Coupled-monomers in molecular assemblies: Theory and application to the water tetramer, pentamer, and ring hexamer

Theoretical study on the difference of OH vibrational spectra between OH−(H2O)3 and OH−(H2O)4

(2012) Masato Morita et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical studies of the tunneling splitting of malonaldehyde using the multiconfiguration time-dependent Hartree approach

(2011) Markus Schröder et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum vibrational analysis and infrared spectra of microhydrated sodium ions using an ab initio potential

(2011) Eugene Kamarchik et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters

(2011) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer

(2011) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations

(2011) Thorsten Hammer et al.   JOURNAL OF CHEMICAL PHYSICS

Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters

(2010) Yimin Wang et al.   CHEMICAL PHYSICS LETTERS

Calculation of IR frequencies and intensities in electrical and mechanical anharmonicity approximations: Application to small water clusters

(2010) D. Bégué et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Vibrational Analysis of Hydrated Ions Using an ab Initio Potential

(2010) Eugene Kamarchik et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer

(2009) Alex Shank et al.   JOURNAL OF CHEMICAL PHYSICS

Comparative study of various normal mode analysis techniques based on partial Hessians

(2009) An Ghysels et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures

(2009) Desiree M. Bates et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Intramolecular vibrational frequencies of water clusters (H2O)n (n=2–5): Anharmonic analyses using potential functions based on the scaled hypersphere search method

(2008) Yu Watanabe et al.   JOURNAL OF CHEMICAL PHYSICS

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface

(2008) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces

(2008) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS