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Search results for: ATOMIC AND MOLECULAR PHYSICS
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Adiabatic potential energy curves of the KRb molecule
Open Research DataAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states have been calculated for the KRb molecule. Presented APECs correlate with 11 atomic asymptotes, starting from ground K(4s)+Rb(5s) atomic limit and ending on double-excited K(4p)+Rb(5p) atomic limit. All results of the presented...
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Born-Oppenheimer potential energy curves of the NaK molecule
Open Research DataAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Pi, and Delta electronic states have been calculated for the NaK molecule. All results of the presented molecular states have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Molecular geometry of hexachlorobenzene
Open Research DataPresented data shows molecular geometry of the ground singlet state of hexachlorobenzene and hexachlorobenzene with potassium atom in 10 angstrom distance. The geometry was obtained via MP2 and CCSD calculations using balanced polarized triple-zeta def2-TZVP basis set. Geometry is provided in the XYZ file format.
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Molecular geometry of phenylboronic acid
Open Research DataData presents molecular geometry of the ground singlet state of phenylboronic acid. The geometry was obtained via DFT calculations using Becke–Lee–Yang–Parr density functional (B3LYP) with the balanced polarized triple-zeta def2-TZVP basis set. Geometry is provided in the XYZ file format.
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Open Research DataThe developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic...
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Transition dipole moment functions of the KRb molecule
Open Research DataElectronic transition dipole moment functions (TDMF) have been calculated for the singlet (s) and triplet (t) Sigma+ (S+), Pi (P), and Delta (D) electronic states of the KRb molecule. TDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. All results of the transition dipole moments...
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Permanent dipole moment functions of the KRb molecule
Open Research DataElectronic permanent dipole moment functions (PDMF) have been calculated for the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states of the KRb molecule. PDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. All results of the permanent dipole moments have been...
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Measurement spectrum obtained with the use of ZnO coated (100 nm) microsphere-based fiber-optic sensor - 200 Celsius degrees
Open Research DataApplication of a microsphere-based fiber-optic sensor with 100 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Measurement spectrum obtained with the use of ZnO coated (100 nm) microsphere-based fiber-optic sensor - 100 Celsius degrees
Open Research DataApplication of a microsphere-based fiber-optic sensor with 100 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Measurement spectrum obtained with the use of ZnO coated (100 nm) microsphere-based fiber-optic sensor - 300 Celsius degrees
Open Research DataApplication of a microsphere-based fiber-optic sensor with 100 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Full CI ground state potential energy curves and one-electron relativistic corrections for hydrogen molecule in various basis sets
Open Research DataThis dataset consists of Full CI ground state Born-Oppenheimer potential energy curves and one-electron relativistic corrections for hydrogen dimer. Nonrelativistic energies, as well as one electron relativistic corrections (treated perturbatively with help of the Cowan-Griffin Hamiltonian) are presented for internuclear distances between 0.8 and 10...
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Electronic transition dipole moment functions of the first singlet Delta gerade and first triplet Delta ungerade states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Delta gerade (1sDg) and first triplet Delta ungerade (1tDu) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs have been obtained...
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Electronic transition dipole moment functions of the second triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the second triplet Sigma ungerade plus (2tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the second singlet Sigma ungerade plus and second triplet Sigma gerade plus states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the second singlet Sigma ungerade plus (2sSu+) and second triplet Sigma gerade plus (2tSg+) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs...
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Electronic transition dipole moment functions of the third singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the third singlet Sigma gerade plus (3sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the first singlet Sigma ungerade plus and first triplet Sigma gerade plus states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Sigma ungerade plus (1sSu+) and first triplet Sigma gerade plus (1tSg+) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs...
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Electronic transition dipole moment functions of the third triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the third triplet Sigma ungerade plus (3tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the fourth triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the fourth triplet Sigma ungerade plus (4tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the fourth singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the fourth singlet Sigma gerade plus (4sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the first singlet Pi gerade and first triplet Pi gerade states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Pi gerade (1sPg) and first triplet Pi gerade (1tPg) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs have been obtained...
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Electronic transition dipole moment functions of the second singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the second singlet Sigma gerade plus (2sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the fifth singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the fifth singlet Sigma gerade plus (5sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the third singlet Sigma ungerade plus and third triplet Sigma gerade plus states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the third singlet Sigma ungerade plus (3sSu+) and third triplet Sigma gerade plus (3tSg+) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs...
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Electronic transition dipole moment functions of the second singlet Pi gerade and second triplet Pi gerade states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the second singlet Pi gerade (2sPg) and second triplet Pi gerade (2tPg) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs have been obtained...
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Electronic transition dipole moment functions of the fifth triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the fifth triplet Sigma ungerade plus (5tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the first singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Sigma gerade plus (1sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the first triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first triplet Sigma ungerade plus (1tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Measurement spectrum obtained with the use of ZnO coated microsphere-based fiber-optic sensor - 140 Celsius degrees
Open Research DataApplication of a microsphere-based fiber-optic sensor with 200 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Measurement spectrum obtained with the use of ZnO coated microsphere-based fiber-optic sensor - 160 Celsius degrees
Open Research DataApplication of a microsphere-based fiber-optic sensor with 200 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Measurement spectrum obtained with the use of ZnO coated microsphere-based fiber-optic sensor - 180 Celsius degrees
Open Research DataApplication of a microsphere-based fiber-optic sensor with 200 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Measurement spectrum obtained with the use of ZnO coated microsphere-based fiber-optic sensor - 220 Celsius degrees
Open Research DataApplication of a microsphere-based fiber-optic sensor with 200 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Measurement spectrum obtained with the use of ZnO coated microsphere-based fiber-optic sensor - 200 Celsius degrees
Open Research DataApplication of a microsphere-based fiber-optic sensor with 200 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Measurement spectrum obtained with the use of ZnO coated microsphere-based fiber-0optic sensor - 250 Celsius degrees
Open Research DataApplication of a microsphere-based fiber-optic sensor with 200 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Measurement spectrum obtained with the use of ZnO coated microsphere-based fiber-optic sensor - 210 Celsius degrees
Open Research DataApplication of a microsphere-based fiber-optic sensor with 200 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Measurement spectrum obtained with the use of ZnO coated microsphere-based fiber-optic sensor - 300 Celsius degrees
Open Research DataApplication of a microsphere-based fiber-optic sensor with 200 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Measurement spectrum obtained with the use of ZnO coated microsphere-based fiber-optic sensor - 270 Celsius degrees
Open Research DataApplication of a microsphere-based fiber-optic sensor with 200 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Measurement spectrum obtained with the use of ZnO coated microsphere-based fiber-optic sensor - 190 Celsius degrees
Open Research DataApplication of a microsphere-based fiber-optic sensor with 200 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Measurement spectrum obtained with the use of ZnO coated microsphere-based fiber-optic sensor - 260 Celsius degrees
Open Research DataApplication of a microsphere-based fiber-optic sensor with 200 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Measurement spectrum obtained with the use of ZnO coated microsphere-based fiber-optic sensor - 290 Celsius degrees
Open Research DataApplication of a microsphere-based fiber-optic sensor with 200 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Measurement spectrum obtained with the use of ZnO coated microsphere-based fiber-optic sensor - 170 Celsius degrees
Open Research DataApplication of a microsphere-based fiber-optic sensor with 200 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Measurement spectrum obtained with the use of ZnO coated microsphere-based fiber-optic sensor - 280 Celsius degrees
Open Research DataApplication of a microsphere-based fiber-optic sensor with 200 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Measurement spectrum obtained with the use of ZnO coated microsphere-based fiber-optic sensor - 150 Celsius degrees
Open Research DataApplication of a microsphere-based fiber-optic sensor with 200 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Measurement spectrum obtained with the use of ZnO coated microsphere-based fiber-optic sensor - 230 Celsius degrees
Open Research DataApplication of a microsphere-based fiber-optic sensor with 200 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Measurement spectrum obtained with the use of ZnO coated microsphere-based fiber-optic sensor - 240 Celsius degrees
Open Research DataApplication of a microsphere-based fiber-optic sensor with 200 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Measurement spectrum obtained with the use of ZnO coated microsphere-based fiber-optic sensor - 220 Celsius degrees
Open Research DataApplication of a microsphere-based fiber-optic sensor with 200 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Identification and cloning of C. albicans SC5314 genes encoding L-methionine biosynthetic pathway enzymes.
Open Research DataEnzymes of fungal L-methionine biosynthetic pathway: homoserine O-acetyltransferase (Met2p), O-acetylhomoserine sulfhydrylase (Met15p) and cystathionine-γ-synthase (Str2p) could be exploited as molecular targets for antifungal chemotherapy. The goal of the study was to identify and clone genes encoding mentioned above enzymes. MET2, MET15 and STR2 genes...
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Study of the influence of the presence of Dr fimbriae on the adherence of cells of the recombinant Escherichia coli strain: AAEC191A/pACYCpBAD to polystyrene in a dynamic system
Open Research DataThe attachment of bacteria begins the process of surface colonization, called biofilm development, characterized by a number of physicochemical and molecular interactions. Adherence to inert surfaces typically involves nonspecific interactions, whereas adherence to biological surfaces is associated with specific ligand-receptor interactions. In this...
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Study of the influence of the presence of Dr fimbriae on the adherence of cells of the recombinant Escherichia coli strain: AAEC191A/pACYCpBAD to glass in a dynamic system
Open Research DataThe attachment of bacteria begins the process of surface colonization, called biofilm development, characterized by a number of physicochemical and molecular interactions. Adherence to inert surfaces typically involves nonspecific interactions, whereas adherence to biological surfaces is associated with specific ligand-receptor interactions. In this...
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Study of the influence of the presence of Dr fimbriae on the adherence of cells of the recombinant Escherichia coli strain: BL21(DE3)/pCC90 to polystyrene in a dynamic system
Open Research DataThe attachment of bacteria begins the process of surface colonization, called biofilm development, characterized by a number of physicochemical and molecular interactions. Adherence to inert surfaces typically involves nonspecific interactions, whereas adherence to biological surfaces is associated with specific ligand-receptor interactions. In this...
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Study of the influence of the presence of Dr fimbriae on the adherence of cells of the recombinant Escherichia coli strain: BL21(DE3)/pACYCpBAD to glass in a dynamic system
Open Research DataThe attachment of bacteria begins the process of surface colonization, called biofilm development, characterized by a number of physicochemical and molecular interactions. Adherence to inert surfaces typically involves nonspecific interactions, whereas adherence to biological surfaces is associated with specific ligand-receptor interactions. In this...