Results 211 to 220 of about 100,963 (264)

Quantum Mechanics in Drug Discovery: A Comprehensive Review of Methods, Applications, and Future Directions. [PDF]

Int J Mol Sci
Niazi SK.
europepmc   +1 more source

Molecular modeling to simulation: insights into Gaussian QSAR, molecular docking, and DFT for identification of HDAC3 inhibitors for neurocognitive vascular dementia. [PDF]

Sci Rep
Halder D, Banerjee S, Biswas S, Adhikari N, Ghosh B.   +4 more
europepmc   +1 more source

Quantum neural networks meet federated learning for DNA mutation prediction. [PDF]

Comput Struct Biotechnol J
Messinis S, Rallis I, Temenos N, Kalogeras D, Kastis GA, Doulamis N, Protonotarios NE.   +6 more
europepmc   +1 more source

Theoretical insights into the optoelectronic and charge-transfer characteristics of 5-(1H-1,2,4-triazol-1-yl)-2-thiophenecarboxylic acid. [PDF]

J Comput Aided Mol Des
Kebiroglu MH.
europepmc   +1 more source

Bridging traditional and contemporary approaches in computational medicinal chemistry: opportunities for innovation in drug discovery. [PDF]

RSC Med Chem
de Oliveira AS.
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Proceeding on the riddles of ketene pyrolysis by applying ab initio quantum chemical computational methods in a detailed kinetic modeling study

Proceedings of the Combustion Institute, 2021
Abstract As ketene is a crucial intermediate for the high-temperature combustion of oxygenated hydrocarbons in general, an in-depth understanding of its chemistry is a fundamental requirement for the kinetic modeling of bio-based fuels. To gain a profound insight into the decomposition of ketene and subsequent reaction pathways high level ab initio ...
Heiko Minwegen, Malte Döntgen, Yann Fenard, Philipp Morsch, Karl Alexander Heufer   +4 more
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Computer-aided estimation of kinetic rate constant for degradation of volatile organic compounds by hydroxyl radical: An improved model using quantum chemical and norm descriptors

Chemical Engineering Science, 2022
Abstract The kinetic rate constant of volatile organic compounds (VOCs) degradation represents an important parameter, which is valuable for evaluating the degradation efficiency and ecological risk of pollutants. In this study, the multiple-linear-regression method using quantum chemical and norm descriptors is utilized to develop a room-temperature
Yajuan Shi, Jin-Jin Li, Qiang Wang, Qingzhu Jia, Fangyou Yan, Zheng-Hong Luo, Yin-Ning Zhou   +6 more
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Computational Tests of Quantum Chemical Models for Excited and Ionized States of Molecules with Phosphorus and Sulfur Atoms

The Journal of Physical Chemistry A, 2014
Time-dependent density functional theory (TD-DFT) and electron propagator theory (EPT) are used to calculate the electronic transition energies and ionization energies, respectively, of species containing phosphorus or sulfur. The accuracy of TD-DFT and EPT, in conjunction with various basis sets, is assessed with data from gas-phase spectroscopy.
David K, Hahn, Krishans, RaghuVeer, J V, Ortiz   +2 more
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