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A rigid planar low band gap polymer PTTDPP-DT-DTT for heterojunction solar cell: a study of density functional theory
British Library Online Contents | 2018| -
Generalization of the periodic LCAO approach in the CRYSTAL code to g-type orbitals
British Library Online Contents | 2018| -
DFT comparison of the performance of bare Cu and Cu-alloyed Co single-atom catalyst for CO2 synthesizing of methanol
British Library Online Contents | 2018| -
Direct dynamics calculations of multiple proton transfer through hydrogen-bonded wire and the role of micro-solvation in ClONO2 + H2O → HNO3 + HOCl reactions
British Library Online Contents | 2017| -
Mechanistic insights into the γ-elimination reaction of l-methionine catalyzed by methionine γ-lyase (MGL)
British Library Online Contents | 2017| -
The CO2 dissociation mechanism on the small copper clusters—the influence of geometry
British Library Online Contents | 2017| -
Computational prediction of the preferred glycation sites of model helical peptides derived from human serum albumin (HSA) and lysozyme helix 4 (LH4)
British Library Online Contents | 2017| -
The catalytic performance of Cu n Au (n = 3–12) clusters for preferential oxidation of CO in hydrogen-rich stream
British Library Online Contents | 2017| -
Foreword to the special issue on the “Electronic Structure: Principles and Applications (ESPA 2016)” Conference
British Library Online Contents | 2017| -
From nitrogen inversion in amines to stereoinversion in aminium salts: role of a single water molecule
British Library Online Contents | 2017| -
Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin–orbit coupling effects
British Library Online Contents | 2017| -
Singlet open-shell diradical nature and redox properties of conjugated carbonyls: a quantum chemical study
British Library Online Contents | 2017| -
Nonempirically tuning range-separated functionals for dipole polarizabilities of nanostructures containing hydrogen bonds
British Library Online Contents | 2017| -
Looking for Formula Not Shown carbon atoms in diamond: a quantum mechanical study of interacting vacancies
British Library Online Contents | 2018| -
Tuning the optical and electronic properties of perylene diimides through transversal core extension
British Library Online Contents | 2018| -
Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil
British Library Online Contents | 2018| -
Supercell-zone folding transformation for bulk crystals and nanotubes
British Library Online Contents | 2018| -
Dynamical resonances in Formula Not Shown reaction scattering
British Library Online Contents | 2018|
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