Results 161 to 170 of about 7,655,786 (300)

Quantum chemical calculations of nicotine and caffeine molecule in gas phase and solvent using DFT methods. [PDF]

Heliyon, 2022
Rijal R, Sah M, Lamichhane HP, Mallik HS.   +3 more
europepmc   +1 more source

Selenium‐Integrated Cyanine Dye With Enhanced Photophysical Properties for Optoacoustic‐Guided Cancer Imaging and Therapy

Advanced Functional Materials, EarlyView.
This study introduces selenium‐integrated cyanine dye (Se‐Cyn), with superior photostability, absorption, and photothermal efficiency, outperforming ICG in NIR window. Its nanoparticle form remains stable in water, accumulates in tumors, and enables strong optoacoustic imaging and effective phototherapy outcomes.
Divyesh Shelar, Snehal Salunkhe, Tony Fröhlich, Uwe Klemm, Pia Anzenhofer, Birgit Rathkolb, Martin Hrabě de Angelis, Oliver Plettenburg, Michael Sattler, Sudesh T. Manjare, Vipul Gujrati, Vasilis Ntziachristos   +11 more
wiley   +1 more source

Mn(II) Complex with Rutin-Spectral Characteristic, Quantum-Chemical Calculations, Antioxidant and α-Amylase Inhibitory Activity. [PDF]

Materials (Basel)
Kozłowski M, Kalinowska M, Samsonowicz M, Świderski G, Kalska-Szostko B.   +4 more
europepmc   +1 more source

Combined NMR Spectroscopy and Quantum-Chemical Calculations in Fluorescent 1,2,3-Triazole-4-carboxylic Acids Fine Structures Analysis. [PDF]

Int J Mol Sci, 2023
Safronov NE, Kostova IP, Palafox MA, Belskaya NP.   +3 more
europepmc   +1 more source

Efficient Magnetization Switching Driven by Orbital Torque in Light 3d Transition‐Metal Nitrides

Advanced Functional Materials, EarlyView.
Efficient magnetization switching is demonstrated through orbital torque generated from light 3d transition‐metal nitride. Transition‐metal nitrides are established as effective sources of orbital angular momentum for current‐induced switching, highlighting their potential for low‐power next‐generation orbitronic devices beyond conventional heavy‐metal‐
Gaurav K. Shukla, Yoshio Miura, Mayank K. Singh, Shinji Isogami   +3 more
wiley   +1 more source

Identification and In Silico Selection of Novel Antioxidant Peptides from Asian Swamp Eel Bone: Quantum Chemical Calculations, Molecular Docking, and Zebrafish Model Validation. [PDF]

Antioxidants (Basel)
Wang X, Zhang J, Chen B, Wang X, Bhullar KS, Yang Y, Liu H, Wang L, Cai C, Zhou W.   +9 more
europepmc   +1 more source

The Equilibrium Molecular Structure of Cyclic (Alkyl)(Amino) Carbene Copper(I) Chloride via Gas-Phase Electron Diffraction and Quantum Chemical Calculations. [PDF]

Molecules, 2023
Belyakov AV, Altova EP, Rykov AN, Sharanov PY, Shishkov IF, Romanov AS.   +5 more
europepmc   +1 more source

Introducing quantum chemistry in chemical engineering curriculum

, 2018
Due to the wide and the ever-increasing strategic applications of quantum chemistry in chemical industries, it is important to introduce chemical engineering students to illustrative case studies that deploy molecular modeling in the design of reactors ...
Dlugogorski, B.Z., Altarawneh, M.
core  

Modulation of Surface‐Associated Transport in (Bi1‐xSbx)2Te3 via Battery‐ Inspired Solid‐State Iontronic Gating

Advanced Functional Materials, EarlyView.
Iontronic gating in a battery‐inspired device modulates the relative weight of surface‐associated and bulk‐like transport fingerprints in (Bi1‐xSbx)2Te3, resulting in phenomenological valve‐like transport behavior. The strongest WAL‐associated coherent transport signatures emerge near the transport‐defined carrier compensation regime at ultra‐low gate ...
Gabriel Vinicius de Oliveira Silva, Reza Asadi, He Ren, Rabiul Islam, Jagadeesh Moodera, Guo‐Xing Miao   +5 more
wiley   +1 more source

A Comprehensive Dataset of Chemical Reactions Covering Second and Third Row Elements with Million-Scale Quantum Chemical Calculations. [PDF]

Sci Data
Lee K, Kang S, Kang B, Son WJ, Lee S, Kim DS, Kim WY.   +6 more
europepmc   +1 more source