Sage Journals: Discover world-class research

Retricted access

Research article

First published 2022-04-08

Homo pair formations of thiobarbituric acid: DFT calculations and QTAIM analysis

Leila Fatahiyan, Afshin Taghva Manesh, Nasrin Masan Abadi

Main Group Chemistry

Retricted access

Research article

First published 2014-1

AIM-UC: An application for QTAIM analysis

D. Vega, D. Almeida

Journal of Computational Methods in Sciences and Engineering

Retricted access

Research article

First published

Quantum chemical studies on cocsuline using density functional theory and its docking into dihydrofolate reductase receptor

Ambrish Kumar Srivastava, Abhishek Kumar, Neeraj Misra

Main Group Chemistry

Retricted access

Research article

First published 2022-07-12

DFT and TD-DFT study of adsorption behavior of Zejula drug on surface of the B 12 N 12 nanocluster

Ebrahim Balali, Sara Sandi, Masoome Sheikhi [...]

Main Group Chemistry

Retricted access

Research article

First published 2022-07-12

Encapsulation of anticancer drug Ibrance into the CNT(8,8-7) nanotube: A study based on DFT method

Ziba Tavakoli, Masoome Sheikhi, Siyamak Shahab [...]

Main Group Chemistry

Retricted access

Research article

First published 2022-04-08

Interaction of cisplatin anticancer drug with C 20 bowl: DFT investigation

Reza Ghiasi, Alireza Valizadeh

Main Group Chemistry

Retricted access

Research article

First published 2022-07-12

A detailed kinetic study on the tautomerization reactions of barbituric acid: A combined DFT-QTAIM analysis

Narjes Hajali, Afshin Taghva Manesh, Ahmad Seif

Main Group Chemistry

Retricted access

Research article

First published 2022-07-12

Investigating a promising iron-doped graphene sensor for SO 2 gas: DFT calculations and QTAIM analysis

Li Haoyu, Reza Karimi

Main Group Chemistry

Retricted access

Research article

First published 2022-04-08

Adsorption of doxepin drug on the surface of B 12 N 12 and Al 12 N 12 nanoclusters: DFT and TD-DFT perspectives

Ebrahim Balali, Sanaz Davatgaran, Masoome Sheikhi [...]

Main Group Chemistry

Retricted access

Research article

First published 2024-11

Theoretical investigation of the adsorption behavior of dibenzothiophene molecule on the surface of the pristine boron nitride nanosheet

Mehrnoosh Khaleghian, Masoome Sheikhi, Siyamak Shahab [...]

Main Group Chemistry

Search results