Results 241 to 250 of about 7,655,786 (300)

Large‐Scale Determination of Frontier Orbital Energies of Disordered Small‐Molecule Organic Semiconductors Using Exciplex Emission Spectra

Advanced Materials, EarlyView.
ABSTRACT Accurately knowing the frontier orbital energies of the structurally disordered small‐molecule organic semiconductors that are used in optoelectronic devices such as organic light‐emitting diodes is required to rationally improve their performance. Here, we show that these energies can be deduced with a large accuracy from the peak energies of
Christian B. McDonald, Hiroki Tomita, Giacomo Cotelli, Louka L. Brüll, Nanno G. de Rooij, Lucas R.L. Norg, Milo Clément, Reinder Coehoorn   +7 more
wiley   +1 more source

Serine/Threonine Protein Kinases as Attractive Targets for Anti-Cancer Drugs-An Innovative Approach to Ligand Tuning Using Combined Quantum Chemical Calculations, Molecular Docking, Molecular Dynamic Simulations, and Network-like Similarity Graphs. [PDF]

Molecules
Latosińska M, Latosińska JN.
europepmc   +1 more source

Phase Engineering of Nanomaterials (PEN): Evolution, Current Challenges, and Future Opportunities

Advanced Materials, EarlyView.
This review summarizes the synthesis, phase transition, advanced characterization spanning ex situ to in situ and operando techniques, and diverse applications of phase engineering of nanomaterials (PEN). It further outlines key challenges and future opportunities, such as phase stability, architecture control, and artificial intelligence (AI)‐driven ...
Ye Chen, Zhanxi Fan, Jingjie Ge, Qiyuan He, Zhuangchai Lai, Jiawei Liu, Chaoliang Tan, Hua Zhang   +7 more
wiley   +1 more source

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Multi-level parallelization of quantum-chemical calculations

The Journal of Chemical Physics, 2023
Strategies for multiple-level parallelizations of quantum-mechanical calculations are discussed, with an emphasis on using groups of workers for performing parallel tasks. These parallel programming models can be used for a variety ab initio quantum chemistry approaches, including the fragment molecular orbital method and replica-exchange molecular ...
Dmitri G. Fedorov, Buu Q. Pham
openaire   +2 more sources

Quantum chemical calculations on dissolution of dimethylformamide in ethaline

Journal of Molecular Graphics and Modelling, 2021
Deep-eutectic solvents (DESs) gained attention of researchers as green solvents. Making binary mixtures of DESs with appropriate cosolvents is a strategy to obtain more favorable mixtures. Here, structural features and hydrogen bonding (H-bonding) properties of binary mixtures containing ethaline (ETH) DES, (choline chloride (ChCl):2 ethylene glycol ...
Payam, Kalhor, Ommolbanin, Yarivand, Kumars, Seifpanahi-Shabani   +2 more
openaire   +2 more sources

Quantum chemical calculations of [NiFe] hydrogenase

Current Opinion in Chemical Biology, 2002
During the past five years, the metalloenzyme [NiFe] hydrogenase has increasingly attracted the interest of quantum chemists. In particular, different approaches have been applied to investigate the mechanism of the heterolytic splitting of molecular hydrogen. These theoretical studies have stimulated many new questions rather than given final answers.
Stein, M. ; https://orcid.org/0000-0001-7793-0052, Lubitz, W.   +1 more
openaire   +3 more sources

Methodology of quantum-chemical calculations

2023
This paper emphasizes the importance and complexity of quantum- chemical calculation in theoretical chemistry. Specialized quantum-chemical software, such as Gaussian09, GAMESS, and ORCA, are essential for the analysis of various properties such as geometric and electronic structures, thermochemistry, transition states, and others.
Natalia Bolocan, Iolanta Balan, Gheorghe Duca   +2 more
openaire   +1 more source

Quantum chemical calculations on FXeSiF

Chemical Physics Letters, 2001
Abstract Quantum chemical calculations on FXeSiF are reported. The equilibrium structure, energetics, harmonic and anharmonic vibrational frequencies, and an analysis of the nature of bonding, is presented. All calculations are made at the MP2 level, while energetics is also considered via single-point CCSD(T) calculations. Energetical considerations
Jan Lundell, Jaroslaw Panek, Zdzislaw Latajka   +2 more
openaire   +1 more source

Quantum chemical calculations on Si4H4

Journal of the Chemical Society, Chemical Communications, 1987
The ground state structure of Si4H4 is a cyclic bis(silanediyl)(SiSiH2)2; planar tetrasilacyclobuta-1,3-diene, however, does not correspond to a local minimum on the energy hypersurface.
Alexander F. Sax, Josef Kalcher
openaire   +1 more source

Quantum chemical calculations on thioridazine

International Journal of Quantum Chemistry, 1976
AbstractQuantum chemical CNDO/2 calculations for the conformational preference of the side chain of thioridazine as a function of angle indicated the crystallographically determined structure gave the lowest energy. There is also a small region of conformational flexibility within the first 90° of rotation of the side chain.
Joyce J. Kaufman, Ellen Kerman
openaire   +1 more source