j-coupling using method

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  • A Simple, Systmatic Method for Determining J levels for

    2013-6-7u2002·u2002A Simple, Systematic Method for Determining J Levels for jj Coupling Ensign Steven J. Gauerke, USN, and Mark L. Campbell United States Naval Academy, Annapolis, MD 21402-5026 The accurate description of atomic structure relies heav- ily on the coupling of angular momenta in the valence elec- trons of the atom.

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  • Estimation of J magnetic coupling - Vaspwiki

    2021-6-2u2002·u2002Description: Estimation of the J magnetic exchange coupling using the GGA+U method. Switching off the symmetry (ISYM = 0) is often necessary to generate different magnetic configurations.Exercise : Study the change of the 180° superexchange coupling J 2 between the next nearest neighbors (d Ni-Ni = 4.17 A) by varying the U eff value. The following equation J 2 = (E FM - E …

    Get Price
  • Journal clustering using a bibliographic coupling method ...

    1977-1-1u2002·u2002The classification of journal titles into fields or specialties is a problem of practical importance in library and information science. An algorithm is described which accomplishes such a classification using the single-link clustering technique and a novel application of the method of bibliographic coupling.

    Get Price
  • Measurement of HN-Hα J couplings in calcium-free ...

    Two new methods are described for the measurement of three-bond JH NHαcouplings in proteins isotopically enriched with 15N. Both methods leave the water magnetization in an unsaturated state, parallel to the z-axis, and therefore offer significant enhancements in sensitivity for rapidly exchanging backbone amide protons. The J couplings can be measured either from a set of constant-time 2D 1H ...

    Get Price
  • Elastodynamic 2D-1D coupling using the DtN method ...

    Coupling of a 2D model and a 1D model, to form a hybrid mixed-dimensional model, is considered in the context of elastic wave propagation. A Dirichlet-to-Neumann (DtN) method is used to perform this coupling. This approach is an extension of previous work (which was applied to steady-state wave problems) to the time-dependent regime.

    Get Price
  • The study of subject-classification based on journal ...

    2016-2-15u2002·u2002The correlation measure in our study is journal-based coupling and the further clustering method is an ensemble learning of several classical hierarchical or partition-based clustering methods. After this process, we construct a modified two-level hierarchical subject system whose top category is relied on CLC and its sub-category is the ...

    Get Price
  • Determination of Riociguat by Oxidative Coupling Using ...

    ABSTRACT: A simple spectrophotometric method was developed to determine riociguat in bulk and tablet formulation. The present method lies on the oxidation of MBTH by Fe +3 ions in acidic medium to form active coupling species and followed by its coupling with riociguat to form the chromophore having lmax 660 nm. Validated the proposed method as per the existing guidelines of ICH.

    Get Price
  • Coupling of peridynamic theory and the finite element

    Abstract. The finite element method is widely utilized for the numerical solution of structural problems. However, damage prediction using the finite element method can be very cumbersome because the derivatives of displacements are undefined at the discontinuities. In contrast, the peridynamic theory uses displacements rather than displacement ...

    Get Price
  • Elk Discussion Elk Users: Using supercell method to ...

    2019-11-15u2002·u2002Dear Kay, Thank you for your explanation! Do you know are there any paper available to compare the electron-phonon coupling calculated from supercell and DFPT methods? It seems that most of the papers prefer to use DFPT method to calculate electron-phonon coupling, I hardly see any of these paper using the supercell method to calculate the superconducting properties.

    Get Price
  • Combining the Power of J Coupling and DP4 Analysis on ...

    2019-7-4u2002·u2002dJ-DP4 (direct method) incorporates the coupling constants into a new probability function, using the coupling constants in an analogous way as chemical shifts. This requires explicit computation of all chemical shifts and 3 J HH coupling constants for all low-energy conformations.

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  • A Method for Easily Determining Coupling Constant Values ...

    2000-7-26u2002·u2002allows the J's to be assigned in order (from smallest to largest). The approach is even easier to use than one described previously (J. Org. Chem. 1994, 59, 4096-4103). Introduction Several years ago, we described a method for decipher-ing the individual coupling constants from a complex, first-order multiplet in a 1H NMR spectrum. Anecdotal

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  • Inferring Neuronal Couplings From Spiking Data Using a ...

    Applying the inverse mean-field formula, we estimate the coupling matrix and obtain the bare estimates {J i j est} u2060, whose elements are continuous. Finally, we select relevant couplings from them using a computational-statistical method with randomized sequences.

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  • Coupling of atomistic and continuum simulations using a ...

    T1 - Coupling of atomistic and continuum simulations using a bridging scale decomposition. AU - Wagner, Gregory J. AU - Liu, Wing Kam. N1 - Funding Information: We would like to thank Dong Qian, Ted Belytschko, Harold Park, Eduard Karpov and …

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  • High-efficient decoupling method for coupling systems with ...

    To conveniently derive the decoupling method, the coupling dynamic system with two subdomains and different time steps is established using the Newmark compact form firstly. Subsequently, a decoupling strategy is formulated to decompose and solve the coupling system, and its stability is proved by using the pseudo-energy method and classic ...

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  • Ground radiation method using slot with coupling capacitors

    using small internal antennas [1, 2]. It was observed in [3, 4] that a wide impedance bandwidth can be achieved by enhancing the coupling between an antenna and the ground plane, even when the antenna is a non-radiating coupling element. Recently, several ground antennas formed by large loop-type current distributions in the ground plane

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  • Joint identification of modular tools using a novel ...

    2007-1-4u2002·u2002Wang J, Sas P (1990) A method for identifying parameters of mechanical joints. J Appl Mech 57:337–342. Google Scholar 10. Park S, Altintas Y, Movahhedy M (2003) Receptance coupling for end mills. Int J Mach Tools Manuf 43:889–896. Article Google Scholar 11.

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  • Type Synthesis of 1T2R Parallel Mechanisms Using Structure ...

    2019-11-6u2002·u2002H P Shen, L J Yang, X R Zhu, et al. A Method for structure coupling-reducing of parallel mechanisms. The 2015 International Conference on Intelligent Robotics and Applications, Portsmouth, UK, August 24–27, 2015. [16] H P Shen, X R Zhu, H B Yin, et al. Principle and design method for structure coupling-reducing of parallel mechanisms.

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  • Coupling Moving Morphable Voids and Components Based ...

    2021-10-5u2002·u2002A coupling of moving morphable void and component approach for the topology optimization of hydrogel structures involving recoverable large deformation is proposed in this paper. In this approach, the geometric parameters of moving morphable voids and components are set as design variables to respectively describe the outline and material ...

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  • A Meta-Surface Antenna Array Decoupling (MAAD) Method for ...

    2018-2-16u2002·u2002To reveal the mutual coupling reduction mechanism using the MAAD method, let's consider a two-element MIMO antenna array shown in Fig. 1(b).When antenna 1 is excited, electromagnetic waves ...

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  • A Simple, Systmatic Method for Determining J levels for

    2013-6-7u2002·u2002A Simple, Systematic Method for Determining J Levels for jj Coupling Ensign Steven J. Gauerke, USN, and Mark L. Campbell United States Naval Academy, Annapolis, MD 21402-5026 The accurate description of atomic structure relies heav- ily on the coupling of angular momenta in the valence elec- trons of the atom.

    Get Price
  • Estimation of J magnetic coupling - Vaspwiki

    2021-6-2u2002·u2002Description: Estimation of the J magnetic exchange coupling using the GGA+U method. Switching off the symmetry (ISYM = 0) is often necessary to generate different magnetic configurations.Exercise : Study the change of the 180° superexchange coupling J 2 between the next nearest neighbors (d Ni-Ni = 4.17 A) by varying the U eff value. The following equation J 2 = (E FM - E …

    Get Price
  • Journal clustering using a bibliographic coupling method ...

    1977-1-1u2002·u2002The classification of journal titles into fields or specialties is a problem of practical importance in library and information science. An algorithm is described which accomplishes such a classification using the single-link clustering technique and a novel application of the method of bibliographic coupling.

    Get Price
  • Measurement of HN-Hα J couplings in calcium-free ...

    Two new methods are described for the measurement of three-bond JH NHαcouplings in proteins isotopically enriched with 15N. Both methods leave the water magnetization in an unsaturated state, parallel to the z-axis, and therefore offer significant enhancements in sensitivity for rapidly exchanging backbone amide protons. The J couplings can be measured either from a set of constant-time 2D 1H ...

    Get Price
  • GitHub - mdommett/exciton_coupling: Various methods to ...

    2021-10-17u2002·u2002Based on Kasha's theory, there are various methods to calculate the exciton coupling, each with their own set of approximations. This package analyses Gaussain 09 log files and allows the user to calculate the exciton coupling J between monomers i and j using the following methods: Energy splitting (dE) between the S 1 and S 2 states in a dimer:

    Get Price
  • Elastodynamic 2D-1D coupling using the DtN method ...

    Coupling of a 2D model and a 1D model, to form a hybrid mixed-dimensional model, is considered in the context of elastic wave propagation. A Dirichlet-to-Neumann (DtN) method is used to perform this coupling. This approach is an extension of previous work (which was applied to steady-state wave problems) to the time-dependent regime.

    Get Price
  • The study of subject-classification based on journal ...

    2016-2-15u2002·u2002The correlation measure in our study is journal-based coupling and the further clustering method is an ensemble learning of several classical hierarchical or partition-based clustering methods. After this process, we construct a modified two-level hierarchical subject system whose top category is relied on CLC and its sub-category is the ...

    Get Price
  • Determination of Riociguat by Oxidative Coupling Using ...

    ABSTRACT: A simple spectrophotometric method was developed to determine riociguat in bulk and tablet formulation. The present method lies on the oxidation of MBTH by Fe +3 ions in acidic medium to form active coupling species and followed by its coupling with riociguat to form the chromophore having lmax 660 nm. Validated the proposed method as per the existing guidelines of ICH.

    Get Price
  • Coupling of peridynamic theory and the finite element

    Abstract. The finite element method is widely utilized for the numerical solution of structural problems. However, damage prediction using the finite element method can be very cumbersome because the derivatives of displacements are undefined at the discontinuities. In contrast, the peridynamic theory uses displacements rather than displacement ...

    Get Price
  • Elk Discussion Elk Users: Using supercell method to ...

    2019-11-15u2002·u2002Dear Kay, Thank you for your explanation! Do you know are there any paper available to compare the electron-phonon coupling calculated from supercell and DFPT methods? It seems that most of the papers prefer to use DFPT method to calculate electron-phonon coupling, I hardly see any of these paper using the supercell method to calculate the superconducting properties.

    Get Price
  • A Simple, Systmatic Method for Determining J levels for

    2013-6-7u2002·u2002A Simple, Systematic Method for Determining J Levels for jj Coupling Ensign Steven J. Gauerke, USN, and Mark L. Campbell United States Naval Academy, Annapolis, MD 21402-5026 The accurate description of atomic structure relies heav- ily on the coupling of angular momenta in the valence elec- trons of the atom.

    Get Price
  • Estimation of J magnetic coupling - Vaspwiki

    2021-6-2u2002·u2002Description: Estimation of the J magnetic exchange coupling using the GGA+U method. Switching off the symmetry (ISYM = 0) is often necessary to generate different magnetic configurations.Exercise : Study the change of the 180° superexchange coupling J 2 between the next nearest neighbors (d Ni-Ni = 4.17 A) by varying the U eff value. The following equation J 2 = (E FM - E …

    Get Price
  • Journal clustering using a bibliographic coupling method ...

    1977-1-1u2002·u2002The classification of journal titles into fields or specialties is a problem of practical importance in library and information science. An algorithm is described which accomplishes such a classification using the single-link clustering technique and a novel application of the method of bibliographic coupling.

    Get Price
  • Measurement of HN-Hα J couplings in calcium-free ...

    Two new methods are described for the measurement of three-bond JH NHαcouplings in proteins isotopically enriched with 15N. Both methods leave the water magnetization in an unsaturated state, parallel to the z-axis, and therefore offer significant enhancements in sensitivity for rapidly exchanging backbone amide protons. The J couplings can be measured either from a set of constant-time 2D 1H ...

    Get Price
  • GitHub - mdommett/exciton_coupling: Various methods to ...

    2021-10-17u2002·u2002Based on Kasha's theory, there are various methods to calculate the exciton coupling, each with their own set of approximations. This package analyses Gaussain 09 log files and allows the user to calculate the exciton coupling J between monomers i and j using the following methods: Energy splitting (dE) between the S 1 and S 2 states in a dimer:

    Get Price
  • Elastodynamic 2D-1D coupling using the DtN method ...

    Coupling of a 2D model and a 1D model, to form a hybrid mixed-dimensional model, is considered in the context of elastic wave propagation. A Dirichlet-to-Neumann (DtN) method is used to perform this coupling. This approach is an extension of previous work (which was applied to steady-state wave problems) to the time-dependent regime.

    Get Price
  • The study of subject-classification based on journal ...

    2016-2-15u2002·u2002The correlation measure in our study is journal-based coupling and the further clustering method is an ensemble learning of several classical hierarchical or partition-based clustering methods. After this process, we construct a modified two-level hierarchical subject system whose top category is relied on CLC and its sub-category is the ...

    Get Price
  • Determination of Riociguat by Oxidative Coupling Using ...

    ABSTRACT: A simple spectrophotometric method was developed to determine riociguat in bulk and tablet formulation. The present method lies on the oxidation of MBTH by Fe +3 ions in acidic medium to form active coupling species and followed by its coupling with riociguat to form the chromophore having lmax 660 nm. Validated the proposed method as per the existing guidelines of ICH.

    Get Price
  • Coupling of peridynamic theory and the finite element

    Abstract. The finite element method is widely utilized for the numerical solution of structural problems. However, damage prediction using the finite element method can be very cumbersome because the derivatives of displacements are undefined at the discontinuities. In contrast, the peridynamic theory uses displacements rather than displacement ...

    Get Price
  • Elk Discussion Elk Users: Using supercell method to ...

    2019-11-15u2002·u2002Dear Kay, Thank you for your explanation! Do you know are there any paper available to compare the electron-phonon coupling calculated from supercell and DFPT methods? It seems that most of the papers prefer to use DFPT method to calculate electron-phonon coupling, I hardly see any of these paper using the supercell method to calculate the superconducting properties.

    Get Price
  • A Simple, Systmatic Method for Determining J levels for

    2013-6-7u2002·u2002A Simple, Systematic Method for Determining J Levels for jj Coupling Ensign Steven J. Gauerke, USN, and Mark L. Campbell United States Naval Academy, Annapolis, MD 21402-5026 The accurate description of atomic structure relies heav- ily on the coupling of angular momenta in the valence elec- trons of the atom.

    Get Price
  • Estimation of J magnetic coupling - Vaspwiki

    2021-6-2u2002·u2002Description: Estimation of the J magnetic exchange coupling using the GGA+U method. Switching off the symmetry (ISYM = 0) is often necessary to generate different magnetic configurations.Exercise : Study the change of the 180° superexchange coupling J 2 between the next nearest neighbors (d Ni-Ni = 4.17 A) by varying the U eff value. The following equation J 2 = (E FM - E …

    Get Price
  • Journal clustering using a bibliographic coupling method ...

    1977-1-1u2002·u2002The classification of journal titles into fields or specialties is a problem of practical importance in library and information science. An algorithm is described which accomplishes such a classification using the single-link clustering technique and a novel application of the method of bibliographic coupling.

    Get Price
  • Measurement of HN-Hα J couplings in calcium-free ...

    Two new methods are described for the measurement of three-bond JH NHαcouplings in proteins isotopically enriched with 15N. Both methods leave the water magnetization in an unsaturated state, parallel to the z-axis, and therefore offer significant enhancements in sensitivity for rapidly exchanging backbone amide protons. The J couplings can be measured either from a set of constant-time 2D 1H ...

    Get Price
  • GitHub - mdommett/exciton_coupling: Various methods to ...

    2021-10-17u2002·u2002Based on Kasha's theory, there are various methods to calculate the exciton coupling, each with their own set of approximations. This package analyses Gaussain 09 log files and allows the user to calculate the exciton coupling J between monomers i and j using the following methods: Energy splitting (dE) between the S 1 and S 2 states in a dimer:

    Get Price
  • Elastodynamic 2D-1D coupling using the DtN method ...

    Coupling of a 2D model and a 1D model, to form a hybrid mixed-dimensional model, is considered in the context of elastic wave propagation. A Dirichlet-to-Neumann (DtN) method is used to perform this coupling. This approach is an extension of previous work (which was applied to steady-state wave problems) to the time-dependent regime.

    Get Price
  • The study of subject-classification based on journal ...

    2016-2-15u2002·u2002The correlation measure in our study is journal-based coupling and the further clustering method is an ensemble learning of several classical hierarchical or partition-based clustering methods. After this process, we construct a modified two-level hierarchical subject system whose top category is relied on CLC and its sub-category is the ...

    Get Price
  • Determination of Riociguat by Oxidative Coupling Using ...

    ABSTRACT: A simple spectrophotometric method was developed to determine riociguat in bulk and tablet formulation. The present method lies on the oxidation of MBTH by Fe +3 ions in acidic medium to form active coupling species and followed by its coupling with riociguat to form the chromophore having lmax 660 nm. Validated the proposed method as per the existing guidelines of ICH.

    Get Price
  • Coupling of peridynamic theory and the finite element

    Abstract. The finite element method is widely utilized for the numerical solution of structural problems. However, damage prediction using the finite element method can be very cumbersome because the derivatives of displacements are undefined at the discontinuities. In contrast, the peridynamic theory uses displacements rather than displacement ...

    Get Price
  • Elk Discussion Elk Users: Using supercell method to ...

    2019-11-15u2002·u2002Dear Kay, Thank you for your explanation! Do you know are there any paper available to compare the electron-phonon coupling calculated from supercell and DFPT methods? It seems that most of the papers prefer to use DFPT method to calculate electron-phonon coupling, I hardly see any of these paper using the supercell method to calculate the superconducting properties.

    Get Price
  • Natural J-Coupling Analysis: Interpretation of Scalar J ...

    2001-11-6u2002·u2002The natural J-coupling (NJC) method presented here analyzes the Fermi contact portion of J-coupling in the framework of finite perturbation theory applied to ab initio/density function theory (DFT) wave functions, to compute individual and pairwise orbital contributions to the net J-coupling. The approach is based on the concepts and formalisms of natural bond orbital (NBO) methods. Computed ...

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  • 13C-Decoupled J-Coupling Spectroscopy Using Two ...

    2020-2-13u2002·u2002We present a two-dimensional method for obtaining 13C-decoupled, 1H-coupled nuclear magnetic resonance (NMR) spectra in zero magnetic field using coherent spin-decoupling. The result is a spectrum determined only by the proton–proton J-coupling network. Detection of NMR signals in zero magnetic field requires at least two different nuclear spin species, but the proton J-spectrum is ...

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  • Quantitative analyses of NMR J-coupling ensembles in ...

    2016-10-13u2002·u2002Quantitative analyses of NMR J-coupling ensembles in oligosaccharides: Glycosidic linkage conformational populations using circular statistics Wenhui Zhang 1, Toby Turney 1, Qingfeng Pan 2, Matthew Hadad 1, Atticus Coscia 1, Reagan Meredith 1,Xiaocong Wang 3, Robert J. Woods 3, Mi-Kyung Yoon 1, Ian

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  • Nonadiabatic couplings from a variational excited state ...

    2021-1-6u2002·u2002Excited Costrained Density Functional Theory (XCDFT) [Ramos and Pavanello, J. Chem. Phys. 148, 144103 (2018)] is a variational excited state method that extends ground state DFT to the computation of low-lying excited states.It borrows much of the machinery of Constrained DFT (CDFT) with a crucial difference: the constraint imposes a population of one electron in the Hilbert space …

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  • A domain decomposition method for analyzing a coupling ...

    2017-5-2u2002·u2002However, these methods face discretization errors when using a large number of elements. This work aims to develop a general method to model coupling between acoustical spaces and irregular acoustical enclosure composed of multiple sub-spaces. Starting from the wall impedance, the present coupling-modeling method theoretically ensures the ...

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  • A Comparison of One-Way and Two-Way Coupling

    2019-7-31u2002·u2002using a finite element approach, where a finite element is chosen for each specific problem M· u¨ · C· u˙ K·u F. 4.1 5. Coupling Regardless of whether one-way or two-way coupling methods are used, the solutions are based on a partitioned method where separate solutions for the different physical fields are prepared.

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  • (PDF) Amide bond formation and peptide coupling

    Other coupling methods the water by organic solvents to suppress the ionisation of the starting material, or increasing the concentration of the This section will review some original strategies and starting materials, or choosing protective groups to promote alternative methods to generate an amide bond, as well as precipitation of the product ...

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  • Evaluation of Electromechanical Coupling Factor for ...

    2013-3-3u2002·u2002International Journal of Materials and Chemistry 2013, 3(3): 59-63 DOI: 10.5923/j.ijmc.20130303.03 Evaluation of Electromechanical Coupling Factor for Piezoelectric Materials Using Finite Element Modeling Vo Thanh Tung 1,*, Nguyen Trong Tinh2, Nguyen Hoang Yen, …

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  • Publications

    A general method for Suzuki-Miyaura coupling reactions using lithium triisopropyl borates: Org. Lett. 2012 : Link: 385 : C.W. Cheung; S.L. Buchwald : Room temperature copper(II)-catalyzed oxidative cyclization of enamides to 2,5-disubstituted oxazoles via vinylic C-H functionalization: J. Org. Chem. 2012

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  • Strategies for Peptide Synthesis: An Overview

    2011-11-4u2002·u2002J. Am. Chem. Soc. 1996, 118, 1629-1644 J. Org. Chem. 1987, 52, 764-769 - Macrocyclization was accomplished under mild conditions using NaHCO3 as a base-Use of stronger bases led to decomposition O N N N H O CH3 H3C OO H N O N H CH3 O O CH3 N O N H O H O N CH3 CH3CH3 O N CH3 HO ON O N HO O N OH Sandramycin SES= S O O SiMe3

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