Review of multicomponent molecular orbital method for direct treatment of nuclear quantum effect

Ishimoto, Takayoshi; Tachikawa, Masanori; Nagashima, Umpei

doi:10.1002/qua.22069

Cited by 101 publications

(84 citation statements)

References 176 publications

(242 reference statements)

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“…Bond lengths for C-H and C-D were slightly deferent by almost 4 pm. 39,40) In Eq. 2, measurements of T 1 's in D 2 O allowed us to ignore contribution from the hydroxyl protons.…”

Section: Resultsmentioning

confidence: 99%

Observation of Glycolytic Metabolites in Tumor Cell Lysate by Using Hyperpolarization of Deuterated Glucose

Kumagai

Akakabe

Tsuda

et al. 2014

Biological & Pharmaceutical Bulletin

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Hyperpolarization of stable isotope-labeled substrates and subsequent NMR measurement of the metabolic reactions allow for direct tracking of cellular reactions in vitro and in vivo. Here, we report the hyperpolarization of 13 C 6 -glucose-d 7 and evaluate its use as probes to observe glucose flux in cells. We measured the lifetime of the polarized signal governed by the spin-lattice relaxation time T 1 .13 C 6 -Glucose-d 7 exhibited a T 1 that was over ten times as long as that of 13 C 6 -glucose, and metabolic NMR studies of hyperpolarized 13 C 6 -glucose-d 7 using tumor cell lysate led to observation of the resonances due to phosphorylated fluctofuranoses generated through aerobic glycolysis.

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“…Bond lengths for C-H and C-D were slightly deferent by almost 4 pm. 39,40) In Eq. 2, measurements of T 1 's in D 2 O allowed us to ignore contribution from the hydroxyl protons.…”

Section: Resultsmentioning

confidence: 99%

Observation of Glycolytic Metabolites in Tumor Cell Lysate by Using Hyperpolarization of Deuterated Glucose

Kumagai

Akakabe

Tsuda

et al. 2014

Biological & Pharmaceutical Bulletin

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“…First, we would like to introduce the MC_MO method briefly. More detailed information of MC_MO method is published elsewhere . The total Hamiltonian for a system containing N e ‐electrons, M ‐classical nuclei, and N p ‐quantum nuclei used in MC_MO method is expressed as

H_{t o t} = {140%true \sum}_{i = 1}^{N_{e}} (- \frac{1}{2} \nabla_{i}^{2} - {140%true \sum}_{μ = 1}^{M} \frac{Z_{μ}}{r_{i μ}}) + {140%true \sum}_{i > j}^{N_{e}} \frac{1}{r_{i j}} + {140%true \sum}_{μ > ν}^{M} \frac{Z_{μ} Z_{ν}}{r_{μ ν}} + {140%true \sum}_{p = 1}^{N_{p}} (- \frac{1}{2 M_{p}} \nabla_{p}^{2} + {140%true \sum}_{μ = 1}^{M} \frac{Z_{p} Z_{μ}}{r_{p μ}}) + {140%true \sum}_{p > q}^{N_{p}} \frac{Z_{p} Z_{q}}{r_{p q}} - {140%true \sum}_{i = 1}^{N_{e}} {140%true \sum}_{p = 1}^{N_{p}} \frac{Z_{p}}{r_{i p}},

where the i and j indices refer to the electrons, p and q to the quantum nuclei, μ and ν to the classical nuclei, N e and N p the number of the electrons and quantum nuclei, and M is the number of the classical nuclei.…”

Section: Methodsmentioning

confidence: 99%

H/D isotope effect on charge-inverted hydrogen-bonded systems: Systematic classification of three different types in H₃XH^…YH₃(X = C, Si, or Ge, and Y = B, Al, or Ga) with multicomponent calculation

Udagawa

Tachikawa

2015

J. Comput. Chem.

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Three different H/D isotope effect in nine H3 XH(D)···YH3 (X = C, Si, or Ge, and Y = B, Al, or Ga) hydrogen-bonded (HB) systems are classified using MP2 level of multicomponent molecular orbital method, which can take account of the nuclear quantum nature of proton and deuteron. First, in the case of H3 CH(D)···YH3 (Y = B, Al, or Ge) HB systems, the deuterium (D) substitution induces the usual H/D geometrical isotope effect such as the contraction of covalent R(C-H(D)) bonds and the elongation of intermolecular R(H(D)···Y) and R(C···Y) distances. Second, in the case of H3 XH(D)···YH3 (X = Si or Ge, and Y = Al or Ge) HB systems, where H atom is negatively charged called as charge-inverted hydrogen-bonded (CIHB) systems, the D substitution leads to the contraction of intermolecular R(H(D)···Y) and R(X···distances. Finally, in the case of H3 XH(D)···BH3 (X = Si or Ge) HB systems, these intermolecular R(H(D)···Y) and R(X···Y) distances also contract with the D substitution, in which the origin of the contraction is not the same as that in CIHB systems. The H/D isotope effect on interaction energies and spatial distribution of nuclear wavefunctions are also analyzed.

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“…Several other approaches avoid the use of Born-Oppenheimer states altogether and show promise for treating highly electronically excited or nonadiabatic electronic and nuclear dynamics [11,12]. In a similar context, ionization has been included in a variational treatment that explicitly includes electron-nuclear correlation [13] and has also been treated with coupled electronic and semiclassical nuclear wave packets [14].…”

Section: Introductionmentioning

confidence: 99%

Multiconfiguration time-dependent Hartree-Fock treatment of electronic and nuclear dynamics in diatomic molecules

2011

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The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method is formulated for treating the coupled electronic and nuclear dynamics of diatomic molecules without the BornOppenheimer approximation. The method treats the full dimensionality of the electronic motion, uses no model interactions, and is in principle capable of an exact nonrelativistic description of diatomics in electromagnetic fields. An expansion of the wave function in terms of configurations of orbitals whose dependence on internuclear distance is only that provided by the underlying prolate spheroidal coordinate system is demonstrated to provide the key simplifications of the working equations that allow their practical solution. Photoionization cross sections are also computed from the MCTDHF wave function in calculations using short pulses.

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Review of multicomponent molecular orbital method for direct treatment of nuclear quantum effect

Cited by 101 publications

References 176 publications

Observation of Glycolytic Metabolites in Tumor Cell Lysate by Using Hyperpolarization of Deuterated Glucose

Observation of Glycolytic Metabolites in Tumor Cell Lysate by Using Hyperpolarization of Deuterated Glucose

H/D isotope effect on charge-inverted hydrogen-bonded systems: Systematic classification of three different types in H₃XH^…YH₃(X = C, Si, or Ge, and Y = B, Al, or Ga) with multicomponent calculation

Multiconfiguration time-dependent Hartree-Fock treatment of electronic and nuclear dynamics in diatomic molecules

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Review of multicomponent molecular orbital method for direct treatment of nuclear quantum effect

Cited by 101 publications

References 176 publications

Observation of Glycolytic Metabolites in Tumor Cell Lysate by Using Hyperpolarization of Deuterated Glucose

Observation of Glycolytic Metabolites in Tumor Cell Lysate by Using Hyperpolarization of Deuterated Glucose

H/D isotope effect on charge-inverted hydrogen-bonded systems: Systematic classification of three different types in H3XH…YH3(X = C, Si, or Ge, and Y = B, Al, or Ga) with multicomponent calculation

Multiconfiguration time-dependent Hartree-Fock treatment of electronic and nuclear dynamics in diatomic molecules

Contact Info

Product

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H/D isotope effect on charge-inverted hydrogen-bonded systems: Systematic classification of three different types in H₃XH^…YH₃(X = C, Si, or Ge, and Y = B, Al, or Ga) with multicomponent calculation