Solvent isotope effects on the hydration of alkaline cations: H/D secondary isotope effects on electrostatic interactions

LOWDIN: The any particle molecular orbital code

(2013) Roberto Flores-Moreno et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

A generalized any particle propagator theory: Assessment of nuclear quantum effects on electron propagator calculations

(2012) Jonathan Romero et al.   JOURNAL OF CHEMICAL PHYSICS

Turning symmetric an asymmetric hydrogen bond with the inclusion of nuclear quantum effects: The case of the [CN···H···NC]− complex

(2011) Diego V. Moreno 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

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

Understanding microsolvation of Li+: structural and energetical analyses

(2011) Jonathan Romero et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Atoms in molecules: beyond Born–Oppenheimer paradigm

(2011) Mohammad Goli et al.   THEORETICAL CHEMISTRY ACCOUNTS

Theoretical study of NMR chemical shift induced by H/D isotope effect

(2010) Kimikazu Sugimori et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Secondary Hydrogen Isotope Effects on the Structure and Stability of Cation−π Complexes (Cation = Li+, Na+, K+and π = Acetylene, Ethylene, Benzene)

(2010) Diego V. Moreno et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First principles investigation of hydrogen isotope effects in [XSO4–H–SO4X]−(X = H, K) complexes

(2010) Félix Moncada et al.   MOLECULAR PHYSICS

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

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

Nuclear quantum effects on the He2H+complex with the nuclear molecular orbital approach

(2009) Sergio A. González et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Hydration of Sodium(I) and Potassium(I) Revisited: A Comparative QM/MM and QMCF MD Simulation Study of Weakly Hydrated Ions

(2009) S. Sikander Azam et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical investigation of isotope effects: The any-particle molecular orbital code

(2008) Sergio A. González et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Modeling Positrons in Molecular Electronic Structure Calculations with the Nuclear-Electronic Orbital Method

(2008) Paul E. Adamson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Dynamics of Hydrogen Bonds in Protein−D2O:  The Solvent Isotope Effect

(2008) Sheh-Yi Sheu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Comprehensive Study on the Solvation of Mono- and Divalent Metal Cations: Li+, Na+, K+, Be2+, Mg2+and Ca2+†

(2008) J. Srinivasa Rao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hydrated Alkali-Metal Cations: Infrared Spectroscopy and ab Initio Calculations of M+(H2O)x=2−5Ar cluster ions for M = Li, Na, K, and Cs

(2008) Dorothy J. Miller et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Entropic Effects on Hydrated Alkali-Metal Cations: Infrared Spectroscopy and ab Initio Calculations of M+(H2O)x=2−5Cluster Ions for M = Li, Na, K, and Cs

(2008) Dorothy J. Miller et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY