LOWDIN: The any particle molecular orbital code

Electronic properties of atoms and molecules containing one and two negative muons

(2013) Félix Moncada et al.   CHEMICAL PHYSICS LETTERS

A generalized any-particle propagator theory: Prediction of proton affinities and acidity properties with the proton propagator

(2013) Manuel Díaz-Tinoco et al.   JOURNAL OF CHEMICAL PHYSICS

Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems

(2013) Néstor F. Aguirre et al.   JOURNAL OF CHEMICAL PHYSICS

Shape entropy’s response to molecular ionization

(2013) K. Pineda-Urbina et al.   JOURNAL OF MOLECULAR MODELING

Non-Born–Oppenheimer self-consistent field calculations with cubic scaling

(2012) Félix Moncada et al.   CHEMICAL PHYSICS

Muonic alchemy: Transmuting elements with the inclusion of negative muons

(2012) Félix Moncada 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

Static and dynamic first hyperpolarizabilities from time-dependent auxiliary density perturbation theory

(2012) Javier Carmona-Espíndola 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

Electron propagator theory: an approach to prediction and interpretation in quantum chemistry

(2012) Joseph Vincent Ortiz   Wiley Interdisciplinary Reviews-Computational Molecular Science

Simulating Chemistry Using Quantum Computers

(2011) Ivan Kassal et al.   Annual Review of Physical Chemistry

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

Kinetics of the reaction of the heaviest hydrogen atom with H2, the 4Heμ + H2 → 4HeμH + H reaction: Experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in isotopic mass

(2011) Donald G. Fleming 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

Kinetic Isotope Effects for the Reactions of Muonic Helium and Muonium with H2

(2011) D. G. Fleming et al.   SCIENCE

Time-dependent auxiliary density perturbation theory

(2010) Javier Carmona-Espíndola et al.   JOURNAL OF CHEMICAL PHYSICS

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

Integral approximations in ab initio, electron propagator calculations

(2009) Roberto Flores-Moreno et al.   JOURNAL OF CHEMICAL PHYSICS

Symmetry Conservation in Fukui Functions

(2009) Roberto Flores-Moreno   Journal of Chemical Theory and Computation

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

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

Efficient evaluation of analytic Fukui functions

(2008) Roberto Flores-Moreno et al.   JOURNAL OF CHEMICAL PHYSICS

Auxiliary density perturbation theory

(2008) Roberto Flores-Moreno et al.   JOURNAL OF CHEMICAL PHYSICS

Simultaneous analytical optimization of variational parameters in Gaussian-type functions with full configuration interaction of multicomponent molecular orbital method by elimination of translational and rotational motions: Application to isotopomers of the hydrogen molecule

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

The muonic He atom and a preliminary study of the reaction

(2008) Donald J. Arseneau et al.   PHYSICA B-CONDENSED MATTER

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