Results 1 to 10 of about 144,953 (251)

Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation [PDF]

arXiv
The dipole moment is a crucial molecular property linked to a molecular system's bond polarity and overall electronic structure. To that end, the electronic dipole moment, which results from the electron density of a system, is often used to assess the accuracy and reliability of new electronic structure methods.
arxiv  

Measuring excitation-energy transfer with a real-time time-dependent density functional theory approach

, 2013
We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from time-dependent ...
Appel, Heiko, Di Ventra, Massimiliano, Hofmann, Dirk, Kümmel, Stephan   +3 more
core   +1 more source

Synthesis, characterization, DFT studies, and molecular modeling of azo dye derivatives as potential candidate for trypanosomiasis treatment

Chemical Physics Impact, 2022
This research aims to synthesize four compounds (CMP1, CMP2, CMP3 and CMP4) and determine their suitability for the formulation of the drugs for the treatment of sleeping sickness caused by Trypanosoma cruzi, a vector-borne parasitic disease, commonly ...
Ernest C. Agwamba, Akaninyene D. Udoikono, Hitler Louis, Esther U. Udoh, Innocent Benjamin, Azuaga T. Igbalagh, Henry O. Edet, Emmanuel U. Ejiofor, Ugi B. Ushaka   +8 more
doaj  

Initial Study of the Effect of Substrates on Tetrahydrozoline and its Nano-Constituent Drugs

International Journal of New Chemistry, 2016
In this paper, the effect of halogen compounds on tetrahedrozoline with nanosized fullerene was investigated. First, the structures of Tetrahydrozoline on a fully vectorized nanoclay were optimized with halogen compounds on carbon 69 (R-X: X = F, Cl, Br;
Mohammad Amin Gholipour
doaj   +1 more source

Graphene Straintronics by Molecular Trapping [PDF]

arXiv
Here, we report on controlling strain in graphene by trapping molecules at the graphene-substrate interface, leveraging molecular dipole moments. Spectroscopic and transport measurements show that strain correlates with the dipole moments of trapped molecules, with a dipole range of 1.5 D to 4.9 D resulting in a 50-fold increase in strain and a ...
arxiv  

Microwave Spectrum, Intramolecular Hydrogen Bond, Dipole Moment and Centrifugal Distortion of 2-Fluoropropanol. [PDF]

, 1982
Ole-Anders Braathen, K.-M. Marstokk, Harald Møllendal, Ragnhild Seip, Jan Almløf, Knut Fægri, Eivind Kvåle, Hans Peter Lüthi, Birgitte E. R. Schilling, Kjell Taugbøl, S. J. Cyvín   +10 more
openalex   +1 more source

CARCINOGENICIDADE DE HIDROCARBONETOS POLICÍCLICOS AROMÁTICOS

Química Nova
The assessment of the carcinogenic potential of polycyclic aromatic hydrocarbons (PAH) is obtained by a principal component analysis (PCA) and quantitative structure-activity relationship (QSAR) using hydrophobic (LogP), stereo and electronic parameters (
Douglas L. Bernardo, Karina A. Barros, Renato C. Silva, Antonio C. Pavão   +3 more
doaj   +1 more source

Electronic redistribution around oxygen atoms in silicate melts by ab initio molecular dynamics simulation

, 2011
The structure around oxygen atoms of four silicate liquids (silica, rhyolite, a model basalt and enstatite) is evaluated by ab initio molecular dynamics simulation.
Alfè, Allwardt, Ashbrook, B. Guillot, Bachelet, Bader, Becke, Benoit, Car, Charpentier, Clark, Clark, Courtial, de Koker, de Koker, Dirken, Guillot, Hawthorne, Heaton, Hohenberg, Hudon, Hutter, Ispas, Karki, Karki, Kleinman, Knoche, Kohn, Lee, Lee, Lee, Lee, Lee, Lee, Lee, Levien, Liu, Marzari, Mulliken, Mysen, N. Sator, Neuville, R. Vuilleumier, Resta, Rotenberg, Saksaengwijit, Saksaengwijit, Sarnthein, Silvestrelli, Silvestrelli, Silvestrelli, Stebbins, Stebbins, Stixrude, Taniguchi, Troullier, Vanderbilt, Vermillion, Vuilleumier, Wan, Wannier, Wu, Wu   +62 more
core   +1 more source

Self-assembly mechanism study of Xiaoqu Baijiu in the distillation and condensation stage

International Journal of Food Properties
The presented work proposes that the self-assembly of amphiphilic compounds in Xiaoqu Baijiu occurs at the distillation and condensation stage of Chinese Baijiu production for the first time.
Ruicong Liu, Xinyue Jiang, Yulin Zheng, Guodong Jiang, Shengzhi Yang, Xiang Cheng, Yuqun Xie   +6 more
doaj   +1 more source

Relationship between the Bond Dipole Moment and Bond Angle of Polar Molecules [PDF]

, 2016
Jing-Si CAO, WEI Mei-Ju, Feiwu Chen
openalex   +1 more source