Computational and Theoretical Chemistry

An ab initio study of the effect of hydration on the vibrational spectrum of hydrogen arsenate ion

Publication date: September 2022Source: Computational and Theoretical Chemistry, Volume 1215Author(s): Cory C. Pye, Tinofadzwa Chiome, Barbara L. Goodall

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Quantum chemical design of near-infrared retinal-based pigments and evaluating their vibronic/electronic properties

Publication date: September 2022Source: Computational and Theoretical Chemistry, Volume 1215Author(s): Shabnam Borji, Morteza Vahedpour

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Electronic properties and chemical reactivity of biogenic amine neurotransmitters in gas and solution phase: A DFT study

Publication date: September 2022Source: Computational and Theoretical Chemistry, Volume 1215Author(s): Annette Mariya Tedy, Kuppusamy Chandru, Tuhin Pradhan

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Putrescine adsorption on pristine and Cu-decorated B12N12 nanocages: A density functional theory study

Publication date: September 2022Source: Computational and Theoretical Chemistry, Volume 1215Author(s): Adilson Luís Pereira Silva, Augusto César Azevedo Silva, Jaldyr de Jesus Gomes Varela Júnior

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Adsorption of glyphosate on graphene and functionalized graphenes: A DFT study

Publication date: September 2022Source: Computational and Theoretical Chemistry, Volume 1215Author(s): Juan Pablo Mojica-Sánchez, Víctor Manuel Langarica-Rivera, Kayim Pineda-Urbina, Jorge Nochebuena, Gururaj Kudur Jayaprakash, Zeferino Gómez Sandoval

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Can N2O act as a catalyst in the Atmosphere? A case study for the oxidation of CO by Criegee intermediate (CH2OO)

Publication date: September 2022Source: Computational and Theoretical Chemistry, Volume 1215Author(s): Vishva Jeet Anand, Amit Kumar, Pradeep Kumar

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Diffusion equation analysis of collisional energy transfer between highly excited molecules and a bath gas

Publication date: September 2022Source: Computational and Theoretical Chemistry, Volume 1215Author(s): Mikhail L. Strekalov

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

The drug delivery of hydrea anticancer by a nanocone-oxide: Computational assessments

Publication date: September 2022Source: Computational and Theoretical Chemistry, Volume 1215Author(s): Mustafa M. Kadhim, Nazanin Sheibanian, Danial Ashoori, Maryam Sadri, Bahareh Tavakoli-Far, Ramona Khadivi, Reza Akhavan-Sigari

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Spin and orbital magnetism of exohedral fullerene doped with single transition metal atom (Sc-Ni): A relativistic density functional theory study

Publication date: September 2022Source: Computational and Theoretical Chemistry, Volume 1215Author(s): M. Hemati Chegeni, R. Boostani-Poor, J. Jalilian

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Similarity and dissimilarity between water and methanol in solvent effects on the spectroscopic properties of aniline: Molecular dynamics and time-dependent DFT studies

Publication date: September 2022Source: Computational and Theoretical Chemistry, Volume 1215Author(s): Takumi Watanabe, Kazuhiko Ohashi

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

An ab initio study of the effect of hydration on the vibrational spectrum of hydrogen arsenate ion

Computational and Theoretical Chemistry

Quantum chemical design of near-infrared retinal-based pigments and evaluating their vibronic/electronic properties

Computational and Theoretical Chemistry

Electronic properties and chemical reactivity of biogenic amine neurotransmitters in gas and solution phase: A DFT study

Computational and Theoretical Chemistry

Putrescine adsorption on pristine and Cu-decorated B<sub>12</sub>N<sub>12</sub> nanocages: A density functional theory study

Computational and Theoretical Chemistry

Adsorption of glyphosate on graphene and functionalized graphenes: A DFT study

Computational and Theoretical Chemistry

Can N<sub>2</sub>O act as a catalyst in the Atmosphere? A case study for the oxidation of CO by Criegee intermediate (CH<sub>2</sub>OO)

Computational and Theoretical Chemistry

Diffusion equation analysis of collisional energy transfer between highly excited molecules and a bath gas

Computational and Theoretical Chemistry

The drug delivery of hydrea anticancer by a nanocone-oxide: Computational assessments

Computational and Theoretical Chemistry

Spin and orbital magnetism of exohedral fullerene doped with single transition metal atom (Sc-Ni): A relativistic density functional theory study

Computational and Theoretical Chemistry

Similarity and dissimilarity between water and methanol in solvent effects on the spectroscopic properties of aniline: Molecular dynamics and time-dependent DFT studies