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


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 :
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 :
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 :
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 :
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 :
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 :
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 :
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 :
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 :
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 :
Simple and Efficient Truncation of Virtual Spaces in Embedded Wave Functions via Concentric Localization.
Autorzy :
Claudino D; Department of Chemistry , Virginia Tech , Blacksburg , Virginia 24060 , United States.
Mayhall NJ; Department of Chemistry , Virginia Tech , Blacksburg , Virginia 24060 , United States.
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Źródło :
Journal Of Chemical Theory And Computation [J Chem Theory Comput] 2019 Nov 12; Vol. 15 (11), pp. 6085-6096. Date of Electronic Publication: 2019 Oct 11.
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*
Ammonia/chemistry ; Methyl Chloride/chemistry ; Models, Molecular ; Nanotubes, Carbon/chemistry
Czasopismo naukowe
Tytuł :
Reduction of N2O by H2 Catalyzed by Keggin-Type Phosphotungstic Acid Supported Single-Atom Catalysts: An Insight from Density Functional Theory Calculations.
Autorzy :
Liu CG; Department of Chemistry, Faculty of Science , Beihua University , Jilin City 132013 , P. R. China.
Chu YJ; Department of Chemistry, Faculty of Science , Beihua University , Jilin City 132013 , P. R. China.
Zhang LL; College of Chemical Engineering , Northeast Electric Power University , Jilin City 132012 , P. R. China.
Sun C; College of Chemical Engineering , Northeast Electric Power University , Jilin City 132012 , P. R. China.
Shi JY; Department of Chemistry, Faculty of Science , Beihua University , Jilin City 132013 , P. R. China.
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Źródło :
Environmental Science & Technology [Environ Sci Technol] 2019 Nov 05; Vol. 53 (21), pp. 12893-12903. Date of Electronic Publication: 2019 Oct 23.
Typ publikacji :
Journal Article
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*
Adsorption ; Catalysis ; Hydrogenation ; Phosphotungstic Acid
Czasopismo naukowe
Tytuł :
Functionalized pyrene-based AIEgens: synthesis, photophysical characterization and density functional theory studies.
Autorzy :
Mohan M; Optoelectronics Laboratory, Department of Physics, National Institute of Technology Karnataka (NITK) Surathkal, Mangaluru, India.
James J; Supramolecular Chemistry Laboratory, Department of Chemistry, National Institute of Technology Karnataka (NITK) Surathkal, Mangaluru, India.
Satyanarayan MN; Optoelectronics Laboratory, Department of Physics, National Institute of Technology Karnataka (NITK) Surathkal, Mangaluru, India.
Trivedi DR; Supramolecular Chemistry Laboratory, Department of Chemistry, National Institute of Technology Karnataka (NITK) Surathkal, Mangaluru, India.
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Źródło :
Luminescence: The Journal Of Biological And Chemical Luminescence [Luminescence] 2019 Nov; Vol. 34 (7), pp. 715-723. Date of Electronic Publication: 2019 Jul 29.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Wiley & Sons Country of Publication: England NLM ID: 100889025 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1522-7243 (Electronic) Linking ISSN: 15227235 NLM ISO Abbreviation: Luminescence Subsets: MEDLINE
MeSH Terms :
Density Functional Theory*
Pyrenes/*chemistry
Photochemical Processes ; Pyrenes/chemical synthesis ; Spectrophotometry, Ultraviolet
Czasopismo naukowe
Tytuł :
Synthesis, structure and density functional theory calculations of a novel photoluminescent trisarylborane-bismuth(III) complex.
Autorzy :
Amarne H; Department of Chemistry, The University of Jordan, Amman, Jordan.
Helal W; Department of Chemistry, The University of Jordan, Amman, Jordan.
Wang S; Department of Chemistry, Queen's University, Kingston, Ontario, Canada.
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Źródło :
Luminescence: The Journal Of Biological And Chemical Luminescence [Luminescence] 2019 Nov; Vol. 34 (7), pp. 731-738. Date of Electronic Publication: 2019 Jun 28.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Wiley & Sons Country of Publication: England NLM ID: 100889025 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1522-7243 (Electronic) Linking ISSN: 15227235 NLM ISO Abbreviation: Luminescence Subsets: MEDLINE
MeSH Terms :
Density Functional Theory*
Luminescence*
Bismuth/*chemistry
Boranes/*chemistry
Coordination Complexes/*chemistry
Coordination Complexes/chemical synthesis ; Crystallography, X-Ray ; Models, Molecular ; Molecular Structure ; Photochemical Processes
Czasopismo naukowe
Tytuł :
DFT Fea3-O/O-O Vibrational Frequency Calculations over Catalytic Reaction Cycle States in the Dinuclear Center of Cytochrome c Oxidase.
Autorzy :
Du WH; Department of Integrative Structural and Computational Biology , The Scripps Research Institute , 10550 North Torrey Pines Road , La Jolla , California 92037 , United States.
Götz AW; San Diego Supercomputer Center , University of California San Diego , 9500 Gilman Drive MC0505 , La Jolla , California 92093 , United States.
Noodleman L; Department of Integrative Structural and Computational Biology , The Scripps Research Institute , 10550 North Torrey Pines Road , La Jolla , California 92037 , United States.
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Źródło :
Inorganic Chemistry [Inorg Chem] 2019 Oct 21; Vol. 58 (20), pp. 13933-13944. Date of Electronic Publication: 2019 Sep 30.
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*
Electron Transport Complex IV/*metabolism
Iron/*chemistry
Oxygen/*chemistry
Biocatalysis ; Catalytic Domain ; Crystallography, X-Ray ; Electron Transport Complex IV/chemistry ; Iron/metabolism ; Ligands ; Models, Molecular ; Oxygen/metabolism ; Vibration
Czasopismo naukowe
Tytuł :
Endomorphin-2 analogs containing modified tyrosines: Biological and theoretical investigation of the influence on conformation and pharmacological profile.
Autorzy :
Wtorek K; Department of Biomolecular Chemistry, Medical University of Lodz, Mazowiecka 6/8, 92-215, Lodz, Poland.
Artali R; Scientia Advice, di Roberto Artali, 20832, Desio, Monza and Brianza, Italy.
Piekielna-Ciesielska J; Department of Biomolecular Chemistry, Medical University of Lodz, Mazowiecka 6/8, 92-215, Lodz, Poland.
Koszuk J; Institute of Organic Chemistry, Lodz University of Technology, Lodz, Poland.
Kluczyk A; Faculty of Chemistry, University of Wroclaw, Wroclaw, Poland.
Gentilucci L; Department of Chemistry, University of Bologna, Via Selmi 2, 40126, Bologna, Italy. Electronic address: .
Janecka A; Department of Biomolecular Chemistry, Medical University of Lodz, Mazowiecka 6/8, 92-215, Lodz, Poland. Electronic address: .
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Źródło :
European Journal Of Medicinal Chemistry [Eur J Med Chem] 2019 Oct 01; Vol. 179, pp. 527-536. Date of Electronic Publication: 2019 Jun 28.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Editions Scientifiques Elsevier Country of Publication: France NLM ID: 0420510 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1768-3254 (Electronic) Linking ISSN: 02235234 NLM ISO Abbreviation: Eur J Med Chem Subsets: MEDLINE
MeSH Terms :
Density Functional Theory*
Analgesics, Opioid/*pharmacology
Oligopeptides/*pharmacology
Receptors, Opioid/*agonists
Tyrosine/*pharmacology
Analgesics, Opioid/chemical synthesis ; Analgesics, Opioid/chemistry ; Crystallography, X-Ray ; Dose-Response Relationship, Drug ; Humans ; Models, Molecular ; Molecular Conformation ; Oligopeptides/chemical synthesis ; Oligopeptides/chemistry ; Structure-Activity Relationship ; Tyrosine/chemistry
Czasopismo naukowe
Tytuł :
DFT Study into the Influence of Carbon Material on the Hydrophobicity of a Coal Pyrite Surface.
Autorzy :
Xi P; Department of Environmental Engineering, North China Institute of Science and Technology, Beijing 101601, China. .
Wang D; China Merchants Ecological Environmental Protection Technology CO., LTD., Chongqing 400060, China. .
Liu W; School of Chemical and Environmental engineering, China University of Mining and Technology (Beijing), Beijing 10083, China. .
Shi C; Department of Environmental Engineering, North China Institute of Science and Technology, Beijing 101601, China. .
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2019 Sep 30; Vol. 24 (19). Date of Electronic Publication: 2019 Sep 30.
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*
Carbon/*chemistry
Coal/*analysis
Iron/*chemistry
Sulfides/*chemistry
Adsorption ; Algorithms ; Hydrophobic and Hydrophilic Interactions ; Models, Molecular ; Molecular Conformation ; Surface Properties
Czasopismo naukowe
Tytuł :
Amoxicillin on polyglutamic acid composite three-dimensional graphene modified electrode: Reaction mechanism of amoxicillin insights by computational simulations.
Autorzy :
Chen C; School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China.
Lv X; School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China.
Lei W; School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China. Electronic address: .
Wu Y; School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China.
Feng S; School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China.
Ding Y; School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China.
Lv J; School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China.
Hao Q; School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China.
Chen SM; Electroanalysis and Bioelectrochemistry Lab, Department of Chemical Engineering and Biotechnology, National Taipei University of Technology, Taipei, 10608, Taiwan. Electronic address: .
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Źródło :
Analytica Chimica Acta [Anal Chim Acta] 2019 Sep 27; Vol. 1073, pp. 22-29. Date of Electronic Publication: 2019 Apr 25.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Elsevier Country of Publication: Netherlands NLM ID: 0370534 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4324 (Electronic) Linking ISSN: 00032670 NLM ISO Abbreviation: Anal. Chim. Acta Subsets: MEDLINE
MeSH Terms :
Density Functional Theory*
Molecular Dynamics Simulation*
Amoxicillin/*chemistry
Graphite/*chemistry
Polyglutamic Acid/*chemistry
Electrochemical Techniques ; Electrodes ; Particle Size ; Surface Properties
Czasopismo naukowe
Tytuł :
A computational study of regioselectivity in aluminum hydride ring-opening of cis- and trans-4-t-butyl and 3-methylcyclohexene oxides.
Autorzy :
Deora N; Department of Science, CUNY, Borough of Manhattan Community College, New York, NY 10007, USA. .
Carlier PR
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Źródło :
Organic & Biomolecular Chemistry [Org Biomol Chem] 2019 Sep 25; Vol. 17 (37), pp. 8628-8635.
Typ publikacji :
Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't
Journal Info :
Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 101154995 Publication Model: Print Cited Medium: Internet ISSN: 1477-0539 (Electronic) Linking ISSN: 14770520 NLM ISO Abbreviation: Org. Biomol. Chem. Subsets: MEDLINE
MeSH Terms :
Density Functional Theory*
Aluminum Compounds/*chemistry
Cyclohexenes/*chemistry
Lithium Compounds/*chemistry
Oxides/*chemistry
Molecular Conformation ; Stereoisomerism
Czasopismo naukowe

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