Risultati della ricerca - "density functional theory"

From Density Functional Theory to Conceptual Density Functional Theory and Biosystems di Paul Geerlings

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Density Functional Theory

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Density Functional Theory Recent Advances, New Perspectives and Applications

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Density Functional Theory Calculations

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Sensing of Letrozole Drug by Pure and Doped Boron Nitride Nanoclusters: Density Functional Theory Calculation di Afsoon Behmanesh, Farshid Salimi, Gholamreza Ebrahimzadeh-Rajaei

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Electrochemical Characterization of Central Action Tricyclic Drugs by Voltammetric Techniques and Density Functional Theory Calculations di Edson Silvio Batista Rodrigues, Isaac Yves Lopes de Macêdo, Larissa Lesley da Silva Lima, Douglas Vieira Thomaz, Carlos Eduardo Peixoto da Cunha, Mayk Teles de Oliveira, Nara Ballaminut, Morgana Fernandes Alecrim, Murilo Ferreira de Carvalho, Bruna Guimarães Isecke, Karla Carneiro de Siqueira Leite, Fabio Bahls Machado, Freddy Fernandes Guimarães, Ricardo Menegatti, Vernon Somerset, Eric de Souza Gil

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Tanshinone-I for the treatment of uterine fibroids: Molecular docking, simulation, and density functional theory investigations di Abhishek Tiwari, Varsha Tiwari, Ajay Sharma, Deependra Singh, Manju Singh Rawat, Tarun Virmani, Reshu Virmani, Girish Kumar, Manish Kumar, Abdulsalam Alhalmi, Omar M. Noman, Ramzi A. Mothana, Mohammad Alali

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Solvation and Aggregation of Meta-Aminobenzoic Acid in Water: Density Functional Theory and Molecular Dynamics Study di Etienne Gaines, Devis Di Tommaso

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Application of density functional theory for evaluating the mechanical properties and structural stability of dental implant materials di Ravinder Singh Saini, Seyed Ali Mosaddad, Artak Heboyan

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Triboelectric Charging Properties of the Functional Groups of Common Pharmaceutical Materials Using Density Functional Theory Calculations di James R. Middleton, Mojtaba Ghadiri, Andrew J. Scott

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Evaluation of Density Functional Theory-Generated Data for Infrared Spectroscopy of Novel Psychoactive Substances Using Unsupervised Learning di Christiano dos Santos, Aline Thais Bruni

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Potential antioxidant and antiradical agents from Allium ascalonicum: Superoxide dismutase and density functional theory in silico studies di Dwipa Ajiati, Dadan Sumiarsa, Meiny Faudah Amin, Dikdik Kurnia

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A Density Functional Theory and Information-Theoretic Approach Study of Interaction Energy and Polarizability for Base Pairs and Peptides di Dongbo Zhao, Shubin Liu, Dahua Chen

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Density functional theory (DFT), molecular docking, and xanthine oxidase inhibitory studies of dinaphthodiospyrol S from Diospyros kaki L di Tareq Abu-Izneid, Abdur Rauf, Zubair Ahmad, Abdul Wadood, Khurshid Ayub, Naveed Muhammad, Yahya S. Al-Awthan, Maria Maqbool, Omar S. Bahattab, Hassan A. Hemeg, Saima Naz, Dorota Formanowicz

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Conformational Analysis, Molecular Structure and Solid State Simulation of the Antiviral Drug Acyclovir (Zovirax) Using Density Functional Theory Methods di Margarita Clara Alvarez-Ros, Mauricio Alcolea Palafox

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Quantitative Structure-Activity Relationship (QSAR) study of a series of 2-thioarylalkyl benzimidazole derivatives by The Density Functional Theory (DFT) di Digré Ekozias Béké, Mawa Koné, Fatogoma Diarrasouba

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A Human Feedback Strategy for Photoresponsive Molecules in Drug Delivery: Utilizing GPT-2 and Time-Dependent Density Functional Theory Calculations di Junjie Hu, Peng Wu, Shiyi Wang, Binju Wang, Guang Yang

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Synthesis, characterization, cytotoxic screening, and density functional theory studies of new derivatives of quinazolin-4(3H)-one Schiff bases di Rezvan Rezaee Nasab, Farshid Hassanzadeh, Ghadam Ali Khodarahmi, Mahmoud Mirzaei, Mahboubeh Rostami, Ali Jahanian-Najaf abadi

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The study of density functional theory on selected functionalized MWCNTs as adsorbent of methylene blue / Nashita Aliah Fahira Ahmad Fadzil and Marina Mokhtar di Ahmad Fadzil, Nashita Aliah Fahira, Mokhtar, Marina

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Theoretical investigation of cyclooxygenase inhibition property of several non-steroidal anti-inflammatory drugs by density functional theory calculations and molecular docking studies di Atena Najdian, Amirhossein Sakhteman, Maryam Mortazavi, Hossein Sadeghpour, Massoud Amanlou

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