Results 141 to 150 of about 19,276 (249)

Adsorption of H2O, NH3, CO, NO2, and NO on graphene: A first-principles study

, 2007
Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations.
B. Partoens, B. S. González, F. M. Peeters, H. J. Monkhorst, O. Leenaerts   +4 more
core   +1 more source

Crystal structure and Hirshfeld surface analysis of 3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-(pyridin-2-ylmethyl)benzamide [PDF]

, 2019
G. Artheswari, V. Maheshwaran, N. Gautham   +2 more
openalex   +1 more source

Crystal structure and Hirshfeld surface analysis of diaquabis(N,N-diethylnicotinamide-κN ¹)bis(2,4,6-trimethylbenzoato-κO)manganese(II) [PDF]

, 2018
Tuncer Hökelek, Safiye Özkaya, H. Necefoğlu   +2 more
openalex   +1 more source

Crystal structures and Hirshfeld surface analyses of 4-benzyl-6-phenyl-4,5-dihydropyridazin-3(2H)-one and methyl 2-[5-(2,6-dichlorobenzyl)-6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl]acetate [PDF]

, 2019
Said Dadou, Sevgi Kansız, Said Daoui, Fouad El Kalai, Cemile Baydere, Rafik Saddik, Khalid Karrouchi, Necmi Dege, N. Benchat   +8 more
openalex   +1 more source

Synthesis, Spectroscopic Characterization, Single-Crystal Structure, Hirshfeld Surface Analysis, and Antimicrobial Studies of 3-Acetoxy-2-methylbenzoic Anhydride

, 2022
Şükriye Çakmak, Sevgi Kansız, Mohammad Azam, Aysel Veyisoğlu, Hasan Yakan, Min Kim   +5 more
openalex   +1 more source

Weak noncovalent interactions in two positional isomers of acrylonitrile derivatives: inputs from PIXEL energy, Hirshfeld surface and QTAIM analyses [PDF]

, 2023
M. Judith Percino, M. Udayakumar, Margarita Cerón, Enrique Pérez‐Gutiérrez, Perumal Venkatesan, Subbiah Thamotharan   +5 more
openalex   +1 more source

Hirshfeld surfaces from experimental charge-density data [PDF]

Acta Crystallographica Section A Foundations of Crystallography, 2010
Radosław Kamiński, Anna A. Hoser, Krzysztof Woźniak   +2 more
openaire   +1 more source

Crystal structure and Hirshfeld surface analysis of dimethyl(phenyl)phosphine sulfide

Acta Crystallographica Section E Crystallographic Communications
The title compound, C8H11PS, which melts below room temperature, was crystallized at low temperature. The P—S bond length is 1.9623 (5) Å and the major contributors to the Hirshfeld surface are H...H (58.1%), S...H/H...S (13.4%) and C...H/H...C contacts (11.7%).
Robin Risken, Yasin Mehmet Kuzu, Annika Schmidt, Carsten Strohmann   +3 more
openaire   +3 more sources

Crystal-structure determination and Hirshfeld surface analysis of two new thiophene derivatives: (E)-N-{2-[2-(benzo[b]thiophen-2-yl)ethenyl]-5-fluorophenyl}benzenesulfonamide and (E)-N-{2-[2-(benzo[b]thiophen-2-yl)ethenyl]-5-fluorophenyl}-N-(but-2-yn-1-yl)benzenesulfonamide [PDF]

, 2023
S Madhan, M. NizamMohideen, Vinayagam Pavunkumar, Arasambattu K. Mohanakrishnan   +3 more
openalex   +1 more source

The enrichment ratio of atomic contacts in crystals, an indicator derived from the Hirshfeld surface analysis [PDF]

, 2014
Christian Jelsch, Krzysztof Ejsmont, Loïc Huder   +2 more
openalex   +1 more source