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


Tytuł :
Antioxidant studies by hydrodynamic voltammetry and DFT, quantitative analyses by HPLC-DAD of clovamide, a natural phenolic compound found in Theobroma Cacao L. beans.
Autorzy :
Ye N; Department of Chemistry, Vassar College, Poughkeepsie, NY 12604, USA. Electronic address: .
Belli S; Department of Chemistry, Vassar College, Poughkeepsie, NY 12604, USA. Electronic address: .
Caruso F; Department of Chemistry, Vassar College, Poughkeepsie, NY 12604, USA. Electronic address: .
Roy G; Department of Chemistry, Vassar College, Poughkeepsie, NY 12604, USA. Electronic address: .
Rossi M; Department of Chemistry, Vassar College, Poughkeepsie, NY 12604, USA. Electronic address: .
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Źródło :
Food chemistry [Food Chem] 2021 Mar 30; Vol. 341 (Pt 2), pp. 128260. Date of Electronic Publication: 2020 Oct 01.
Typ publikacji :
Journal Article
MeSH Terms :
Density Functional Theory*
Antioxidants/*chemistry
Cacao/*chemistry
Chromatography, High Pressure Liquid/*methods
Tyrosine/*analogs & derivatives
Cacao/metabolism ; Electrochemical Techniques ; Hydrodynamics ; Phenols/analysis ; Seeds/chemistry ; Seeds/metabolism ; Spectrometry, Mass, Electrospray Ionization ; Tyrosine/analysis
Czasopismo naukowe
Tytuł :
Density Functional Theory-Assisted Electrochemical Assay Manipulated by a Donor-Acceptor Structure toward Pharmaceutical Diagnostic.
Autorzy :
Xu Z; College of Chemistry, Jilin University, Changchun 130012, P.R. China.
Liu F; State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, P.R. China.
Zhang T; College of Chemistry, Jilin University, Changchun 130012, P.R. China.
Gu Y; College of Chemistry, Jilin University, Changchun 130012, P.R. China.
Lu N; College of Chemistry, Jilin University, Changchun 130012, P.R. China.
Xu H; College of Chemistry, Jilin University, Changchun 130012, P.R. China.
Yan X; College of Chemistry, Jilin University, Changchun 130012, P.R. China.
Song Y; College of Chemistry, Jilin University, Changchun 130012, P.R. China.
Xing Y; College of Chemistry, Jilin University, Changchun 130012, P.R. China.
Yu D; Jilin Provincial Academy of Traditional Chinese Medicine, Changchun 130021, P.R. China.
Zhang Z; College of Chemistry, Jilin University, Changchun 130012, P.R. China.
Lu P; State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, P.R. China.
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Źródło :
Analytical chemistry [Anal Chem] 2020 Dec 01; Vol. 92 (23), pp. 15297-15305. Date of Electronic Publication: 2020 Nov 13.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Density Functional Theory*
Electrochemistry/*methods
Acetaminophen/analysis ; Acetaminophen/blood ; Acetaminophen/chemistry ; Dopamine/analysis ; Dopamine/blood ; Dopamine/chemistry ; Electrochemistry/instrumentation ; Electrodes ; Humans ; Models, Molecular ; Molecular Conformation ; Oxidation-Reduction ; Polymerization
Czasopismo naukowe
Tytuł :
Effects of social distancing and isolation on epidemic spreading modeled via dynamical density functional theory.
Autorzy :
Te Vrugt M; Institut für Theoretische Physik, Center for Soft Nanoscience, Westfälische Wilhelms-Universität Münster, D-48149, Münster, Germany.
Bickmann J; Institut für Theoretische Physik, Center for Soft Nanoscience, Westfälische Wilhelms-Universität Münster, D-48149, Münster, Germany.
Wittkowski R; Institut für Theoretische Physik, Center for Soft Nanoscience, Westfälische Wilhelms-Universität Münster, D-48149, Münster, Germany. .
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Źródło :
Nature communications [Nat Commun] 2020 Nov 04; Vol. 11 (1), pp. 5576. Date of Electronic Publication: 2020 Nov 04.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Density Functional Theory*
Psychological Distance*
Social Isolation*
Coronavirus Infections/*epidemiology
Coronavirus Infections/*transmission
Pneumonia, Viral/*epidemiology
Pneumonia, Viral/*transmission
Betacoronavirus ; COVID-19 ; Coronavirus Infections/prevention & control ; Humans ; Models, Statistical ; Pandemics/prevention & control ; Pneumonia, Viral/prevention & control ; SARS-CoV-2 ; Spatio-Temporal Analysis
Czasopismo naukowe
Tytuł :
Interactions in saccharide/cation/water systems: Insights from density functional theory.
Autorzy :
Teychené J; TBI, Université de Toulouse, INSA, INRA, CNRS, Toulouse, France. Electronic address: .
Roux-de Balmann H; Université de Toulouse, INPT, UPS, Laboratoire de Génie Chimique, F 31062 Toulouse cedex 09, France; CNRS, Laboratoire de Génie Chimique, F 31062 Toulouse cedex 09, France.
Maron L; LPCNO, Université de Toulouse, INSA Toulouse, 135 Avenue de Rangueil, 31077 Toulouse Cedex, France.
Galier S; Université de Toulouse, INPT, UPS, Laboratoire de Génie Chimique, F 31062 Toulouse cedex 09, France; CNRS, Laboratoire de Génie Chimique, F 31062 Toulouse cedex 09, France.
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Źródło :
Food chemistry [Food Chem] 2020 Oct 15; Vol. 327, pp. 127054. Date of Electronic Publication: 2020 May 18.
Typ publikacji :
Journal Article
MeSH Terms :
Density Functional Theory*
Carbohydrates/*chemistry
Water/*chemistry
Cations/chemistry ; Glucose/chemistry ; Hydrophobic and Hydrophilic Interactions ; Metals/chemistry ; Sucrose/chemistry ; Thermodynamics ; Xylose/chemistry
Czasopismo naukowe
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
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 :
Experimental and DFT Study of Metal-Free Catalyst for Selective Oxidation of Biomass-Derived Molecule (HMF).
Autorzy :
Afroz K; Department of Chemical Engineering, Texas Tech University, Lubbock, Texas 79409, United States.
Ntambwe M; Department of Chemical Engineering, Texas Tech University, Lubbock, Texas 79409, United States.
Nuraje N; Department of Chemical and Materials Engineering, Nazarbayev University, Nur-Sultan 010000, Kazakhstan.
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Źródło :
Inorganic chemistry [Inorg Chem] 2020 Sep 21; Vol. 59 (18), pp. 13335-13342. Date of Electronic Publication: 2020 Aug 05.
Typ publikacji :
Journal Article
MeSH Terms :
Biomass*
Density Functional Theory*
Catalysis ; Chromatography, High Pressure Liquid ; Metals/chemistry ; Microscopy, Electron, Scanning ; Microscopy, Electron, Transmission ; Oxidation-Reduction ; X-Ray Diffraction
Czasopismo naukowe
Tytuł :
H hyperfine spectroscopy and DFT modeling unveil the demethylmenasemiquinone binding mode to E. coli nitrate reductase A (NarGHI).
Autorzy :
Seif Eddine M; Aix Marseille Univ, CNRS, BIP, Marseille, France.
Biaso F; Aix Marseille Univ, CNRS, BIP, Marseille, France.
Rendon J; Aix Marseille Univ, CNRS, BIP, Marseille, France.
Pilet E; Aix Marseille Univ, CNRS, BIP, Marseille, France.
Guigliarelli B; Aix Marseille Univ, CNRS, BIP, Marseille, France.
Magalon A; Aix Marseille Univ, CNRS, LCB, Marseille, France.
Grimaldi S; Aix Marseille Univ, CNRS, BIP, Marseille, France. Electronic address: .
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Źródło :
Biochimica et biophysica acta. Bioenergetics [Biochim Biophys Acta Bioenerg] 2020 Aug 01; Vol. 1861 (8), pp. 148203. Date of Electronic Publication: 2020 Apr 17.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Density Functional Theory*
Spectrum Analysis*
Escherichia coli/*enzymology
Nitrate Reductase/*metabolism
Quinones/*metabolism
Models, Molecular ; Nitrate Reductase/chemistry ; Protein Binding ; Protein Conformation
Czasopismo naukowe
Tytuł :
First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases.
Autorzy :
Jaiswal VK; Dipartimento di Chimica Industriale 'Toso Montanari', Università di Bologna, Viale del Risorgimento 4, I-40136 Bologna, Italy. .
Segarra-Martí J
Marazzi M
Zvereva E
Assfeld X
Monari A
Garavelli M
Rivalta I
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Źródło :
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2020 Jul 21; Vol. 22 (27), pp. 15496-15508. Date of Electronic Publication: 2020 Jun 30.
Typ publikacji :
Journal Article
MeSH Terms :
Density Functional Theory*
Adenine/*chemistry
Cytosine/*chemistry
Guanine/*chemistry
Thymine/*chemistry
Uracil/*chemistry
DNA/chemistry ; RNA/chemistry
Czasopismo naukowe
Tytuł :
Bilirubin analogues as model compounds for exciton coupling.
Autorzy :
Lyskov I; ARC Centre of Excellence in Exciton Science, Australia.
Anda A
Wong YX
Tilley AJ
Hall CR
Thia J
Russo SP
Wong WWH
Cole JH
Smith TA
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Źródło :
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2020 Jul 21; Vol. 22 (27), pp. 15567-15572. Date of Electronic Publication: 2020 Jul 02.
Typ publikacji :
Journal Article
MeSH Terms :
Density Functional Theory*
Antioxidants/*chemistry
Bilirubin/*chemistry
Antioxidants/chemical synthesis ; Bilirubin/analogs & derivatives ; Bilirubin/chemical synthesis ; Molecular Structure ; Static Electricity
Czasopismo naukowe
Tytuł :
Solid phase drug-drug pharmaceutical co-crystal formed between pyrazinamide and diflunisal: Structural characterization based on terahertz/Raman spectroscopy combining with DFT calculation.
Autorzy :
Wu X; School of Electrical Engineering, Zhejiang University of Water Resources and Electric Power, Hangzhou 310018, PR China; College of Mechanical and Electrical Engineering, China Jiliang University, Hangzhou 310018, PR China.
Wang Y; Centre for THz Research, China Jiliang University, Hangzhou City, Zhejiang Province 310018, PR China.
Xue J; Department of Chemistry, Zhejiang Sci-Tech University, Hangzhou City, Zhejiang Province 310018, PR China.
Liu J; Centre for THz Research, China Jiliang University, Hangzhou City, Zhejiang Province 310018, PR China.
Qin J; Centre for THz Research, China Jiliang University, Hangzhou City, Zhejiang Province 310018, PR China.
Hong Z; Centre for THz Research, China Jiliang University, Hangzhou City, Zhejiang Province 310018, PR China.
Du Y; Centre for THz Research, China Jiliang University, Hangzhou City, Zhejiang Province 310018, PR China. Electronic address: .
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Źródło :
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2020 Jun 15; Vol. 234, pp. 118265. Date of Electronic Publication: 2020 Mar 16.
Typ publikacji :
Journal Article
MeSH Terms :
Density Functional Theory*
Spectrum Analysis, Raman*
Terahertz Spectroscopy*
Diflunisal/*chemistry
Pyrazinamide/*chemistry
Crystallization ; Molecular Conformation ; Vibration
Czasopismo naukowe
Tytuł :
Structures and NMR spectra of short amylose-lipid complexes. Insight using molecular dynamics and DFT quantum chemical calculations.
Autorzy :
Schahl A; LPCNO, Université Fédérale De Toulouse Midi-Pyrénées, INSA-CNRS-UPS, 135 Avenue De Rangueil, 31077 Cedex 4 Toulouse, France; Institut De Pharmacologie Et De Biologie Structurale, UMR 5089, CNRS - Université De Toulouse, UPS BP 64182, 205 Route De Narbonne, 31077, Toulouse, Cedex 04, France.
Réat V; Institut De Pharmacologie Et De Biologie Structurale, UMR 5089, CNRS - Université De Toulouse, UPS BP 64182, 205 Route De Narbonne, 31077, Toulouse, Cedex 04, France.
Jolibois F; LPCNO, Université Fédérale De Toulouse Midi-Pyrénées, INSA-CNRS-UPS, 135 Avenue De Rangueil, 31077 Cedex 4 Toulouse, France. Electronic address: .
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Źródło :
Carbohydrate polymers [Carbohydr Polym] 2020 May 01; Vol. 235, pp. 115846. Date of Electronic Publication: 2020 Feb 01.
Typ publikacji :
Journal Article
MeSH Terms :
Density Functional Theory*
Molecular Dynamics Simulation*
Amylose/*chemistry
Lipids/*chemistry
Magnetic Resonance Spectroscopy ; Molecular Conformation ; Particle Size ; Surface Properties
Czasopismo naukowe
Tytuł :
First-Principles Study of Nitrogen Adsorption and Dissociation on PuH 2 (111) Surface.
Autorzy :
Wang C; Department of Radiochemistry, China Institute of Atomic Energy, Beijing 102413, China.
Zhang K; Department of Radiochemistry, China Institute of Atomic Energy, Beijing 102413, China.
Song P; Department of Radiochemistry, China Institute of Atomic Energy, Beijing 102413, China.
Hu X; Department of Radiochemistry, China Institute of Atomic Energy, Beijing 102413, China.
Mu J; School of Chemistry and Chemical Engineering, Shandong University of Technology, Zibo 255000, China.
Miao Z; School of Chemistry and Chemical Engineering, Shandong University of Technology, Zibo 255000, China.
Zhou J; School of Chemistry and Chemical Engineering, Shandong University of Technology, Zibo 255000, China.
He H; Department of Radiochemistry, China Institute of Atomic Energy, Beijing 102413, China.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2020 Apr 19; Vol. 25 (8). Date of Electronic Publication: 2020 Apr 19.
Typ publikacji :
Journal Article
MeSH Terms :
Density Functional Theory*
Nitrogen/*chemistry
Plutonium/*chemistry
Adsorption ; Hydrogen/chemistry ; Nuclear Energy ; Static Electricity
Czasopismo naukowe
Tytuł :
Equilibrium Bond Lengths from Orbital-Free Density Functional Theory.
Autorzy :
Finzel K; Faculty of Chemistry and Food Chemistry, Technische Universität Dresden, Bergstraße 66c, 01069 Dresden, Germany.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2020 Apr 13; Vol. 25 (8). Date of Electronic Publication: 2020 Apr 13.
Typ publikacji :
Journal Article
MeSH Terms :
Computer Simulation*
Density Functional Theory*
Quantum Theory*
Algorithms ; Carbon Monoxide/chemistry ; Electrons ; Models, Chemical ; Nitrogen/chemistry ; Oxygen/chemistry
Czasopismo naukowe
Tytuł :
Dynamic mechanism of halide salts on the phase transition of protein models, poly(N-isopropylacrylamide) and poly(N,N-diethylacrylamide).
Autorzy :
Yan X; State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, National Center for Magnetic Resonance in Wuhan, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, P. R. China. .
Chu Y
Liu B
Ru G
Di Y
Feng J
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Źródło :
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2020 Jun 14; Vol. 22 (22), pp. 12644-12650. Date of Electronic Publication: 2020 May 27.
Typ publikacji :
Journal Article
MeSH Terms :
Density Functional Theory*
Acrylamides/*chemistry
Acrylic Resins/*chemistry
Polymers/*chemistry
Proteins/*chemistry
Bromides/chemistry ; Dynamic Light Scattering ; Models, Molecular ; Sodium Chloride/chemistry ; Sodium Compounds/chemistry ; Sodium Iodide/chemistry ; Temperature
Czasopismo naukowe
Tytuł :
Selective Adsorption of Pb(II) on an Annealed Hematite (1102) Surface: Evidence from Crystal Truncation Rod X-ray Diffraction and Density Functional Theory.
Autorzy :
Qiu C; Department of Chemistry and Biochemistry, University of Alaska Fairbanks, Fairbanks, Alaska 99775, United States.
Chen W; Department of Physics and School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 01451, United States.
Schmidt M; Helmholtz-Zentrum Dresden-Rossendorf, Institute of Resource Ecology, Dresden 01328, Germany.
Majs F; Department of Chemistry and Biochemistry, University of Alaska Fairbanks, Fairbanks, Alaska 99775, United States.
Douglas TA; U.S. Army Cold Regions Research and Engineering Laboratory, Fort Wainwright, Alaska 99703, United States.
Trainor TP; Department of Chemistry and Biochemistry, University of Alaska Fairbanks, Fairbanks, Alaska 99775, United States.
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Źródło :
Environmental science & technology [Environ Sci Technol] 2020 Jun 02; Vol. 54 (11), pp. 6651-6660. Date of Electronic Publication: 2020 May 20.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S.
MeSH Terms :
Density Functional Theory*
Lead*
Adsorption ; Ferric Compounds ; X-Ray Diffraction
Czasopismo naukowe
Tytuł :
Synthesis, Spectroscopy, Electrochemistry and DFT of Electron-Rich Ferrocenylsubphthalocyanines.
Autorzy :
Swarts PJ; Department of Chemistry, University of the Free State, Bloemfontein 9300, South Africa.
Conradie J; Department of Chemistry, University of the Free State, Bloemfontein 9300, South Africa.; Department of Chemistry, UiT-The Arctic University of Norway, N-9037 Tromsø, Norway.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2020 Jun 01; Vol. 25 (11). Date of Electronic Publication: 2020 Jun 01.
Typ publikacji :
Journal Article
MeSH Terms :
Density Functional Theory*
Oxidation-Reduction*
Carboxylic Acids/*chemistry
Chemistry, Pharmaceutical/*methods
Electrochemistry/*methods
Ferrous Compounds/*chemistry
Metallocenes/*chemistry
Cations ; Electrons ; Iron/chemistry ; Ligands ; Magnetic Resonance Spectroscopy ; Mesylates/chemistry ; Models, Molecular ; Molecular Structure ; Oxygen/chemistry ; Silver/chemistry ; Solvents/chemistry ; Spectrophotometry, Ultraviolet
Czasopismo naukowe
Tytuł :
Combining Graphics Processing Units, Simplified Time-Dependent Density Functional Theory, and Finite-Difference Couplings to Accelerate Nonadiabatic Molecular Dynamics.
Autorzy :
Peters LDM; Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU), Butenandtstr. 7, D-81377 München, Germany.
Kussmann J; Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU), Butenandtstr. 7, D-81377 München, Germany.
Ochsenfeld C; Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU), Butenandtstr. 7, D-81377 München, Germany.; Max Planck Institute for Solid State Research, Heisenbergstr. 1, D-70569 Stuttgart, Germany.
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Źródło :
The journal of physical chemistry letters [J Phys Chem Lett] 2020 May 21; Vol. 11 (10), pp. 3955-3961. Date of Electronic Publication: 2020 May 06.
Typ publikacji :
Journal Article
MeSH Terms :
Algorithms*
Density Functional Theory*
Molecular Dynamics Simulation*
Time Factors
Czasopismo naukowe
Tytuł :
Distinct Interaction of Lytic Polysaccharide Monooxygenase with Cellulose Revealed by Computational and Biochemical Studies.
Autorzy :
Zhou H; Liaoning Provincial Key Laboratory of Carbohydrates, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.; University of Chinese Academy of Sciences, Beijing 100049, China.
Zhang Y; State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.
Li T; Liaoning Provincial Key Laboratory of Carbohydrates, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.
Tan H; Liaoning Provincial Key Laboratory of Carbohydrates, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.
Li G; State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.
Yin H; Liaoning Provincial Key Laboratory of Carbohydrates, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.
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Źródło :
The journal of physical chemistry letters [J Phys Chem Lett] 2020 May 21; Vol. 11 (10), pp. 3987-3992. Date of Electronic Publication: 2020 May 06.
Typ publikacji :
Journal Article
MeSH Terms :
Density Functional Theory*
Cellulose/*chemistry
Mixed Function Oxygenases/*chemistry
Polysaccharides/*chemistry
Cellulose/metabolism ; Hydrogen Peroxide/chemistry ; Hydrogen Peroxide/metabolism ; Mixed Function Oxygenases/metabolism ; Models, Molecular ; Polysaccharides/metabolism
Czasopismo naukowe

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