo N; Department of Chemistry and Chemical Technologies, Università della Calabria, Ponte P. Bucci Cubo 14c, 87035, Arcavacata di Rende, CS, Italy.
Sicilia E; Department of Chemistry and Chemical Technologies, Università della Calabria, Ponte P. Bucci Cubo 14c, 87035, Arcavacata di Rende, CS, Italy.
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Źródło :
Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2020 Jan 02; Vol. 26 (1), pp. 259-268. Date of Electronic Publication: 2019 Dec 09.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Wiley-VCH Country of Publication: Germany NLM ID: 9513783 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1521-3765 (Electronic) Linking ISSN: 09476539 NLM ISO Abbreviation: Chemistry Subsets: MEDLINE
MeSH Terms :
Density Functional Theory*
Molecular Dynamics Simulation*
Antineoplastic Agents/*chemistry
Organoplatinum Compounds/*chemistry
Phenanthridines/*chemistry
Antineoplastic Agents/pharmacology ; Cell Line, Tumor ; DNA/chemistry ; DNA/metabolism ; Humans ; Intercalating Agents/chemistry ; Methionine/chemistry ; Nucleic Acid Conformation ; Organoplatinum Compounds/pharmacology ; Phenanthridines/pharmacology ; Thermodynamics ; Transcription, Genetic/drug effects
Czasopismo naukowe
Tytuł :
Calculations on the unimolecular decomposition of the nerve agent VX.
Autorzy :
Shan X; Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford, OX1 3QZ, UK. .
Sambrook MR
Clary DC
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Źródło :
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2020 Jan 02; Vol. 22 (2), pp. 564-574.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Print Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE
MeSH Terms :
Density Functional Theory*
Nerve Agents/*chemistry
Organothiophosphorus Compounds/*chemistry
Kinetics ; Molecular Structure ; Thermodynamics
Czasopismo naukowe
Tytuł :
Corrections of Molecular Morphology and Hydrogen Bond for Improved Crystal Density Prediction.
Autorzy :
Wang L; School of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu 610500, China.
Zhang M; School of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu 610500, China.; Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), P.O. Box 919-311, Mianyang 621999, China.
Chen J; College of Computer Science and Technology, Southwest University of Science & Technology, Mianyang 621010, China.
Su L; College of Computer Science and Technology, Southwest University of Science & Technology, Mianyang 621010, China.
Zhao S; Institute of Computer Applications, China Academy of Engineering Physics (CAEP), P.O. Box 919-1201, Mianyang 621999, China.
Zhang C; Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), P.O. Box 919-311, Mianyang 621999, China.
Liu J; Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), P.O. Box 919-311, Mianyang 621999, China.
Chen C; School of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu 610500, China.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2019 Dec 31; Vol. 25 (1). Date of Electronic Publication: 2019 Dec 31.
Typ publikacji :
Journal Article
Journal Info :
Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE
MeSH Terms :
Density Functional Theory*
Explosive Agents/*chemistry
Nitro Compounds/*chemistry
Algorithms ; Crystallization ; Data Accuracy ; Hydrogen Bonding ; Models, Chemical ; Thermodynamics
Czasopismo naukowe
Tytuł :
A DFT study of energetic and structural properties of a full turn of A-form DNA under relaxed and stretching conditions.
Autorzy :
Liu Y; CAS Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei 230026, Anhui, China.
Ren X; CAS Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei 230026, Anhui, China.
He L; CAS Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei 230026, Anhui, China.
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Źródło :
The Journal of chemical physics [J Chem Phys] 2019 Dec 07; Vol. 151 (21), pp. 215102.
Typ publikacji :
Journal Article
Journal Info :
Publisher: American Institute of Physics Country of Publication: United States NLM ID: 0375360 Publication Model: Print Cited Medium: Internet ISSN: 1089-7690 (Electronic) Linking ISSN: 00219606 NLM ISO Abbreviation: J Chem Phys Subsets: MEDLINE
MeSH Terms :
Density Functional Theory*
Quantum Theory*
DNA/*chemistry
Hydrogen Bonding ; Nucleic Acid Conformation
Czasopismo naukowe
Tytuł :
DFT study of the antiradical properties of some aromatic compounds derived from antioxidant essential oils: C-H bond vs. O-H bond.
Autorzy :
Boulebd H; Department of Chemistry, Faculty of Exact Sciences, University of Frères Mentouri Constantine 1, Constantine, Algeria.
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Źródło :
Free radical research [Free Radic Res] 2019 Dec; Vol. 53 (11-12), pp. 1125-1134. Date of Electronic Publication: 2019 Nov 19.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Informa Healthcare Country of Publication: England NLM ID: 9423872 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1029-2470 (Electronic) Linking ISSN: 10292470 NLM ISO Abbreviation: Free Radic. Res. Subsets: MEDLINE
MeSH Terms :
Density Functional Theory*
Antioxidants/*chemistry
Hydrocarbons, Aromatic/*chemistry
Oils, Volatile/*chemistry
Free Radicals/chemistry ; Molecular Structure
Czasopismo naukowe
Tytuł :
Novel Re(I) tricarbonyl coordination compounds based on 2-pyridyl-1,2,3-triazole derivatives bearing a 4-amino-substituted benzenesulfonamide arm: synthesis, crystal structure, computational studies and inhibitory activity against carbonic anhydrase I, II, and IX isoforms†.
Autorzy :
Aimene Y; a Laboratoire de Chimie, physique Université du 8 Mai 1945 , Guelma , Algérie.; b CNRS, Laboratoire de Synthèse et Physico-Chimie de Molécules d'Intérêt Biologique, SPCMIB , Toulouse , France.; c Université de Toulouse, UPS, Laboratoire de Synthèse et Physico-Chimie de Molécules d'Intérêt Biologique, SPCMIB , Toulouse , France.
Eychenne R; b CNRS, Laboratoire de Synthèse et Physico-Chimie de Molécules d'Intérêt Biologique, SPCMIB , Toulouse , France.; c Université de Toulouse, UPS, Laboratoire de Synthèse et Physico-Chimie de Molécules d'Intérêt Biologique, SPCMIB , Toulouse , France.
Mallet-Ladeira S; d Institut de Chimie de Toulouse (FR 2599) , Toulouse , France.
Saffon N; d Institut de Chimie de Toulouse (FR 2599) , Toulouse , France.
Winum JY; e Institut des Biomolécules Max Mousseron, ENSCM, Université de Montpellier , Montpellier , France.
Nocentini A; f Neurofarba Department , Section of Pharmaceutical and Nutriceutical Sciences, Università degli Studi di Firenze , Florence , Italy.
Supuran CT; f Neurofarba Department , Section of Pharmaceutical and Nutriceutical Sciences, Università degli Studi di Firenze , Florence , Italy.
Benoist E; b CNRS, Laboratoire de Synthèse et Physico-Chimie de Molécules d'Intérêt Biologique, SPCMIB , Toulouse , France.; c Université de Toulouse, UPS, Laboratoire de Synthèse et Physico-Chimie de Molécules d'Intérêt Biologique, SPCMIB , Toulouse , France.
Seridi A; a Laboratoire de Chimie, physique Université du 8 Mai 1945 , Guelma , Algérie.
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Źródło :
Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2019 Dec; Vol. 34 (1), pp. 773-782.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Taylor & Francis Country of Publication: England NLM ID: 101150203 Publication Model: Print Cited Medium: Internet ISSN: 1475-6374 (Electronic) Linking ISSN: 14756366 NLM ISO Abbreviation: J Enzyme Inhib Med Chem Subsets: MEDLINE
MeSH Terms :
Density Functional Theory*
Carbonic Anhydrase I/*antagonists & inhibitors
Carbonic Anhydrase II/*antagonists & inhibitors
Carbonic Anhydrase IX/*antagonists & inhibitors
Carbonic Anhydrase Inhibitors/*pharmacology
Antigens, Neoplasm/metabolism ; Carbon Monoxide/chemistry ; Carbon Monoxide/pharmacology ; Carbonic Anhydrase I/metabolism ; Carbonic Anhydrase II/metabolism ; Carbonic Anhydrase IX/metabolism ; Carbonic Anhydrase Inhibitors/chemical synthesis ; Carbonic Anhydrase Inhibitors/chemistry ; Crystallography, X-Ray ; Dose-Response Relationship, Drug ; Humans ; Isoenzymes/antagonists & inhibitors ; Isoenzymes/metabolism ; Models, Molecular ; Molecular Structure ; Rhenium/chemistry ; Rhenium/pharmacology ; Structure-Activity Relationship ; Sulfonamides/chemistry ; Sulfonamides/pharmacology ; Triazoles/chemistry ; Triazoles/pharmacology
Czasopismo naukowe
Tytuł :
Synthesis and Density Functional Theory Studies of Azirinyl and Oxiranyl Functionalized Isoindigo and (3 Z ,3' Z )-3,3'-(ethane-1,2-diylidene)bis(indolin-2-one) Derivatives.
Autorzy :
Khalili G; School of Chemistry and Molecular Biosciences, Molecular Horizons, Illawarra Health and Medical Research Institute University of Wollongong, Wollongong, New South Wales 2522, Australia. .; Chemistry Department, Bushehr Branch, Islamic Azad University, PO Box 7519619555 Bushehr, Iran. .
McCosker PM; School of Chemistry and Molecular Biosciences, Molecular Horizons, Illawarra Health and Medical Research Institute University of Wollongong, Wollongong, New South Wales 2522, Australia. .; Department of Chemistry and Pharmacy, Computer-Chemistry-Center (CCC), Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Nägelsbachstrasse 25, 91052 Erlangen, Germany. .
Clark T; Department of Chemistry and Pharmacy, Computer-Chemistry-Center (CCC), Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Nägelsbachstrasse 25, 91052 Erlangen, Germany. .
Keller PA; School of Chemistry and Molecular Biosciences, Molecular Horizons, Illawarra Health and Medical Research Institute University of Wollongong, Wollongong, New South Wales 2522, Australia. .
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2019 Oct 10; Vol. 24 (20). Date of Electronic Publication: 2019 Oct 10.
Typ publikacji :
Journal Article
Journal Info :
Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE
MeSH Terms :
Density Functional Theory*
Models, Chemical*
Indoles/*chemical synthesis
Indoles/*chemistry
Molecular Structure
Czasopismo naukowe
Tytuł :
Theoretical insight into the antioxidative activity of isoflavonoid: The effect of the C2=C3 double bond.
Autorzy :
Zheng YZ; College of Life Science, Fujian Agriculture and Forestry University, Fuzhou 350002, PR China; College of Bee Science, Fujian Agriculture and Forestry University, Fuzhou 350002, PR China; Department of Chemistry, City University of Hong Kong, Kowloon, Hong Kong.
Deng G; Key Laboratory of Bioorganic Phosphorous Chemistry and Chemical Biology (Ministry of Education), Department of Chemistry, Tsinghua University, Beijing 100084, PR China.
Guo R; College of Bee Science, Fujian Agriculture and Forestry University, Fuzhou 350002, PR China.
Fu ZM; College of Bee Science, Fujian Agriculture and Forestry University, Fuzhou 350002, PR China.
Chen DF; College of Bee Science, Fujian Agriculture and Forestry University, Fuzhou 350002, PR China. Electronic address: .
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Źródło :
Phytochemistry [Phytochemistry] 2019 Oct; Vol. 166, pp. 112075. Date of Electronic Publication: 2019 Jul 24.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Elsevier Country of Publication: England NLM ID: 0151434 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-3700 (Electronic) Linking ISSN: 00319422 NLM ISO Abbreviation: Phytochemistry Subsets: MEDLINE
MeSH Terms :
Density Functional Theory*
Antioxidants/*chemistry
Carbon/*chemistry
Flavonoids/*chemistry
Solvents/chemistry ; Thermodynamics
Czasopismo naukowe
Tytuł :
Effect of substitution on the excited state photophysical and spectral properties of boron difluoride curcumin complex dye and their derivatives: A time dependent-DFT study.
Autorzy :
Selvam K; Nano & Computational Materials Lab, Department of Industrial Chemistry, Alagappa University, Karaikudi 630003, Tamilnadu, India.
Gandhi S; Department of Chemistry, Gandhigram Rural Institute-Deemed to be University, Gandhigram, Dindigul-624302, India.
Krishnamurty S; Physical and Materials Chemistry Division, CSIR-National Chemical Laboratory, Pune 411008, India.
Gopalakrishnan G; Nano & Computational Materials Lab, Department of Industrial Chemistry, Alagappa University, Karaikudi 630003, Tamilnadu, India. Electronic address: .
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Źródło :
Journal of photochemistry and photobiology. B, Biology [J Photochem Photobiol B] 2019 Oct; Vol. 199, pp. 111595. Date of Electronic Publication: 2019 Aug 22.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Elsevier Sequoia Country of Publication: Switzerland NLM ID: 8804966 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-2682 (Electronic) Linking ISSN: 10111344 NLM ISO Abbreviation: J. Photochem. Photobiol. B, Biol. Subsets: MEDLINE
MeSH Terms :
Density Functional Theory*
Models, Molecular*
Boron Compounds/*chemistry
Curcumin/*chemistry
Fluorescent Dyes/*chemistry
Amines/chemistry ; Benzene/chemistry ; Electron Transport ; Kinetics ; Molecular Structure ; Structure-Activity Relationship
Czasopismo naukowe
Tytuł :
Computational characterization of the glutamate receptor antagonist perampanel and its close analogs: density functional exploration of conformational space and molecular docking study.
Autorzy :
Guseynov AD; Department of Chemistry, Lomonosov Moscow State University, Leninskie Gory 1/3, Moscow, Russian Federation, 119991.
Pisarev SA; Department of Chemistry, Lomonosov Moscow State University, Leninskie Gory 1/3, Moscow, Russian Federation, 119991.; Institute of Physiologically Active Compounds, Russian Academy of Sciences, 1 Severny proezd, Chernogolovka, Moscow Region, Russian Federation, 142432.
Shulga DA; Department of Chemistry, Lomonosov Moscow State University, Leninskie Gory 1/3, Moscow, Russian Federation, 119991.
Palyulin VA; Department of Chemistry, Lomonosov Moscow State University, Leninskie Gory 1/3, Moscow, Russian Federation, 119991.; Institute of Physiologically Active Compounds, Russian Academy of Sciences, 1 Severny proezd, Chernogolovka, Moscow Region, Russian Federation, 142432.
Fedorov MV; Skolkovo Innovation Center, Skolkovo Institute of Science and Technology, Moscow, Russian Federation, 143026.
Karlov DS; Skolkovo Innovation Center, Skolkovo Institute of Science and Technology, Moscow, Russian Federation, 143026. .
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Źródło :
Journal of molecular modeling [J Mol Model] 2019 Sep 11; Vol. 25 (10), pp. 312. Date of Electronic Publication: 2019 Sep 11.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Springer Country of Publication: Germany NLM ID: 9806569 Publication Model: Electronic Cited Medium: Internet ISSN: 0948-5023 (Electronic) Linking ISSN: 09485023 NLM ISO Abbreviation: J Mol Model Subsets: MEDLINE
MeSH Terms :
Density Functional Theory*
Molecular Conformation*
Molecular Docking Simulation*
Excitatory Amino Acid Antagonists/*chemistry
Pyridones/*chemistry
Rotation ; Static Electricity ; Thermodynamics
Czasopismo naukowe
Tytuł :
Density Functional Theory and UPLC/MS/ESI pair formation.
Autorzy :
Nieto-Alvarez DA; Instituto Mexicano Del Petróleo, Eje Central Lázaro Cárdenas Norte 152, San Bartolo Atepehuacán, Ciudad de México, 07730, Mexico. Electronic address: .
Martínez-Magadán JM; Instituto Mexicano Del Petróleo, Eje Central Lázaro Cárdenas Norte 152, San Bartolo Atepehuacán, Ciudad de México, 07730, Mexico. Electronic address: .
Cerón-Camacho R; CONACyT-Instituto Mexicano Del Petróleo, Eje Central Lázaro Cárdenas Norte 152, Col. San Bartolo Atepehuacán, Ciudad de México, 07730, Mexico.
Servín-Nájera AG; Instituto Mexicano Del Petróleo, Eje Central Lázaro Cárdenas Norte 152, San Bartolo Atepehuacán, Ciudad de México, 07730, Mexico.
Cisneros-Dévora R; CONACyT-Instituto Mexicano Del Petróleo, Eje Central Lázaro Cárdenas Norte 152, Col. San Bartolo Atepehuacán, Ciudad de México, 07730, Mexico.
Zamudio-Rivera LS; Instituto Mexicano Del Petróleo, Eje Central Lázaro Cárdenas Norte 152, San Bartolo Atepehuacán, Ciudad de México, 07730, Mexico. Electronic address: .
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Źródło :
Journal of molecular graphics & modelling [J Mol Graph Model] 2019 Sep; Vol. 91, pp. 204-213. Date of Electronic Publication: 2019 Jun 21.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
Journal Info :
Publisher: Elsevier Science, Inc Country of Publication: United States NLM ID: 9716237 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4243 (Electronic) Linking ISSN: 10933263 NLM ISO Abbreviation: J. Mol. Graph. Model. Subsets: MEDLINE
MeSH Terms :
Density Functional Theory*
Spectrometry, Mass, Electrospray Ionization*
Sodium/*chemistry
Surface-Active Agents/*chemistry
Cations ; Chromatography, High Pressure Liquid ; Molecular Conformation ; Molecular Weight ; Sodium Chloride/chemistry
Czasopismo naukowe
Tytuł :
DFT study of electronic and optical properties of silicene functionalized with chemical groups.
Autorzy :
Barhoumi M; Laboratoire de La Matière Condensée et des Nanosciences (LMCN), Université de Monastir, Département de Physique, Faculté des Sciences de Monastir, Avenue de L'Environnement, 5019, Monastir, Tunisia. Electronic address: .
Lazaar K; Laboratoire de La Matière Condensée et des Nanosciences (LMCN), Université de Monastir, Département de Physique, Faculté des Sciences de Monastir, Avenue de L'Environnement, 5019, Monastir, Tunisia.
Said M; Laboratoire de La Matière Condensée et des Nanosciences (LMCN), Université de Monastir, Département de Physique, Faculté des Sciences de Monastir, Avenue de L'Environnement, 5019, Monastir, Tunisia.
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Źródło :
Journal of molecular graphics & modelling [J Mol Graph Model] 2019 Sep; Vol. 91, pp. 72-79. Date of Electronic Publication: 2019 Jun 05.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Elsevier Science, Inc Country of Publication: United States NLM ID: 9716237 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4243 (Electronic) Linking ISSN: 10933263 NLM ISO Abbreviation: J. Mol. Graph. Model. Subsets: MEDLINE
MeSH Terms :
Density Functional Theory*
Electrons*
Optical Phenomena*
Silicon/*chemistry
Electricity
Czasopismo naukowe

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