Results 111 to 120 of about 1,035,532 (286)

General and Class Specific Models for Prediction of Soil Sorption Using Various Physicochemical Descriptors

, 2002
Diverse chemical descriptors were explored for use in QSAR models aimed to screen the soil sorption potential of organic compounds. The descriptors included logP, HyperChem QSARProperties descriptors, a combination of connectivity indices, geometrical ...
Hermens, Joop L M, Maran, Uko, Fara, Dan, Andersson, Patrik,, Karelson, Mati   +4 more
core   +1 more source

Orbital Geometry‐Governed Response of Pressure‐Tunable Quantum Defects in hBN

Advanced Functional Materials, EarlyView.
Defects in hBN act as ultrasensitive quantum manometers when the energy of the intradefect optical transitions is modified by lattice compression. The orbital geometry of the electron wave functions governs how electron hopping and Coulomb interactions react uniquely to the reduction of the van der Waals gap and in‐plane compression, leading to robust ...
Magdalena Grzeszczyk, Danis I. Badrtdinov, Kenji Watanabe, Takashi Taniguchi, Cyrus E. Dreyer, Malte Rösner, Maciej Koperski   +6 more
wiley   +1 more source

Quantum chemical and molecular modeling studies of twenty therapeutic nucleosides and nucleoside analogues

Naturally occurring and synthetic, chemically modified nucleosides and nucleoside analogues are suggested to be effective therapeutic agents against different diseases, especially viral diseases, and cancer.
Ansuman, Lahiri, Joanna, Sarzynska, Indrajit, Deb, Nivedita, Dutta   +3 more
core   +1 more source

Ultracold Molecules: The Effect of Electromagnetic Fields [PDF]

, 2010
There is great interest within the physics and chemistry communities in the properties of ultracold molecules. Electromagnetic fields can be used to create, trap, and modify the collisional dynamics of ultracold molecules, and thus the properties of ...
Wallis, Alisdair Owen Garnett, WALLIS, ALISDAIR,OWEN,GARNETT   +1 more
core  

Titanium Suboxides Responsible for Electronic Anomaly Near Room Temperature in the Ti3C2Tx MXene

Advanced Functional Materials, EarlyView.
Our multi‐technique study reveals that the near‐room‐temperature anomaly in Ti3C2Tx MXene is linked to titanium suboxide nanodomains, including Ti3O5, embedded within the MXene host. Their temperature‐driven transformation provides an alternative explanation to solvent‐ and swelling‐based models and offers new insight into the thermally activated ...
Bence G. Márkus, Bradlee J. McIntosh, Lili Vajtai, Anna Nyáry, Sándor H. Sipos, Nirmal J. Ghimire, Ferenc Simon, László Forró, Dávid Beke   +8 more
wiley   +1 more source

Exciton Binding Energy of Phosphorescent Emitter Molecules in Organic Light‐Emitting Diodes

Advanced Functional Materials, EarlyView.
Energy level alignment is key to efficient OLED design, yet determining LUMO energies remains challenging. A methodology based on field‐induced dissociation and kinetic Monte Carlo simulations is presented to extract LUMO energies of iridium‐based phosphorescent emitters from their exciton binding energy.
Hiroki Tomita, Lucas R. L. Norg, Patrick Diederen, Clint van Hoesel, Christ H. L. Weijtens, Peter A. Bobbert, Reinder Coehoorn   +6 more
wiley   +1 more source

Ultrasensitive Anti‐Stokes Luminescence Thermometry in Transition Metal Dichalcogenide Monolayers

Advanced Functional Materials, EarlyView.
We demonstrate a highly sensitive nanothermometer using anti‐Stokes photoluminescence, also known as photoluminescence upconversion (UPL), in monolayer tungsten disulfide. A strong resonantly enhanced UPL is observed, confirming the central role of optical phonons in the PL upconversion mechanism.
Sharada Nagarkar, Fahrettin Sarcan, Elanur Hut, Emiliano R. Martins, Stuart A. Cavill, Thomas F. Krauss, Yue Wang   +6 more
wiley   +1 more source

Synthesis and pharmacological activity of various organic and inorganic salts of phenyl derivatives of imidazobenzimidazole

Research Results in Pharmacology
Introduction: The creation of new opioid analgesics that are devoid of the main undesirable effects – euphoria, respiratory depression, tolerance – is an important task for the treatment of pain syndrome.
Olga N. Zhukovskaya, Natalya V. Eliseeva, Pavel M. Vassiliev, Gleb V. Pridvorov, Olesya Yu. Grechko, Anatoly S. Morkovnik, Alexander A. Spasov   +6 more
doaj   +1 more source

Quantum Chemical Modelling of Enzymatic and Organometallic Reactions

, 2021
In this thesis, density functional theory (DFT) is employed in the study of two enzymes and two organometallic systems. First, the natural reaction mechanism, as well as the enantioselective formation of α-hydroxyketones catalysed by two thiamine diphosphate (ThDP)- dependent enzymes, namely benzoylformate decarboxylase (BFDC) and 2-succinyl-5 ...
openaire   +2 more sources

Chlorination‐Enabled Oxygen Control and Dual‐Sulfur Source Aided Trap Passivation to Unlock 8.24% Efficient Sb2S3 Photovoltaic Devices

Advanced Functional Materials, EarlyView.
This work demonstrates a scalable, low‐temperature synthesis strategy that combines a thioacetamide (TA)‐based dual sulfur source with CdS chlorination, enabling the formation of high‐quality Sb2S3 with a reduced open‐circuit voltage loss, resulting in improved device efficiency.
Vijay C. Karade, Namuna Adhikari, Samietha S. Kumar, Alisha Adhikari, Vamsi Borra, Prabodika N. Kaluarachchi, Tingting Zhu, Tyler Brau, Rohini Kanase, Ebin Bastola, Xavier Mathew, Abasi Abudulimu, Adam B. Phillips, Michael J. Heben, Zhaoning Song, Yanfa Yan, Randy J. Ellingson   +16 more
wiley   +1 more source