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

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

H/D isotope effect on structures, binding energies, and basis set superposition errors in F−(H2O)n (n=1–3) clusters

(2014) Taro Udagawa et al.   CHEMICAL PHYSICS

Charge-inverted hydrogen bond vs. other interactions possessing a hydridic hydrogen atom

(2014) Mirosław Jabłoński   CHEMICAL PHYSICS

Electron-nucleus correlation functional for multicomponent density-functional theory

(2014) Taro Udagawa et al.   PHYSICAL REVIEW A

Non-canonical H-bonds in β-lactamases: importance of C–H···π interactions

(2013) P. Lavanya et al.   JOURNAL OF BIOLOGICAL INORGANIC 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

Dihydrogen bond and X-H…σ interaction as sub-classes of hydrogen bond

(2013) Sławomir J. Grabowski   JOURNAL OF PHYSICAL ORGANIC 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

Physical nature of interactions in charge-inverted hydrogen bonds

(2012) Mirosław Jabłoński 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

Physical Nature of Substituent Effects in XH/π Interactions

(2012) Jacob W. G. Bloom et al.   Journal of Chemical Theory and Computation

XH/π (X = C, Si) Interactions in Graphene and Silicene: Weak in Strength, Strong in Tuning Band Structures

(2012) Yafei Li et al.   Journal of Physical Chemistry Letters

Do Deuteriums Form Stronger CH−π Interactions?

(2012) Chen Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical insight into the nature of the intermolecular charge-inverted hydrogen bond

(2012) Mirosław Jabłoński   Computational and Theoretical Chemistry

Experimental and Computational Study of the Formation Mechanism of the Diammoniate of Diborane: The Role of Dihydrogen Bonds

(2011) Xuenian Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Full vs. constrain geometry optimization in the open–closed method in estimating the energy of intramolecular charge-inverted hydrogen bonds

(2010) Mirosław Jabłoński   CHEMICAL PHYSICS

Effect of CH···O hydrogen bond length on the geometric and spectroscopic features of the peptide unit of proteins

(2010) Steve Scheiner   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Intramolecular charge-inverted hydrogen bond

(2010) Mirosław Jabłoński   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Dihydrogen Bond Cooperativity in Aza-borane Derivatives

(2010) Ibon Alkorta et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Binding of X–H to the lone-pair vacancy: Charge-inverted hydrogen bond

(2009) Mirosław Jabłoński   CHEMICAL PHYSICS LETTERS

Nuclear Quantum Effect on Molecular Magnetic Properties for Low Barrier Hydrogen-bonded Systems Based on Multicomponent Density Functional Theory

(2009) Yukiumi Kita et al.   CHEMISTRY LETTERS

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

(2009) Takayoshi Ishimoto et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

Identification of Spectroscopic Patterns of CH···O H-Bonds in Proteins

(2009) Steve Scheiner   JOURNAL OF PHYSICAL CHEMISTRY B

A Full-Dimensional Quantum Dynamical Study of the Vibrational Ground State of H3O2–and its Isotopomers

(2008) Yonggang Yang et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS