Molecular structure calculations: A unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation

Non-Born-Oppenheimer electronic and nuclear densities for a Hooke-Calogero three-particle model: Non-uniqueness of density-derived molecular structure

(2012) E. V. Ludeña et al.   JOURNAL OF CHEMICAL PHYSICS

Precision Measurements and Computations of Transition Energies in Rotationally Cold Triatomic Hydrogen Ions up to the Midvisible Spectral Range

(2012) Michele Pavanello et al.   PHYSICAL REVIEW LETTERS

The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations

(2012) Mohammad Goli et al.   THEORETICAL CHEMISTRY ACCOUNTS

Towards measuring the ionisation and dissociation energies of molecular hydrogen with sub-MHz accuracy

(2011) Daniel Sprecher et al.   FARADAY DISCUSSIONS

Spectroscopy and astronomy: H3+ from the laboratory to the Galactic center

(2011) Takeshi Oka   FARADAY DISCUSSIONS

Extracting elements of molecular structure from the all-particle wave function

(2011) Edit Mátyus et al.   JOURNAL OF CHEMICAL PHYSICS

An algorithm for calculating atomic D states with explicitly correlated Gaussian functions

(2011) Keeper L. Sharkey et al.   JOURNAL OF CHEMICAL PHYSICS

Variational quantum mechanical and active database approaches to the rotational-vibrational spectroscopy of ketene, H2CCO

(2011) Csaba Fábri et al.   JOURNAL OF CHEMICAL PHYSICS

On the emergence of molecular structure

(2011) Edit Mátyus et al.   PHYSICAL REVIEW A

Lower Rydberg2Dstates of the lithium atom: Finite-nuclear-mass calculations with explicitly correlated Gaussian functions

(2011) Keeper L. Sharkey et al.   PHYSICAL REVIEW A

Atoms in molecules: beyond Born–Oppenheimer paradigm

(2011) Mohammad Goli et al.   THEORETICAL CHEMISTRY ACCOUNTS

Non-adiabatic corrections to the energies of the pure vibrational states of H2

(2009) Sergiy Bubin et al.   CHEMICAL PHYSICS LETTERS

Solving non-Born–Oppenheimer Schrödinger equation for hydrogen molecular ion and its isotopomers using the free complement method

(2009) Yuh Hijikata et al.   JOURNAL OF CHEMICAL PHYSICS

Determination of the ionization and dissociation energies of the hydrogen molecule

(2009) Jinjun Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic corrections to rovibrational levels of H2

(2009) Krzysztof Pachucki et al.   JOURNAL OF CHEMICAL PHYSICS

Toward black-box-type full- and reduced-dimensional variational (ro)vibrational computations

(2009) Edit Mátyus et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Determination of the Dissociation Energy of Molecular Hydrogen

(2009) Konrad Piszczatowski et al.   Journal of Chemical Theory and Computation

Computing Semiclassical Quantum Dynamics with Hagedorn Wavepackets

(2009) Erwan Faou et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

On the transition between directed bonding and helium-like angular correlation in a modified Hooke-Calogero model

(2008) U. Müller-Herold   EUROPEAN PHYSICAL JOURNAL D

Inclusion of explicit electron-proton correlation in the nuclear-electronic orbital approach using Gaussian-type geminal functions

(2008) Arindam Chakraborty et al.   JOURNAL OF CHEMICAL PHYSICS

Energy and energy gradient matrix elements with N-particle explicitly correlated complex Gaussian basis functions with L=1

(2008) Sergiy Bubin et al.   JOURNAL OF CHEMICAL PHYSICS

What mathematicians know about the solutions of Schrodinger Coulomb Hamiltonian. Should chemists care?

(2008) Brian T. Sutcliffe   JOURNAL OF MATHEMATICAL CHEMISTRY

Relativistic, QED, and finite nuclear mass corrections for low-lying states of Li andBe+

(2008) Mariusz Puchalski et al.   PHYSICAL REVIEW A

Dipole Excitation of the Positronium MoleculePs2

(2008) Mariusz Puchalski et al.   PHYSICAL REVIEW LETTERS

The chemist’s concept of molecular structure

(2008) N. Sukumar   Foundations of Chemistry