Results 141 to 150 of about 1,771,283 (231)

Methylhydrazine Lone‐Pair Engineering for Polar Lead‐Free Perovskite Enables Self‐Powered X‐Ray Detection

Small Science, Volume 5, Issue 5, May 2025.
Utilizing the organic cation MHy with 2s2 lone‐pair electrons, the chiral‐polar lead‐free perovskite MHy3Bi2I9 is constructed in the famous A3Bi2I9 system. The symmetry breaking ascribes to the asymmetric transmission from MHy to the Bi2I9 inorganic skeleton through hydrogen bonding.
Ruiqing Li, Jianbo Wu, Zeng‐Kui Zhu, Yaru Geng, Xinling Li, Yifei Wang, Bohui Xu, Zheshuai Lin, Junhua Luo   +8 more
wiley   +1 more source

Zwitterionic 1-{(1E)-[(4-hydroxyphenyl)iminio]methyl}naphthalen-2-olate: crystal structure and Hirshfeld surface analysis [PDF]

, 2017
Bhai R. Devika, C. R. Girija, Shalini Suresh, Mukesh M. Jotani, Edward R. T. Tiekink   +4 more
openalex   +1 more source

Organic Terahertz Generators with Wide Entire‐Molecular Phonon‐Free Range and Their Application in Broadband Terahertz Spectroscopy

Small Structures, Volume 6, Issue 5, May 2025.
Fluorinated organic crystals with orthogonal cation–anion dipole coupling generate significantly higher and broader THz waves (0.5−2.7 THz) than nonfluorinated benchmark counterparts with a smooth, dimple‐free spectrum. Their wide phonon‐free region (0.9–2.3 THz) enables sensitive detection of biologically important lactose in commercial infant ...
Yun‐Sang Lee, Chaeyoon Kim, Jungkwon OH, Woojin Yoon, Hoseop Yun, Mojca Jazbinsek, Fabian Rotermund, O‐Pil Kwon   +7 more
wiley   +1 more source

Analytical First Derivatives of the SCF Energy for the Conductor‐Like Polarizable Continuum Model With Non‐Static Radii

Journal of Computational Chemistry, Volume 46, Issue 11, April 30, 2025.
Derivation and implementation of the analytical gradients for the iSwiG CPCM model with general coordinate‐dependent radii. This is done using van der Waals cavities in combination with the DRACO scheme. ABSTRACT Within this work, we present the derivation and implementation of analytical gradients for the Gaussian‐switching (SwiG) Conductor‐like ...
Lukas Wittmann, Miquel Garcia‐Ratés, Christoph Riplinger   +2 more
wiley   +1 more source

Synthesis, crystal structure and Hirshfeld surface analysis of copper(II) complexes: DNA- and BSA-binding, molecular modeling, cell imaging and cytotoxicity

, 2016
Marzieh Anjomshoa, Masoud Torkzadeh‐Mahani, Jan Janczak, Corrado Rizzoli, Mehdi Sahihi, Farangis Ataei, Monireh Dehkhodaei   +6 more
openalex   +2 more sources

Crystal structure, Hirshfeld surface analysis and energy framework calculation of the first oxoanion salt containing 1,3-cyclohexanebis(methylammonium): [3-(azaniumylmethyl)cyclohexyl]methanaminium dinitrate [PDF]

, 2018
Hammouda Chebbi, Samia Mezrigui, Meriam Ben Jomaa, Mohamed Faouzi Zid   +3 more
openalex   +1 more source

Anion‐Responsive π‐Conjugated Macrocycles That Form Ordered Structures

Chemistry – An Asian Journal, Volume 20, Issue 8, April 17, 2025.
Anion‐responsive π‐conjugated macrocycles based on dipyrrolyldiketone boron complexes exhibited ordered structures owing to highly symmetrical geometries, as seen in the solid‐state ion‐pairing charge‐by‐charge assembly and the ion‐pair‐free 2D patterns in the solid/liquid interface.
Hiroki Horita, Hiroki Okano, Yoshihiro Kikkawa, Yohei Haketa, Hiromitsu Maeda   +4 more
wiley   +1 more source

Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E)-4-bromo-N′-(4-methoxybenzylidene)benzohydrazide [PDF]

, 2018
Kasthuri Balasubramani, G. Premkumar, Palaniyappan Sivajeyanthi, M. Jeevaraj, Bellarmin Edison, Toka Swu   +5 more
openalex   +1 more source

Hirshfeld surface analysis and crystal structure of 7-methoxy-5-methyl-2-phenyl-11,12-dihydro-5,11-methano-1,2,4-triazolo[1,5-c][1,3,5]benzoxadiazocine [PDF]

, 2018
Mustafa Kemal Gümüş, Sevgi Kansız, Necmi Dege, V.A. Kalibabchuk   +3 more
openalex   +1 more source

Crystal structure and Hirshfeld surface analysis of (E)-N-[(2-ethoxynaphthalen-1-yl)methylidene]-5,6,7,8-tetrahydronaphthalen-1-amine [PDF]

, 2018
Sevgi Kansız, Mustafa Macit, Necmi Dege, Galyna G. Tsapyuk   +3 more
openalex   +1 more source