Computational & theoretical chemistry

Keyphrases

Publications

volume 1224, 2023

Spencer Haisha, Hien M Nguyen, H Bernhard Schlegel
Stereoselective glycosylation reactions with 2-deoxyglucose: a computational study of some catalysts. Computational & theoretical chemistry 1224 (2023)

volume 1222, 2023

E Deniz Tekin
Investigation of the effects of N -Acetylglucosamine on the stability of the spike protein in SARS-CoV-2 by molecular dynamics simulations. Computational & theoretical chemistry 1222 (2023)
E Deniz Tekin
Investigation of the effects of N -Acetylglucosamine on the stability of the spike protein in SARS-CoV-2 by molecular dynamics simulations. Computational & theoretical chemistry 1222 (2023)
E Deniz Tekin
Investigation of the effects of N -Acetylglucosamine on the stability of the spike protein in SARS-CoV-2 by molecular dynamics simulations. Computational & theoretical chemistry 1222 (2023)
E Deniz Tekin
Investigation of the effects of N -Acetylglucosamine on the stability of the spike protein in SARS-CoV-2 by molecular dynamics simulations. Computational & theoretical chemistry 1222 (2023)
E Deniz Tekin
Investigation of the effects of N -Acetylglucosamine on the stability of the spike protein in SARS-CoV-2 by molecular dynamics simulations. Computational & theoretical chemistry 1222 (2023)
E Deniz Tekin
Investigation of the effects of N -Acetylglucosamine on the stability of the spike protein in SARS-CoV-2 by molecular dynamics simulations. Computational & theoretical chemistry 1222 (2023)

volume 1217, 2022

Afiya Akter Piya, Tanvir Ahmed, Md Abdul Khaleque, Kabir Ahmed, Siraj Ud Daula Shamim
Trivalent and pentavalent atoms doped boron nitride nanosheets as Favipiravir drug carriers for the treatment of COVID-19 using computational approaches. Computational & theoretical chemistry 1217 (2022)

2021

Enrico Margiotta, Célia Fonseca Guerra
SARS-CoV spike proteins can compete for electrolytes in physiological fluids according to structure-based quantum-chemical calculations. Computational & theoretical chemistry (2021)

volume 1204, 2021

S Anil Kumar, B L Bhaskar
Preliminary investigation of drug impurities associated with the anti-influenza drug Favipiravir - An insilico approach. Computational & theoretical chemistry 1204 (2021)

volume 1199, 2021

Hasan Cubuk, Mehmet Ozbil, Pinar Cakir Hatir
Computational analysis of functional monomers used in molecular imprinting for promising COVID-19 detection. Computational & theoretical chemistry 1199 (2021)

volume 1125, 2018

Eamonn F Healy
Visualizing the molecular wave function in σ-coordinated complexes. Computational & theoretical chemistry 1125 (2018)

volume 1099, 2016

David R Koes, John K Vries
Error assessment in molecular dynamics trajectories using computed NMR chemical shifts. Computational & theoretical chemistry 1099 (2016)

volume 1035, 2014

Doug Achan, Lou Massa, Viraht Sahni
Wigner High Electron Correlation Regime in Nonuniform Electron Density Systems: Kinetic and Correlation-Kinetic Aspects. Computational & theoretical chemistry 1035 (2014)

volume 1005, 2012

Grażyna Karpińska, Jan Cz Dobrowolski
On constitutional isomers and tautomers of oxadiazolones and their mono- and disulfur analogues (C2H2N2XY; X, Y = S, O). Computational & theoretical chemistry 1005 (2012)

volume 997, 2012

Dustin Wayne Demoin, Yawen Li, Silvia S Jurisson, Carol A Deakyne
Method and Basis Set Analysis of Oxorhenium(V) Complexes for Theoretical Calculations. Computational & theoretical chemistry 997 (2012)

volume 990, 2011

Nadya Kobko, Mateusz Marianski, Amparo Asensio, Robert Wieczorek, J J Dannenberg
A Density Functional Theory Evaluation of Hydrophobic Solvation: Ne, Ar and Kr in a 50-Water Cluster. Implications for the Hydrophobic Effect. Computational & theoretical chemistry 990 (2011)