Results 141 to 150 of about 6,498 (218)

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

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

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

Synthesis, Crystal Structure, Hirshfeld Surfaces, Spectroscopic, Thermal and Dielectric Characterizations for the New Hybrid Material (C₇H₁₁N₂)₂ZnI₄. [PDF]

ACS Omega
Smii I, Ben Attia H, Abdelbaky MSM, García-Granda S, Dammak M.   +4 more
europepmc   +1 more source

Variations of heterometallic cores and magnetic properties in Co(iii)-Y/Ln isobutyrate clusters with <i>N</i>-butyldiethanolamine: from tetranuclear to octanuclear clusters. [PDF]

RSC Adv
Stati D, van Leusen J, Kravtsov VC, Chumakov Y, Kögerler P, Baca SG.   +5 more
europepmc   +1 more source

Tecovirimat-Related Substance: Characterization, Hirshfeld Analysis, Theoretical Study, In Silico Toxicity Assessment. [PDF]

Molecules
Wang F, Hu X, Zhang C, Luan L, Zhou Z, Liu Y.   +5 more
europepmc   +1 more source

Compressional Behavior of Naphthalene (C₁₀H₈) and Anthracene (C₁₄H₁₀) up to 50 GPa. [PDF]

ACS Omega
Zhou W, Li X, Akbar FI, Pakhomova A, Hanfland M, Dubrovinsky L, Dubrovinskaia N.   +6 more
europepmc   +1 more source

Diethylenetriamine-driven assembly of a dimeric cadmium bromide hybrid and an organic bromide salt: structural, vibrational, optical, <i>in silico</i> study and biological insights. [PDF]

RSC Adv
Ben Mahmoud I, Alghamdi MA, Lazreg Aref H, Mhadhbi N, Nasrallah HH, Guesmi A, Ben Hamadi N, Walha S, Costantino F, Naïli H.   +9 more
europepmc   +1 more source

Crystal structure and Hirshfeld surface analysis of luteolin dimethyl sulfoxide monosolvate. [PDF]

Acta Crystallogr E Crystallogr Commun
Xu J.
europepmc   +1 more source

Synthesis and zero-dimensional structure of a new lead-free organic-inorganic[(C₂H₅)₄N]₃Bi₂I₉ compound: a promising material for optoelectronic devices. [PDF]

RSC Adv
Elgahami H, Ben Brahim K, Hajlaoui S, Alamri MA, Corbel G, Oueslati A.   +5 more
europepmc   +1 more source