Computational and Theoretical Chemistry This is an RSS file. You can use it to subscribe to this data in your favourite RSS reader or to display this data on your own website or blog.

Interpreting the nature of interactions in the inclusion complex of Danofloxacin, a third-generation fluoroquinolone with Cucurbit[7]uril: A Computational Study
Publication date: Available online 9 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Jalaja B Pandya, Pratik D Patel, Satyam M Shinde, Prafulla K Jha (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 9, 2021 Category: Chemistry Source Type: research

Hydrogen adsorption on Ge52−, Ge92− and Sn92− Zintl clusters: A DFT study
Publication date: May 2021Source: Computational and Theoretical Chemistry, Volume 1199Author(s): Hasnain Sajid, Sana Malik, Umer Rashid, Tariq Mahmood, Khurshid Ayub (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 9, 2021 Category: Chemistry Source Type: research

Effect of boron and nitrogen doping on mechanical and electronic properties of graphane under uni-axial strain conditions: A DFT study
Publication date: Available online 7 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Ravi Kumar, Neetu Goel, Mohd Riyaz, Shuchi Gupta (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 8, 2021 Category: Chemistry Source Type: research

Tight-binding Description of Semiconductive Conjugated Polymers
Publication date: Available online 7 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Hamze Mousavi, Samira Jalilvand, Jabbar Khodadadi, Mohadese Yousefvand (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 8, 2021 Category: Chemistry Source Type: research

Proton Transfer Free Energy and Enthalpy From Water to Methanol
Publication date: Available online 7 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Alhadji Malloum, Jeanet Conradie (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 8, 2021 Category: Chemistry Source Type: research

Computational study of the binding mode, action mechanism and potency of pregabalin through molecular docking and quantum mechanical descriptors
Publication date: Available online 6 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Lorena Maribel Meneses-Olmedo, Sebastian Cuesta Hoyos, Guillermo Salgado Morán, C. Patricio Muñoz, Lorena Gerli Candia, Luis H. Mendoza-Huizar, Assia Belhassan (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 7, 2021 Category: Chemistry Source Type: research

Structural Phase Diagram and Bonding Patterns of BxHy (x + y = 20) Binary Systems: A Theoretical Investigation
Publication date: Available online 4 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Chang Xu, Longjiu Cheng (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 5, 2021 Category: Chemistry Source Type: research

Optical And Structural Properties Of Cyanine Dyes Via Electronic Structure Calculations
Publication date: Available online 5 March 2021Source: Computational and Theoretical ChemistryAuthor(s): L.A. Galindo, O.P. Gomes, C. F. O. Graeff, A. Batagin-Neto (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 5, 2021 Category: Chemistry Source Type: research

H2O decomposition on Ir (111) surface with high-reactivity at room temperature: A first-principles study
Publication date: Available online 5 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Lu Gao, Pinghui Feng, Longchao Zhang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 5, 2021 Category: Chemistry Source Type: research

Catalytic hydrolysis mechanism of aminocarboxylester substrate by human carboxylesterase 1: a theoretical study on methylphenidate hydrolysis
Publication date: Available online 4 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Maocai Yan, Shuai Fan, Zhaoming Liu, Zhen Zhang, Chunyan Zhang, Jingchang Zhang, Zhaoyong Yang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 4, 2021 Category: Chemistry Source Type: research

Theoretical prediction of an NXeH4+ ion with N-Xe triple bond
Publication date: Available online 4 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Rui Zhao, Li Sheng, Kunqi Gao (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 4, 2021 Category: Chemistry Source Type: research

Hydrogen adsorption on Ge52-, Ge92- and Sn92- Zintl clusters: A DFT study
Publication date: Available online 2 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Hasnain Sajid, Sana Malik, Umer Rashid, Tariq Mahmood, Khurshid Ayub (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 2, 2021 Category: Chemistry Source Type: research

Identifying the Most Energetic Electrons in a Molecule: The Highest Occupied Molecular Orbital and the Average Local Ionization Energy
Publication date: Available online 2 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Felipe A. Bulat, Jane S. Murray, Peter Politzer (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 2, 2021 Category: Chemistry Source Type: research

QM study of carbon dioxide (CO2) and carbonyl sulfide (COS) degradation by cluster model of Carbonic anhydrase enzyme
Publication date: Available online 1 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Mina Ghiasi, Samira Gholami, Samira Nasiri (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 1, 2021 Category: Chemistry Source Type: research

Structural, energetic and vibrational properties of oxidized mercury in the gas and aqueous phases
Publication date: Available online 26 February 2021Source: Computational and Theoretical ChemistryAuthor(s): Sibgha Amin, Tabeen Asif, Marwa Khan, Edward Usinowicz, Debashree Mitra, Abu Asaduzzaman (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 26, 2021 Category: Chemistry Source Type: research