Unusual H/D isotope effect in isomerization and keto–enol tautomerism reactions of pyruvic acid: nuclear quantum effect restricts some rotational isomerization reactions

Analysis of exponent values of Gaussian-type functions on quantum protons and deuterons in charged or polarized systems

(2016) Marina Hashimoto et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Nuclear quantum effect and H/D isotope effect on F + (H2O)n → FH + (H2O)n−1OH (n = 1-3) reactions

(2016) Taro Udagawa et al.   JOURNAL OF CHEMICAL PHYSICS

Multicomponent Molecular Orbital-Climbing Image-Nudged Elastic Band Method to Analyze Chemical Reactions Including Nuclear Quantum Effect

(2015) Taro Udagawa et al.   CHEMPHYSCHEM

Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach

(2015) Andrew Sirjoosingh et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems

(2015) Kurt R. Brorsen et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2015) Taro Udagawa et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Decomposition of Pyruvic Acid on the Ground-State Potential Energy Surface

(2015) Gabriel da Silva   JOURNAL OF PHYSICAL CHEMISTRY A

Why does deuterium substitution lead to the contraction of X···π distance? Origin of the reverse Ubbelohde effect in XH···π interaction

(2015) Taro Udagawa et al.   THEORETICAL CHEMISTRY ACCOUNTS

Conformational Switching in Pyruvic Acid Isolated in Ar and N2 Matrixes: Spectroscopic Analysis, Anharmonic Simulation, and Tunneling

(2014) Igor Reva et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calculation of positron binding energies of amino acids with the any-particle molecular-orbital approach

(2014) J. Charry et al.   PHYSICAL REVIEW A

DFT, CBS-Q, W1BD and G4MP2 calculation of the proton and electron affinities, gas phase basicities and ionization energies of saturated and unsaturated carboxylic acids (C1-C4)

(2013) Younes Valadbeigi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Why is N···Be distance of NH3H+···DBeH shorter than that of NH3D+···HBeH? paradoxical geometrical isotope effects for partially isotope-substituted dihydrogen-bonded isotopomers

(2013) Taro Udagawa et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Development of the explicitly correlated Gaussian–nuclear orbital plus molecular orbital theory: Incorporation of electron–electron correlation

(2012) Hiroaki Nishizawa et al.   CHEMICAL PHYSICS LETTERS

Theoretical Study on Isotope Effect for Phase Transition Temperature of Mixed K3H1-xDx(SO4)2, Mixed (H1-xDx)2SQ, Tritiated TKHS, and T2SQ Crystals

(2012) Takayoshi Ishimoto et al.   FERROELECTRICS

Multicomponent density functional theory study of the interplay between electron-electron and electron-proton correlation

(2012) Andrew Sirjoosingh et al.   JOURNAL OF CHEMICAL PHYSICS

Interpretation of Intermolecular Geometric Isotope Effect in Hydrogen Bonds: Nuclear Orbital plus Molecular Orbital Study

(2011) Yasuhiro Ikabata et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Characterization of keto-enol tautomerism ofp-hydroxyphenylpyruvic acid using CE with amperometric detection and spectrometric analysis

(2010) Ying Huang et al.   JOURNAL OF SEPARATION SCIENCE

H∕D isotope effect of methyl internal rotation for acetaldehyde in ground state as calculated from a multicomponent molecular orbital method

(2008) Takayoshi Ishimoto et al.   JOURNAL OF CHEMICAL PHYSICS

Multicomponent density-functional theory for electrons and nuclei

(2008) Thomas Kreibich et al.   PHYSICAL REVIEW A

Colle-Salvetti-type correction for electron–nucleus correlation in the nuclear orbital plus molecular orbital theory

(2007) Yutaka Imamura et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Effect of aqueous solvation on the structures of pyruvic acid isomers and their reactions in solution: a computational study

(2007) Rita Kakkar et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY