Results 241 to 250 of about 7,558,016 (299)
Computation‐Less, Bias‐Free, and Ultra‐Broadband Photodetector for On‐Chip Edge Extraction
Advanced Materials, EarlyView.A computation‐less, bias‐free, and ultra‐broadband photodetector directly converts local optical‐intensity gradients into signed photocurrents through a position‐dependent bi‐directional photoresponse. This intrinsic physical sensing mechanism enables single‐pixel edge extraction from the near‐infrared to the long‐wave infrared at room temperature ...
Jintao Fu +8 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]
MoleculesLatosińska M, Latosińska JN.
europepmc +1 more source
Advanced Materials, EarlyView.This study demonstrates the combination of magnetic nanoparticles and functional blowing agents into supraparticles. Upon induction heating, they actuate via rapid gas generation or extensive volume expansion. These supraparticles lift up to 25 000 times their own mass and rapidly open cured epoxy resins, providing a versatile strategy for fast micron ...
Leoni Luthardt +3 more
wiley +1 more source
Some of the next articles are maybe not open access.
Related searches:
Related searches:
Quantum chemical calculations of [NiFe] hydrogenase
Current Opinion in Chemical Biology, 2002During 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 +1 more
openaire +3 more sources
Quantum Mechanical Calculations to Chemical Accuracy
Science, 1991Full configuration-interaction (FCI) calculations have given an unambiguous standard by which the accuracy of theoretical approaches of incorporating electron correlation into molecular structure calculations can be judged. In addition, improvements in vectorization of programs, computer technology, and algorithms now permit a systematic study of the ...
C W, Bauschlicher, S R, Langhoff
openaire +2 more sources
Multi-level parallelization of quantum-chemical calculations
The Journal of Chemical Physics, 2023Strategies 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, 2021Deep-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 +2 more
openaire +2 more sources
Methodology of quantum-chemical calculations
2023This 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 +2 more
openaire +1 more source
Quantum chemical calculations on FXeSiF
Chemical Physics Letters, 2001Abstract 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 +2 more
openaire +1 more source
Quantum chemical calculations on Si4H4
Journal of the Chemical Society, Chemical Communications, 1987The 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