about
Effect of solvation on the vertical ionization energy of thymine: from microhydration to bulk.First-principle protocol for calculating ionization energies and redox potentials of solvated molecules and ions: theory and application to aqueous phenol and phenolateSimulations of light induced processes in water based on ab initio path integrals molecular dynamics. II. Photoionization.Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism.Ab initio determination of the ionization potentials of water clusters (H2O)n (n = 2-6).Reaction selectivity in an ionized water dimer: nonadiabatic ab initio dynamics simulations.A new electronic structure method for doublet states: configuration interaction in the space of ionized 1h and 2h1p determinants.Quantum molecular motion in the mixed ion-radical complex, [(H2O)(H2S)]().Correcting density-driven errors in projection-based embedding.Spectroscopic signatures of proton transfer dynamics in the water dimer cation.The effect of microhydration on ionization energies of thymine.Chasing charge localization and chemical reactivity following photoionization in liquid water.Ab initio investigation of structure, stability, thermal behavior, bonding, and infrared spectra of ionized water cluster (H2O)6.New algorithms for iterative matrix-free eigensolvers in quantum chemistry.Ab initio investigation of the lower energy candidate structures for (H₂O)₅⁺ water cluster.Proton transfer or hemibonding? The structure and stability of radical cation clusters.Dynamics and structural changes of small water clusters on ionizationWater trimer cation
P2860
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P2860
description
2008 nî lūn-bûn
@nan
2008年の論文
@ja
2008年学术文章
@wuu
2008年学术文章
@zh
2008年学术文章
@zh-cn
2008年学术文章
@zh-hans
2008年学术文章
@zh-my
2008年学术文章
@zh-sg
2008年學術文章
@yue
2008年學術文章
@zh-hant
name
Electronic structure of the water dimer cation.
@en
Electronic structure of the water dimer cation.
@nl
type
label
Electronic structure of the water dimer cation.
@en
Electronic structure of the water dimer cation.
@nl
prefLabel
Electronic structure of the water dimer cation.
@en
Electronic structure of the water dimer cation.
@nl
P50
P356
P1476
Electronic structure of the water dimer cation.
@en
P2093
Piotr A Pieniazek
P304
P356
10.1021/JP802140C
P407
P577
2008-06-18T00:00:00Z