Results 221 to 229 of about 53,220 (229)

DFT insights into humic acid coordination of Cd(II) Cu(II) and Pb(II). [PDF]

Sci Rep
Elhaes H, Ibrahim MA.
europepmc   +1 more source

Halogen‐Bond Coupled Halogenated‐π‐Conjugation Enables Giant Birefringence in Hydrogen‐Bonded Organic Frameworks

Advanced Science, EarlyView.
The perfect crystal packing achieved via the halogen‐bond (XB) coupled halogenated‐π‐conjugation strategy effectively induces an ultrahigh birefringence (Δn = 0.97), which exhibits promising potential in polarization control and phase modulation.
Miao‐Bin Xu, Yun‐Xia Hu, Ming‐Chang Wang, Jia‐Jia Li, Jia‐Min Lian, Jin Chen, Ke‐Zhao Du   +6 more
wiley   +1 more source

Isolation of arylhalodiphosphenes: periodic trends in R-P[double bond, length as m-dash]P-X bonding (X = Cl, Br, I). [PDF]

Chem Sci
Wenger JS, Gaschik N, Rowe WJ, Crumpton AE, van IJzendoorn B, Mehta M.   +5 more
europepmc   +1 more source

Quantum chemical profiling of protein mutations via fragment-based DFT. [PDF]

Front Mol Biosci
Leyva A, Niazi MKK.
europepmc   +1 more source

Investigating the adsorption performance of CO₂, SO₂, NH₃ and CH₄ molecules on Sb₃(TM)O₆ (TM = Sc, Ti, V, Cr, Mn, Fe, Ni, and Co) clusters for gas-sensing applications. [PDF]

RSC Adv
Raza NZ, Majid A, Haider S, Alam K.
europepmc   +1 more source

Origin of the insulating phase and metal-insulator transition in the organic molecular solid <i>κ</i>-(BEDT-TTF)₂Cu₂(CN)₃. [PDF]

NPJ Comput Mater
Shin D, Pavošević F, Tancogne-Dejean N, Buzzi M, Boström EV, Rubio A.   +5 more
europepmc   +1 more source

Addition of Amine-Substituted Heteroaromatic Rings to Alkynyl Bridging Ligands to Generate Phosphorescent Emitters Incorporating Iridaimidazoles with Fused Heterocyclic Rings. [PDF]

Inorg Chem
Martín-Escura C, Oñate E, Oliván M, López AM.   +3 more
europepmc   +1 more source

Cocrystal Engineering of Organic Semiconductors for Photovoltaic Applications: Modeling Excited-State Properties of a Charge Transfer Cocrystal of a Dicarbazole Donor and a Fluoranil Acceptor. [PDF]

J Phys Chem C Nanomater Interfaces
Mandal A, Mohn CE, Görbitz CH, Roy A.
europepmc   +1 more source