The any particle molecular orbital grid-based Hartree-Fock (APMO-GBHF) approach

Numerical solution of the Sinanoǧlu equation using a multicentre radial-angular grid

(2016) So Hirata et al.   MOLECULAR PHYSICS

Rate Coefficient for the 4Heμ + CH4 Reaction at 500 K: Comparison between Theory and Experiment

(2015) Donald J. Arseneau et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Tensor numerical methods in quantum chemistry: from Hartree–Fock to excitation energies

(2015) Venera Khoromskaia et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree–Fock and density functional theory via linear response

(2015) Takeshi Yanai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate and efficient linear scaling DFT calculations with universal applicability

(2015) Stephan Mohr et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Numerically accurate linear response-properties in the configuration-interaction singles (CIS) approximation

(2015) Jakob S. Kottmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems

(2015) Xavier Andrade et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Multi-component molecular orbital study on positron attachment to alkali-metal hydride molecules: nature of chemical bonding and dissociation limits of [LiH; e+]

(2014) Takayuki Oyamada et al.   EUROPEAN PHYSICAL JOURNAL D

Theoretical investigation of a positron binding to an aspartame molecule using theab initiomulticomponent molecular orbital approach

(2014) Yuki Oba et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Calculation of positron binding energies using the generalized any particle propagator theory

(2014) Jonathan Romero et al.   JOURNAL OF CHEMICAL PHYSICS

Negative Muon Chemistry: The Quantum Muon Effect and the Finite Nuclear Mass Effect

(2014) Edwin Posada 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

LOWDIN: The any particle molecular orbital code

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

Discrete variable representation in electronic structure theory: Quadrature grids for least-squares tensor hypercontraction

(2013) Robert M. Parrish 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

Fully adaptive algorithms for multivariate integral equations using the non-standard form and multiwavelets with applications to the Poisson and bound-state Helmholtz kernels in three dimensions

(2013) Luca Frediani et al.   MOLECULAR PHYSICS

Positron-attachment to nonpolar or small dipole CXY (X, Y = O, S, and Se) molecules: vibrational enhancement of positron affinities with configuration interaction level of multi-component molecular orbital approach

(2013) Katsuhiko Koyanagi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Muonic alchemy: Transmuting elements with the inclusion of negative muons

(2012) Félix Moncada et al.   CHEMICAL PHYSICS LETTERS

Born–Oppenheimer and Non-Born–Oppenheimer, Atomic and Molecular Calculations with Explicitly Correlated Gaussians

(2012) Sergiy Bubin et al.   CHEMICAL REVIEWS

Systematic theoretical investigation of a positron binding to amino acid molecules using the ab initio multi-component molecular orbital approach

(2012) K. Koyanagi et al.   EUROPEAN PHYSICAL JOURNAL D

Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory

(2012) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Time-dependent density-functional theory in massively parallel computer architectures: the octopus project

(2012) Xavier Andrade et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Bound states of positron with simple carbonyl and aldehyde species with configuration interaction multi-component molecular orbital and local vibrational approaches

(2012) Masanori Tachikawa et al.   NEW JOURNAL OF PHYSICS

Evaluation of electron repulsion integral of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory

(2011) Hiroaki Nishizawa et al.   CHEMICAL PHYSICS LETTERS

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

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

(2011) D. G. Fleming et al.   SCIENCE

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

(2010) Félix Moncada et al.   MOLECULAR PHYSICS

Bound states of the positron with nitrile species with a configuration interaction multi-component molecular orbital approach

(2010) Masanori Tachikawa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Covalent radii revisited

(2008) Beatriz Cordero et al.   DALTON TRANSACTIONS

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

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

Basis set limit Hartree–Fock and density functional theory response property evaluation by multiresolution multiwavelet basis

(2008) Hideo Sekino et al.   JOURNAL OF CHEMICAL PHYSICS

Daubechies wavelets as a basis set for density functional pseudopotential calculations

(2008) Luigi Genovese 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