Computational and Theoretical Chemistry

A theoretical study on the separation of CO2/CH4 through MFI zeolite

Publication date: Available online 6 August 2023Source: Computational and Theoretical ChemistryAuthor(s): Manjie Zhang, Weixing Qian, Hongfang Ma, Weiyong Ying, Haitao Zhang, Peiqing Yuan

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Ag-doped Monolayer and Bilayer Graphene for the Gas Sensor and Purifier of industrial oils

Publication date: Available online 5 August 2023Source: Computational and Theoretical ChemistryAuthor(s): Ebrahim Mohammadi-Manesh, Nader. Ahmadvand, Sadegh Rahmani

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Outstanding sensing property of Cu-substituted MoTe2 monolayer upon SF6 decomposed species from first-principles calculations

Publication date: Available online 9 August 2023Source: Computational and Theoretical ChemistryAuthor(s): Xiu Zhou, Jin Bai, Hao Cui, Tian Tian, Yan Luo, Lu Tian

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Editorial Board

Publication date: September 2023Source: Computational and Theoretical Chemistry, Volume 1227Author(s):

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Non-covalent interactions in biocompatible platforms for drug delivery: Mg2(olsalazine) Metal-Organic Framework with phenylethylamine, dopamine and sertraline

Publication date: Available online 9 August 2023Source: Computational and Theoretical ChemistryAuthor(s): Erika Medel, Jorge Garza, Ilich A. Ibarra, Ana Martínez, Rubicelia Vargas

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Hybridization of molecular docking studies with machine learning based QSAR model for prediction of xanthine oxidase activity

Publication date: September 2023Source: Computational and Theoretical Chemistry, Volume 1227Author(s): Nitish Kumar, Komalpreet Kaur, Preet Mohinder Singh Bedi

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Alloy and media effects on the ethanol partial oxidation catalyzed by bimetallic Pt6M (M = Co, Ni, Cu, Zn, Ru, Rh, Pd, Sn, Re, Ir, and Pt)

Publication date: October 2023Source: Computational and Theoretical Chemistry, Volume 1228Author(s): Nan Lu, Yixuan Wang

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Spectroscopic, structural and conformational investigations of the major constituent of the clove oil: Eugenol

Publication date: Available online 31 July 2023Source: Computational and Theoretical ChemistryAuthor(s): Rohit Kumar Yadav, Bhoopendra Yadav, R.A. Yadav

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Structure, energetics and vibrational spectra of small (CO)n clusters (n = 2-6): A quantum chemical investigation

Publication date: Available online 28 July 2023Source: Computational and Theoretical ChemistryAuthor(s): Binod Kumar Oram, Monu, Biman Bandyopadhyay

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations

Publication date: September 2023Source: Computational and Theoretical Chemistry, Volume 1227Author(s): Gideon A. Okon, Festus O. Ogungbemiro, Hitler Louis, Innocent Benjamin, Ernest C. Agwamba, Adedapo S. Adeyinka

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

A theoretical study on the separation of CO<sub>2</sub>/CH<sub>4</sub> through MFI zeolite

Computational and Theoretical Chemistry

Ag-doped Monolayer and Bilayer Graphene for the Gas Sensor and Purifier of industrial oils

Computational and Theoretical Chemistry

Outstanding sensing property of Cu-substituted MoTe<sub>2</sub> monolayer upon SF<sub>6</sub> decomposed species from first-principles calculations

Computational and Theoretical Chemistry

Editorial Board

Computational and Theoretical Chemistry

Non-covalent interactions in biocompatible platforms for drug delivery: Mg<sub>2</sub>(olsalazine) Metal-Organic Framework with phenylethylamine, dopamine and sertraline

Computational and Theoretical Chemistry

Hybridization of molecular docking studies with machine learning based QSAR model for prediction of xanthine oxidase activity

Computational and Theoretical Chemistry

Alloy and media effects on the ethanol partial oxidation catalyzed by bimetallic Pt<sub>6</sub>M (M = Co, Ni, Cu, Zn, Ru, Rh, Pd, Sn, Re, Ir, and Pt)

Computational and Theoretical Chemistry

Spectroscopic, structural and conformational investigations of the major constituent of the clove oil: Eugenol

Computational and Theoretical Chemistry

Structure, energetics and vibrational spectra of small (CO)<sub>n</sub> clusters (n = 2-6): A quantum chemical investigation

Computational and Theoretical Chemistry

Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations