Results 141 to 150 of about 17,639 (221)

Insights into impact of polar protic and aprotic solvents on bioactive features of 3-(Dimethylaminomethyl)-5-nitroindole: A DFT study and molecular dynamics simulations. [PDF]

PLoS One
Koyambo-Konzapa SJ, Vamhindi BSDR, Khudaykulov B, Sidhom PA, Khan S, Abdelbacki AMM, Abdelrahman AHM, Ibrahim MAA.   +7 more
europepmc   +1 more source

A New Robust 3D Cd(II) Coordination Polymer Engineered with Hexamethylenetetramine: Structure, Computational Insights, and Optical Properties. [PDF]

ACS Omega
Ouerghi Z, Guionneau P, Kefi R.
europepmc   +1 more source

Design and evaluation of indacenothienothiophene based functional materials for second and third order nonlinear optics properties via DFT approach. [PDF]

Sci Rep
Haq S, Khalid M, Braga AAC, Alhokbany N, Chen K.   +4 more
europepmc   +1 more source

Exploration of promising key electronic and nonlinear optical properties of bifluorenylidene based chromophores: a TD-DFT/DFT approach. [PDF]

Sci Rep
Shafiq I, Irshad I, Zahid R, Mahmood K, Ahmed S, Bullo S, Alhokbany N.   +6 more
europepmc   +1 more source

Status of QCD precision predictions for Drell-Yan rapidity distributions. [PDF]

Eur Phys J C Part Fields
Alekhin S, Amoroso S, Buonocore L, Huss A, Kallweit S, Kardos A, Michel J, Moch S, Petriello F, Rottoli L, Trócsányi Z, Wiesemann M.   +11 more
europepmc   +1 more source

Unraveling the NLO potential of isoquinoline functionalized chromophores via molecular modeling using DFT/TD-DFT approaches. [PDF]

Sci Rep
Shafiq I, Raza N, Dildar S, Bullo S.
europepmc   +1 more source

Tube-like Gold Clusters M₂@Au₁₇ ^q (M = W, Mo; q = 0, ±1): Structure, Electronic Property, and Optical Nonlinearity. [PDF]

ACS Omega
Nhat PV, Trang NTB, Dang MT, Thanh Si N, Thao TTN, Thao PTB, Nguyen MT.   +6 more
europepmc   +1 more source

Application of Elongation Method-Based Alternating Property Optimization: (Hyper)polarizability of Substituted Polyfuran. [PDF]

Molecules
Lin S, Orimoto Y, Aoki Y.
europepmc   +1 more source

Synthesis and characterization of fluorenone derivatives with electrical properties explored using density functional theory (DFT). [PDF]

Sci Rep
Farooq MU, Muneer M, Shahid A, Rehman MA, Ullah K, Murtaza G, Iqbal R, Iqbal J, Rahimi M.   +8 more
europepmc   +1 more source

Synergistic charge-transfer dynamics of novel pyridoquinazolindone-containing triphenylamine-based push-pull chromophores: from structural optimization to performance metrics in photovoltaic solar cells and static, dynamic, solvent-dependent nonlinear optical response applications. [PDF]

RSC Adv
Nadeem S, Anwar A, Khan MU, Hassan AU, Alrashidi KA.   +4 more
europepmc   +1 more source