Results 151 to 160 of about 6,498 (218)

Polarizabilities of Atoms in Molecules: Choice of the Partitioning Scheme and Applications for Secondary Interactions. [PDF]

Molecules
Macchi P.
europepmc   +1 more source

Experimental and computational analyses for elucidation of structural, electronic, thermal, and vibrational properties of ethionamide crystal. [PDF]

Sci Rep
Bezerra RDS, Alves KEDS, Viana JR, da Silva LM, Lage MR, Lang R, Dos Santos AO, Souto EB, de Oliveira Neto JG.   +8 more
europepmc   +1 more source

Synthesis, characterization, and hydrogen bonding analysis of copper complexes with acetate bridging: insights into interactions in crystal networks. [PDF]

Sci Rep
Mirtamizdoust B, Karamad A, Mojtabazade F, Hosein-Monfared H, Bikas R.   +4 more
europepmc   +1 more source

Chemistry in solids: extending the Hirshfeld-I method [PDF]

, 2012
Bultinck, Patrick, Van Driessche, Isabel, Vanpoucke, Danny   +2 more
core   +1 more source

Charge-enhanced pyridyl trifluoroborate organocatalysts: crystal structures and reactivity. [PDF]

Acta Crystallogr C Struct Chem
Lovstedt A, Dempsey SH, Kass S.
europepmc   +1 more source

New Zinc(II) Coordination Compound with 1,10-Phenanthroline and Maleate: Comprehensive Structural Analysis, Periodic-DFT Calculations, and Evaluation of Biological Potential. [PDF]

ACS Omega
de Oliveira Neto JG, Viana JR, Valerio ARP, da Silva Neto OC, da Silva LFL, Ayala AP, Souto EB, Dos Santos AO, Lang R.   +8 more
europepmc   +1 more source

Crystal structure and Hirshfeld surface analysis of the coordination compound di-aqua-[5,10,15,20-tetra-kis-(4-chloro-phen-yl)porphyrinato-κ⁴ <i>N</i>]magnesium(II). [PDF]

Acta Crystallogr E Crystallogr Commun
Alamri MA.
europepmc   +1 more source

Correlated structural, vibrational and dielectric properties of the [(C₄H₉)₄N]₂CoBr₄ compound: origin of low-frequency polarization. [PDF]

RSC Adv
Briki R, Ben Brahim K, Ben Gzaiel M, Alsobai NA, Rekik W, Oueslati A.   +5 more
europepmc   +1 more source

Crystal structure and Hirshfeld surface analysis of 2,6-bis-[4-(eth-oxy-carbon-yl)-5-methyl-pyrazol-1-yl]pyridine. [PDF]

Acta Crystallogr E Crystallogr Commun
Krokhmaliuk Y, Fetyukhin VM, Davydenko YM, Vynohradov OS, Pavlenko VO, Apostu MO.   +5 more
europepmc   +1 more source

Permanent electrostatic moments through the lens of atoms: assessing variational Hirshfeld methods. [PDF]

RSC Adv
van Zyl M, Castillo-Orellana C, Pujal L, Heidar-Zadeh F.   +3 more
europepmc   +1 more source