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

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

Performance Test of Multicomponent Quantum Mechanical Calculation with Polarizable Continuum Model for Proton Chemical Shift

(2015) Yusuke Kanematsu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hidden aspects of the Structural theory of chemistry: MC-QTAIM analysis reveals “alchemical” transformation from a triatomic to a diatomic structure

(2015) Mohammad Goli et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Decoupling electrons and nuclei without the Born-Oppenheimer approximation: The electron-nucleus mean-field configuration-interaction method

(2015) Patrick Cassam-Chenaï et al.   PHYSICAL REVIEW 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

Theoretical analysis of geometry and NMR isotope shift in hydrogen-bonding center of photoactive yellow protein by combination of multicomponent quantum mechanics and ONIOM scheme

(2014) Yusuke Kanematsu et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Electron-nucleus correlation functional for multicomponent density-functional theory

(2014) Taro Udagawa et al.   PHYSICAL REVIEW A

LOWDIN: The any particle molecular orbital code

(2013) Roberto Flores-Moreno 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

Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method

(2013) Taro Udagawa et al.   MOLECULES

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

Hydrogen isotope effects on covalent and noncovalent interactions: The case of protonated rare gas clusters

(2012) Félix Moncada et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

Rigorous non-Born-Oppenheimer theory: Combination of explicitly correlated Gaussian method and nuclear orbital plus molecular orbital theory

(2011) Minoru Hoshino et al.   JOURNAL OF CHEMICAL PHYSICS

Derivation of an Electron–Proton Correlation Functional for Multicomponent Density Functional Theory within the Nuclear–Electronic Orbital Approach

(2011) Andrew Sirjoosingh et al.   Journal of Chemical Theory and Computation

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

Theoretical analysis of H/D geometric isotope effect on adenine–thymine base pair using multi-component molecular orbital method

(2009) Taro Udagawa et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

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