n -乙酰-苯丙酰胺(NAPA)微水化激发态计算的TD-DFT研究

IF 2.4 Q3 Computer Science Journal of Theoretical & Computational Chemistry Pub Date : 2023-01-01 DOI:10.4236/cc.2023.112003
M. Alauddin, Joya Dotta Ripa
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A TD-DFT Study for the Excited State Calculations of Microhydration of N-Acetyl-Phenylalaninylamide (NAPA)
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来源期刊
CiteScore
1.70
自引率
0.00%
发文量
0
审稿时长
3 months
期刊介绍: The Journal of Theoretical and Computational Chemistry (JTCC) is an international interdisciplinary journal aimed at providing comprehensive coverage on the latest developments and applications of research in the ever-expanding field of theoretical and computational chemistry. JTCC publishes regular articles and reviews on new methodology, software, web server and database developments. The applications of existing theoretical and computational methods which produce significant new insights into important problems are also welcomed. Papers reporting joint computational and experimental investigations are encouraged. The journal will not consider manuscripts reporting straightforward calculations of the properties of molecules with existing software packages without addressing a significant scientific problem. Areas covered by the journal include molecular dynamics, computer-aided molecular design, modeling effects of mutation on stability and dynamics of macromolecules, quantum mechanics, statistical mechanics and other related topics.
期刊最新文献
A TD-DFT Study for the Excited State Calculations of Microhydration of N-Acetyl-Phenylalaninylamide (NAPA) Design of New Thiadiazole Derivatives with Improved Antidiabetic Activity Designing Artemisinins with Antimalarial Potential, Combining Molecular Electrostatic Potential, Ligand-Heme Interaction and Multivariate Models In Silico Docking of Rhodanine Derivatives and 3D-QSAR Study to Identify Potent Prostate Cancer Inhibitors Mechanism of Degradation of Rice Starch Amylopectin by Oryzenin Using ONIOM Quantum Calculations [DFT/B3LYP/6-31+G(D, P): AM1]
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