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Publication date: August 2021Source: Computational and Theoretical Chemistry, Volume 1202Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - July 12, 2021 Category: Chemistry Source Type: research
Adsorption performance of boron nitride nanomaterials as effective drug delivery carriers for anticancer drugs based on density functional theory
Publication date: Available online 10 July 2021Source: Computational and Theoretical ChemistryAuthor(s): Xianxian Tu, Hong Xu, Chenyin Li, Xin Liu, Guohong Fan, Wenqi Sun (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - July 11, 2021 Category: Chemistry Source Type: research
First principles design novel D5 derivative dyes with excellent acceptors for highly efficient dye-sensitized solar cells
Publication date: Available online 10 July 2021Source: Computational and Theoretical ChemistryAuthor(s): Lanling Zhao, Guochen Wang, Yanbing Liu, Zhenqing Yang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - July 11, 2021 Category: Chemistry Source Type: research
The activation of B-H bonds in borohydride on Cu(100) and Cu(110) surfaces
Publication date: Available online 10 July 2021Source: Computational and Theoretical ChemistryAuthor(s): A. Akça, A.E. Genç, B. Kutlu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - July 11, 2021 Category: Chemistry Source Type: research
New Insight into the Spectroscopy of LaH by ab-initio Methods
Publication date: Available online 10 July 2021Source: Computational and Theoretical ChemistryAuthor(s): Joumana Assaf, Rima Assaf, Erica C.M. Nascimento (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - July 11, 2021 Category: Chemistry Source Type: research
Rotational (de-)excitation of oxophosphine (HPO) by collision with helium (He)
Publication date: September 2021Source: Computational and Theoretical Chemistry, Volume 1203Author(s): Houda El Hanini, Manel Naouai, Abdelhak Jrad, Faouzi Najar, Nejm-Eddine Jaidane (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - July 11, 2021 Category: Chemistry Source Type: research
Computational and theoretical study of Subphthalocyanine based derivatives by varying acceptors to increase the efficiency of organic solar cells
Publication date: Available online 9 July 2021Source: Computational and Theoretical ChemistryAuthor(s): Rida Tariq, Rasheed Ahmad Khera, Hummera Rafique, Urwah Azeem, Ayesha Naveed, Ali Raza Ayub, Javed Iqbal (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - July 9, 2021 Category: Chemistry Source Type: research
Contrasting roles of bond orbital interactions contributing to conformational stabilities of flavan-3-ol structures
Publication date: Available online 8 July 2021Source: Computational and Theoretical ChemistryAuthor(s): Nobuyuki Hayashi, Tomomi Ujihara, Hirotaka Ikeda (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - July 8, 2021 Category: Chemistry Source Type: research
Designing of benzodithiophene (BDT) based non-fullerene small molecules with favorable optoelectronic properties for proficient organic solar cells
Publication date: Available online 7 July 2021Source: Computational and Theoretical ChemistryAuthor(s): Alvina Rasool, Saba Zahid, Rao Aqil Shehzad, Muhammed Salim Akhter, Javed Iqbal (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - July 8, 2021 Category: Chemistry Source Type: research
Impact of oxygen adsorption on the electronic properties and contact type of a defective epitaxial graphene-SiC interface
Publication date: Available online 7 July 2021Source: Computational and Theoretical ChemistryAuthor(s): C. Pereyra Huelmo, Pablo A. Denis (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - July 8, 2021 Category: Chemistry Source Type: research
Structural Investigation for the low-lying Electronic States with Rovibrational Calculations of the Alkaline-Earth Fluoride Cations XF+ (X=Be, Mg, Ca)
Publication date: Available online 5 July 2021Source: Computational and Theoretical ChemistryAuthor(s): Nariman Abu el kher, Nayla El-Kork, Mahmoud Korek (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - July 6, 2021 Category: Chemistry Source Type: research
Rotational (de)excitation of oxophosphine (HPO) by collision with helium (He)
Publication date: Available online 6 July 2021Source: Computational and Theoretical ChemistryAuthor(s): Houda El Hanini, Manel Naouai, Abdelhak Jrad, Faouzi Najar, Nejm-Eddine Jaidane (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - July 6, 2021 Category: Chemistry Source Type: research
Properties of transitions between X3Σ–, A3Π, a1Δ, b1Σ+, and c1Π states of NH radicals
Publication date: Available online 6 July 2021Source: Computational and Theoretical ChemistryAuthor(s): Mingxin Zhou, Zunlue Zhu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - July 6, 2021 Category: Chemistry Source Type: research
Aminolysis and hydrolysis of an organophosphorus pesticide: A theoretical insight into the reaction mechanism for thio methyl parathion
Publication date: September 2021Source: Computational and Theoretical Chemistry, Volume 1203Author(s): Rong Chen, Liang Zhang, Xiaoling Luo, Guoming Liang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - July 3, 2021 Category: Chemistry Source Type: research
Theoretical Description of the Preferential Hydrolytic Deamination of Cytosine over Adenine
Publication date: Available online 2 July 2021Source: Computational and Theoretical ChemistryAuthor(s): James W. Mazzuca, Margaret C. Hanna, Colleen L. Loftus, Shaylee R. Seymour (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - July 2, 2021 Category: Chemistry Source Type: research