... crystallography energy gap molecular structure optoelectronics semi-conductors Table 3. Hydrogen bond geometry (Å, °) of compounds 1 and 2 D–H···a D–H H···a D···a D–H···a Compound 1...

... in sensor calculations, the GD3BJ level of dispersion corrections is added. 43 17 08 2022 23 01 2023 ICE Publishing: All rights reserved 2023 density functional theory modelling molecular structure sensors Wurtzoids are the smallest molecules that can still sustain most...

...) 10 12 2018 13 06 2019 ICE Publishing: All rights reserved 2019 crystallography molecular structure synthesis Lanthanide materials usually show interesting physicochemical performance, which endows them with important applications in various fields, including molecule...

... . Figure 7 IR spectrum of 1OCB as observed from quantum mechanical calculations (a) HF and (b) DFT technique computational materials science molecular structure thermal properties ( 1 ‒ a 0 ) E X LSDA Slater exchange energy ( 1 ‒ a C ) E C...

... The parameter s which describes the degree of sintering is given by * Corresponding author e-mail address:   20021567@163.com 18 04 2016 07 04 2017 ICE Publishing: All rights reserved 2017 molecular structure morphology nanoparticles A three-dimensional (3D) off...

...:   dingwa_zhang@sina.com 06 11 2016 16 02 2017 ICE Publishing: All rights reserved 2017 characterisation computational studies crystallography hybrid materials molecular structure Over the past decades, the rational design and synthesis of coordination complexes have received...

... ICE Publishing: All rights reserved 2016 computational materials science molecular structure surface chemistry Table 1 Methoxy adsorption properties on the copper (100) surface (θ = 0) Parameter Free Top Bridge Hollow d_O–Cu: Å 1·818 1·930 2...