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Wyszukujesz frazę ""Quantum Theory"" wg kryterium: Temat


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Tytuł :
Finding the direct energy-structure correlations in intramolecular aromaticity assisted hydrogen bonding (AAHB).
Autorzy :
Lozynski M; Faculty of Chemical Technology, Poznan University of Technology, Berdychowo 4, 60-965, Poznan, Poland.
Rusinska-Roszak D; Faculty of Chemical Technology, Poznan University of Technology, Berdychowo 4, 60-965, Poznan, Poland. Electronic address: .
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Źródło :
Journal of molecular graphics & modelling [J Mol Graph Model] 2021 Jun; Vol. 105, pp. 107884. Date of Electronic Publication: 2021 Mar 03.
Typ publikacji :
Journal Article
MeSH Terms :
Quantum Theory*
Hydrogen Bonding
Czasopismo naukowe
Tytuł :
A computational study of N 2 adsorption on aromatic metal Mg 16 M;(M=Be, Mg, and Ca) nanoclusters.
Autorzy :
Dehghan MR; Department of Chemistry, Firoozabad Branch, Islamic Azad University, Firoozabad, Iran.
Ahmadi S; Department of Chemistry, Firoozabad Branch, Islamic Azad University, Firoozabad, Iran. Electronic address: .
Mosapour Kotena Z; Department of Chemistry, University of Malaya, Kuala Lumpur, Malaysia.
Niakousari M; Department of Food Science and Technology, School of Agriculture, Shiraz University, Shiraz, Iran.
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Źródło :
Journal of molecular graphics & modelling [J Mol Graph Model] 2021 Jun; Vol. 105, pp. 107862. Date of Electronic Publication: 2021 Feb 05.
Typ publikacji :
Journal Article
MeSH Terms :
Metals*
Quantum Theory*
Adsorption ; Thermodynamics
Czasopismo naukowe
Tytuł :
Exploring the Minimum-Energy Pathways and Free-Energy Profiles of Enzymatic Reactions with QM/MM Calculations.
Autorzy :
Yagi K; Theoretical Molecular Science Laboratory, RIKEN Cluster for Pioneering Research, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan.
Ito S; Theoretical Molecular Science Laboratory, RIKEN Cluster for Pioneering Research, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan.
Sugita Y; Theoretical Molecular Science Laboratory, RIKEN Cluster for Pioneering Research, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan.; Computational Biophysics Research Team, RIKEN Center for Computational Science, 7-1-26 minatojima-Minamimachi, Chuo-ku, Kobe, Hyogo 650-0047, Japan.; Laboratory for Biomolecular Function Simulation, RIKEN Center for Biosystems Dynamics Research, 1-6-5 minatojima-Minamimachi, Chuo-ku, Kobe, Hyogo 650-0047, Japan.
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Źródło :
The journal of physical chemistry. B [J Phys Chem B] 2021 May 13; Vol. 125 (18), pp. 4701-4713. Date of Electronic Publication: 2021 Apr 29.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Molecular Dynamics Simulation*
Quantum Theory*
Enzymes/*chemistry
Molecular Conformation ; Protons ; Triose-Phosphate Isomerase
Czasopismo naukowe
Tytuł :
Prediction Models on p K and Base-Catalyzed Hydrolysis Kinetics of Parabens: Experimental and Quantum Chemical Studies.a and Base-Catalyzed Hydrolysis Kinetics of Parabens: Experimental and Quantum Chemical Studies.
Autorzy :
Xu T; Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education), Dalian Key Laboratory on Chemicals Risk Control and Pollution Prevention Technology, School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China.
Chen J; Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education), Dalian Key Laboratory on Chemicals Risk Control and Pollution Prevention Technology, School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China.
Chen X; Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education), Dalian Key Laboratory on Chemicals Risk Control and Pollution Prevention Technology, School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China.
Xie H; Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education), Dalian Key Laboratory on Chemicals Risk Control and Pollution Prevention Technology, School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China.
Wang Z; Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education), Dalian Key Laboratory on Chemicals Risk Control and Pollution Prevention Technology, School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China.
Xia D; Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education), Dalian Key Laboratory on Chemicals Risk Control and Pollution Prevention Technology, School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China.
Tang W; Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education), Dalian Key Laboratory on Chemicals Risk Control and Pollution Prevention Technology, School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China.
Xie HB; Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education), Dalian Key Laboratory on Chemicals Risk Control and Pollution Prevention Technology, School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China.
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Źródło :
Environmental science & technology [Environ Sci Technol] 2021 May 04; Vol. 55 (9), pp. 6022-6031. Date of Electronic Publication: 2021 Feb 10.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Parabens*
Quantum Theory*
Catalysis ; Hydrogen-Ion Concentration ; Hydrolysis ; Kinetics
Czasopismo naukowe
Tytuł :
Assessment of O-H⋯O and O-H⋯S intramolecular hydrogen bond energies in some substituted pyrimidines using quantum chemistry methods.
Autorzy :
Karimi P; Department of Chemistry, Faculty of Science, University of Zabol, P.O. Box 98615-538, Zabol, Iran. Electronic address: .
Sanchooli M; Department of Chemistry, Faculty of Science, University of Zabol, P.O. Box 98615-538, Zabol, Iran.
Kiyanee-Ghaleno M; Department of Chemistry, Faculty of Science, University of Zabol, P.O. Box 98615-538, Zabol, Iran.
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Źródło :
Journal of molecular graphics & modelling [J Mol Graph Model] 2021 May; Vol. 104, pp. 107847. Date of Electronic Publication: 2021 Jan 25.
Typ publikacji :
Journal Article
MeSH Terms :
Pyrimidines*
Quantum Theory*
Hydrogen Bonding
Czasopismo naukowe
Tytuł :
A Review on Combination of Ab Initio Molecular Dynamics and NMR Parameters Calculations.
Autorzy :
Mazurek AH; Department of Physical Chemistry, Chair and Department of Physical Pharmacy and Bioanalysis, Faculty of Pharmacy, Doctoral School, Medical University of Warsaw, Banacha 1 Str., 02-093 Warsaw, Poland.
Szeleszczuk Ł; Department of Physical Chemistry, Chair and Department of Physical Pharmacy and Bioanalysis, Faculty of Pharmacy, Medical University of Warsaw, Banacha 1 Str., 02-093 Warsaw, Poland.
Pisklak DM; Department of Physical Chemistry, Chair and Department of Physical Pharmacy and Bioanalysis, Faculty of Pharmacy, Medical University of Warsaw, Banacha 1 Str., 02-093 Warsaw, Poland.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2021 Apr 22; Vol. 22 (9). Date of Electronic Publication: 2021 Apr 22.
Typ publikacji :
Journal Article; Review
MeSH Terms :
Molecular Dynamics Simulation*
Quantum Theory*
Magnetic Resonance Imaging/*methods
Magnetic Resonance Spectroscopy/*methods
Animals ; Humans ; Time Factors
Czasopismo naukowe
Tytuł :
Variable temperature FTIR spectra of polycrystalline purine nucleobases and estimating strengths of individual hydrogen bonds.
Autorzy :
Rozenberg M; The Hebrew University of Jerusalem, Department of Inorganic and Analytical Chemistry, Jerusalem, Givat Ram 91904, Israel. Electronic address: .
Fausto R; University of Coimbra, CQC, Department of Chemistry, 3004-535 Coimbra, Portugal. Electronic address: .
Reva I; University of Coimbra, CQC, Department of Chemistry, 3004-535 Coimbra, Portugal; University of Coimbra, CIEPQPF, Department of Chemical Engineering, 3030-790 Coimbra, Portugal. Electronic address: .
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Źródło :
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2021 Apr 15; Vol. 251, pp. 119323. Date of Electronic Publication: 2020 Dec 15.
Typ publikacji :
Journal Article
MeSH Terms :
Quantum Theory*
Hydrogen Bonding ; Spectroscopy, Fourier Transform Infrared ; Temperature ; Thermodynamics
Czasopismo naukowe
Tytuł :
Insights into Photosynthetic Energy Transfer Gained from Free-Energy Structure: Coherent Transport, Incoherent Hopping, and Vibrational Assistance Revisited.
Autorzy :
Ishizaki A; Institute for Molecular Science, National Institutes of Natural Sciences, Okazaki 444-8585, Japan.; School of Physical Sciences, Graduate University for Advanced Studies, Okazaki 444-8585, Japan.
Fleming GR; Department of Chemistry, University of California, Berkeley, California 94720, United States.; Molecular Biophysics and Integrated Bioimaging Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.; Kavli Energy NanoSciences Institute at Berkeley, Berkeley, California 94720, United States.
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Źródło :
The journal of physical chemistry. B [J Phys Chem B] 2021 Apr 08; Vol. 125 (13), pp. 3286-3295. Date of Electronic Publication: 2021 Mar 16.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S.
MeSH Terms :
Light-Harvesting Protein Complexes*/metabolism
Quantum Theory*
Energy Transfer ; Photosynthesis ; Vibration
Czasopismo naukowe
Tytuł :
Creating and concentrating quantum resource states in noisy environments using a quantum neural network.
Autorzy :
Krisnanda T; School of Physical and Mathematical Sciences, Nanyang Technological University, 637371 Singapore, Singapore. Electronic address: .
Ghosh S; School of Physical and Mathematical Sciences, Nanyang Technological University, 637371 Singapore, Singapore.
Paterek T; Institute of Theoretical Physics and Astrophysics, Faculty of Mathematics, Physics and Informatics, University of Gdańsk, 80-308 Gdańsk, Poland.
Liew TCH; School of Physical and Mathematical Sciences, Nanyang Technological University, 637371 Singapore, Singapore; MajuLab, International Joint Research Unit UMI 3654, CNRS, Université Côte d'Azur, Sorbonne Université, National University of Singapore, Nanyang Technological University, Singapore. Electronic address: .
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Źródło :
Neural networks : the official journal of the International Neural Network Society [Neural Netw] 2021 Apr; Vol. 136, pp. 141-151. Date of Electronic Publication: 2021 Jan 12.
Typ publikacji :
Journal Article
MeSH Terms :
Machine Learning*/trends
Neural Networks, Computer*
Quantum Theory*
Czasopismo naukowe
Tytuł :
Mechanisms of Proteolytic Enzymes and Their Inhibition in QM/MM Studies.
Autorzy :
Elsässer B; Structural Biology Group, Department of Biosciences, University of Salzburg, Billrothstrasse 11, 5020 Salzburg, Austria.
Goettig P; Structural Biology Group, Department of Biosciences, University of Salzburg, Billrothstrasse 11, 5020 Salzburg, Austria.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2021 Mar 22; Vol. 22 (6). Date of Electronic Publication: 2021 Mar 22.
Typ publikacji :
Journal Article; Review
MeSH Terms :
Molecular Dynamics Simulation*
Quantum Theory*
Peptide Hydrolases/*chemistry
Protease Inhibitors/*chemistry
Algorithms ; Cysteine Proteases/chemistry ; Cysteine Proteases/metabolism ; Metalloproteases/metabolism ; Molecular Structure ; Peptide Hydrolases/metabolism ; Protease Inhibitors/pharmacology ; Protein Conformation ; Serine Proteases/chemistry ; Serine Proteases/metabolism ; Thermodynamics
Czasopismo naukowe
Tytuł :
Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space Sampling.
Autorzy :
Boz E; Max Planck Institute for Dynamics of Complex Technical Systems, Molecular Simulations and Design Group, 39106 Magdeburg, Germany.
Stein M; Max Planck Institute for Dynamics of Complex Technical Systems, Molecular Simulations and Design Group, 39106 Magdeburg, Germany.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2021 Mar 17; Vol. 22 (6). Date of Electronic Publication: 2021 Mar 17.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Conformation*
Quantum Theory*
Bridged-Ring Compounds/*chemistry
Imidazoles/*chemistry
Ligands ; Pharmaceutical Preparations/chemistry ; Protons ; Thermodynamics
Czasopismo naukowe
Tytuł :
Influence of the Environment on Shaping the Absorption of Monomeric Infrared Fluorescent Proteins.
Autorzy :
Rathnachalam S; Theoretical Chemistry Group, Zernike Institute for Advanced Materials, University of Groningen, Groningen 9747AG, The Netherlands.
Menger MFSJ; Theoretical Chemistry Group, Zernike Institute for Advanced Materials, University of Groningen, Groningen 9747AG, The Netherlands.
Faraji S; Theoretical Chemistry Group, Zernike Institute for Advanced Materials, University of Groningen, Groningen 9747AG, The Netherlands.
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Źródło :
The journal of physical chemistry. B [J Phys Chem B] 2021 Mar 11; Vol. 125 (9), pp. 2231-2240. Date of Electronic Publication: 2021 Feb 24.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Molecular Dynamics Simulation*
Quantum Theory*
Green Fluorescent Proteins ; Hydrogen Bonding ; Luminescent Proteins ; Macromolecular Substances
Czasopismo naukowe
Tytuł :
Cubane and cubanoid: Structural, optoelectronic and thermodynamic properties from DFT and TD-DFT method.
Autorzy :
Barbosa LS; Instituto de Física - Universidade de Brasília - UnB, Campus Universitário Darcy Ribeiro - Asa Norte, 70919-970, Brasília, DF, Brazil. Electronic address: .
Moreira E; Departamento de Física, Centro de Ciências Tecnológicas, Universidade Estadual do Maranhão, Cidade Universitária Paulo VI, 65055-310, São Luís, MA, Brazil.
Lopes AR; Instituto de Química - Universidade de Brasília - UnB, Campus Universitário Darcy Ribeiro - Asa Norte, 70919-970, Brasília, DF, Brazil.
Fonseca ALA; Instituto de Física - Universidade de Brasília - UnB, Campus Universitário Darcy Ribeiro - Asa Norte, 70919-970, Brasília, DF, Brazil.
Azevedo DL; Instituto de Física - Universidade de Brasília - UnB, Campus Universitário Darcy Ribeiro - Asa Norte, 70919-970, Brasília, DF, Brazil; Faculdade UnB Planaltina, Universidade de Brasília, CEP 73345-010, Brasília, DF, Brazil.
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Źródło :
Journal of molecular graphics & modelling [J Mol Graph Model] 2021 Mar; Vol. 103, pp. 107820. Date of Electronic Publication: 2020 Dec 18.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Quantum Theory*
Vibration*
Density Functional Theory ; Models, Molecular ; Spectroscopy, Fourier Transform Infrared ; Thermodynamics
Czasopismo naukowe
Tytuł :
Conformation and Quantum-Interference-Enhanced Thermoelectric Properties of Diphenyl Diketopyrrolopyrrole Derivatives.
Autorzy :
Almughathawi R; Physics Department, Lancaster University, LA1 4YB Lancaster, United Kingdom.
Hou S; Physics Department, Lancaster University, LA1 4YB Lancaster, United Kingdom.
Wu Q; Physics Department, Lancaster University, LA1 4YB Lancaster, United Kingdom.
Liu Z; Beijing National Laboratory for Molecular Sciences, CAS Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
Hong W; State Key Laboratory of Physical Chemistry of Solid Surfaces, iChEM, NEL, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.
Lambert C; Physics Department, Lancaster University, LA1 4YB Lancaster, United Kingdom.
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Źródło :
ACS sensors [ACS Sens] 2021 Feb 26; Vol. 6 (2), pp. 470-476. Date of Electronic Publication: 2020 Dec 31.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Quantum Theory*
Biphenyl Compounds ; Electric Conductivity ; Ketones ; Molecular Conformation ; Pyrroles
Czasopismo naukowe
Tytuł :
Solution-Processed OLEDs Based on Thermally Activated Delayed Fluorescence Copper(I) Complexes with Intraligand Charge-Transfer Excited State.
Autorzy :
Teng T; College of Materials Science and Engineering, Shenzhen University, Shenzhen 518055, China.; College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen 518060, China.
Xiong J; College of Materials Science and Engineering, Shenzhen University, Shenzhen 518055, China.
Cheng G; State Key Laboratory of Synthetic Chemistry, HKU-CAS Joint Laboratory on New Materials, Department of Chemistry, The University of Hong Kong, Pokfulam Road, Hong Kong, China.
Zhou C; College of Materials Science and Engineering, Shenzhen University, Shenzhen 518055, China.; College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen 518060, China.
Lv X; College of Materials Science and Engineering, Shenzhen University, Shenzhen 518055, China.; College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen 518060, China.
Li K; College of Materials Science and Engineering, Shenzhen University, Shenzhen 518055, China.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Feb 20; Vol. 26 (4). Date of Electronic Publication: 2021 Feb 20.
Typ publikacji :
Journal Article
MeSH Terms :
Quantum Theory*
Temperature*
Coordination Complexes/*chemistry
Copper/*chemistry
Fluorescent Dyes/*chemistry
Ligands ; Molecular Structure ; Solutions
Czasopismo naukowe
Tytuł :
Complexes of Formaldehyde and α-Dicarbonyls with Hydroxylamine: FTIR Matrix Isolation and Theoretical Study.
Autorzy :
Golec B; Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 01-224 Warsaw, Poland.
Sałdyka M; Faculty of Chemistry, University of Wrocław, F. Joliot-Curie 14, 50-383 Wrocław, Poland.
Mielke Z; Faculty of Chemistry, University of Wrocław, F. Joliot-Curie 14, 50-383 Wrocław, Poland.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Feb 20; Vol. 26 (4). Date of Electronic Publication: 2021 Feb 20.
Typ publikacji :
Journal Article
MeSH Terms :
Quantum Theory*
Formaldehyde/*chemistry
Glyoxal/*chemistry
Hydroxylamine/*chemistry
Glyoxal/analogs & derivatives ; Spectroscopy, Fourier Transform Infrared
Czasopismo naukowe
Tytuł :
Quantum Chemical Simulation of the Q y Absorption Spectrum of Zn Chlorin Aggregates for Artificial Photosynthesis.
Autorzy :
Wang Z; Institute of Modern Physics, Northwest University, and Shaanxi Key Laboratory for Theoretical Physics Frontiers, Xi'an 710127, China.
Suo B; Institute of Modern Physics, Northwest University, and Shaanxi Key Laboratory for Theoretical Physics Frontiers, Xi'an 710127, China.
Yin S; Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi'an 710062, China.
Zou W; Institute of Modern Physics, Northwest University, and Shaanxi Key Laboratory for Theoretical Physics Frontiers, Xi'an 710127, China.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Feb 19; Vol. 26 (4). Date of Electronic Publication: 2021 Feb 19.
Typ publikacji :
Journal Article
MeSH Terms :
Computer Simulation*
Photosynthesis*
Quantum Theory*
Porphyrins/*chemistry
Zinc/*chemistry
Models, Molecular ; Molecular Conformation ; Thermodynamics
Czasopismo naukowe

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