Results 151 to 160 of about 1,195,244 (259)

Ab initio data-analytics study of carbon-dioxide activation on semiconductor oxide surfaces [PDF]

The excessive emissions of carbon dioxide (CO2) into the atmosphere threaten to shift the CO2 cycle planet-wide and induce unpredictable climate changes.
Ghiringhelli, L., Illas, F., Levchenko, S., Mazheika, A., Scheffler, M., Valero, R., Vines, F., Wang, Y.   +7 more
core   +1 more source

Hirshfeld Surface Analysis for Investigation of Intermolecular Interaction of Molecular Crystals

International Journal of Organic Chemistry, 2023
Shintaro Suda, A. Tateno, Daisuke Nakane, T. Akitsu   +3 more
semanticscholar   +1 more source

Crystal structure, Hirshfeld surface analysis, calculations of crystal voids, interaction energy and energy frameworks as well as density functional theory (DFT) calculations of 3-[2-(morpholin-4-yl)ethyl]-5,5-diphenylimidazolidine-2,4-dione [PDF]

Houda Lamssane, Amal Haoudi, Badr Eddine Kartah, Ahmed Mazzah, Joel T. Mague, Tuncer Hökelek, Youssef Kandri Rodi, Nada Kheira Sebbar   +7 more
openalex   +1 more source

QuickFF: a program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input [PDF]

, 2015
Addicoat, Allinger, Allinger, Amirjalayer, Arstad, Barone, Bayly, Becke, Becke, Bolton, Bristow, Bultinck, Bureekaew, Burger, Burger, Cacelli, Charifson, Colon, Cornell, Coudert, Cramer, Düren, Frisch, Frisch, Garberoglio, Ghysels, Ghysels, Grimme, Grimme, Hirshfeld, Huang, Jorgensen, Jorgensen, Karra, Kollman, Kraft, Krishnan, Kuang, Leach, Lee, Li, Liu, Liu, Llewellyn, Llewellyn, Loiseau, MacKerell, MacKerell, MacKerell, Maple, Mayne, Mayo, McLean, O'Boyle, Pera-Titus, Piccini, Ramsahye, Rappé, Salles, Salles, Salles, Somers, Sousa, Stavitski, Tafipolsky, Vanduyfhuys, Vanommeslaeghe, Verstraelen, Walker, Wang, Wehring, Weiner, Weiner, Wilmer, Yang, Yot, Zhao, Zhao, Zygmunt   +78 more
core   +2 more sources

Synthesis, crystal structure, Hirshfeld surface analysis, and energy framework of bis{3-(4-bromophenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}nickel(II) methanol disolvate and comparison with its chloro-substituted analogue [PDF]

Kateryna Znovjyak, Sergiu Shova, S.O. Nikitin, Yurii S. Moroz, Oksana Tananaiko, Sergey O. Malinkin, Maksym Seredyuk   +6 more
openalex   +1 more source

Synthesis, spectroscopic studies, X-ray crystal structure and Hirshfeld surface analysis of unprecedented symmetrical trans-alpha,alpha '-bis(diphenylphosphoryl)cycloalkanol derivatives

, 2019
Jebli, Nejib, Stevens, Christian, Touil, Soufiane, Van Hecke, Kristof   +3 more
core   +1 more source

Crystal structure and Hirshfeld surface analysis of 3-(bromomethyl)-2-[1,2-dibromo-2-(6-nitrobenzo[d][1,3]dioxol-5-yl)ethyl]-1-(phenylsulfonyl)-1H-indole chloroform 0.585-solvate [PDF]

, 2023
Nagaraj Achyuta, Kanagasabai Somarathinam, Pavunkumar Vinayagam, Arasambattu K. Mohanakrishnan, N. Gautham, K. Gunasekaran   +5 more
openalex   +1 more source

Imidobis(tetraphenylphosphinato)lanthanoid(III) complexes: Synthesis by oxidative protolysis, and redox transmetallation/protolysis, structural studies and Hirshfeld surface analysis

Shalini Rangarajan, Owen A. Beaumont, Maravanji S. Balakrishna, Glen B. Deacon, Victoria L. Blair   +4 more
openalex   +2 more sources

Crystal structure and Hirshfeld surface analysis of 2-(4-amino-6-phenyl-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene)malononitrile dimethylformamide hemisolvate [PDF]

, 2022
Ibadulla Mahmudov, Zeliha Atioğlu, Mehmet Akkurt, Yusif Abdullayev, Afsun Sujayev, Ajaya Bhattarai   +5 more
openalex   +1 more source

A Hirshfeld Surface Analysis and Crystal Structure of 2’-[1-(2-Fluoro-Phenyl)-1H-tetrazol-5-Yl]-4-Methoxy-Biphenyl-2-Carbaldehyde

, 2013
S. Madan Kumar, B. C. Manjunath, Gejjalagere S. Lingaraju, Muneer Abdoh, Maralinganadoddi P. Sadashiva, N.K. Lokanath   +5 more
openalex   +2 more sources