Molecular insight into adsorption affinities of Carmustine drug on boron and nitrogen doped functionalized single-walled carbon nanotubes using density functional theory including dispersion correction calculations and molecular dynamics simulation

Density Functional ◽

Dynamics Simulation ◽

Dispersion Correction ◽

Functional Theory ◽

Nitrogen Doped ◽

Walled Carbon Nanotubes ◽

Insight Into

Molecular dynamics simulation and density functional theory insight into the cocrystal explosive of hexaazaisowurtzitane/nitroguanidine

International Journal of Quantum Chemistry ◽

10.1002/qua.25027 ◽

2015 ◽

Vol 116 (2) ◽

pp. 88-96 ◽

Cited By ~ 15

Author(s):

Xiong Ding ◽

Rui-Jun Gou ◽

Fu-De Ren ◽

Fa Liu ◽

Shu-Hai Zhang ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Dynamics Simulation ◽

Functional Theory ◽

Insight Into

How structural parameters affect the reactivity of saturated and non-saturated nitrogen-doped single-walled carbon nanotubes of different chiralities: a density functional theory approach

Structural Chemistry ◽

10.1007/s11224-014-0535-y ◽

2014 ◽

Vol 26 (3) ◽

pp. 761-771 ◽

Cited By ~ 4

Author(s):

M. Leonor Contreras ◽

Ignacio Villarroel ◽

Roberto Rozas

Keyword(s):

Carbon Nanotubes ◽

Density Functional ◽

Structural Parameters ◽

Theory Approach ◽

Functional Theory ◽

Nitrogen Doped ◽

Single Walled Carbon ◽

Investigation of Corrosion Inhibitors Adsorption on Metals Using Density Functional Theory and Molecular Dynamics Simulation

Corrosion Inhibitors ◽

10.5772/intechopen.84126 ◽

2019 ◽

Cited By ~ 1

Author(s):

Ambrish Singh ◽

Kashif R. Ansari ◽

Mumtaz A. Quraishi ◽

Yuanhua Lin

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Corrosion Inhibitors ◽

Dynamics Simulation ◽

Functional Theory

Molecular docking and molecular dynamics simulation studies to identify potent AURKA inhibitors: assessing the performance of density functional theory, MM-GBSA and mass action kinetics calculations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2019.1674695 ◽

2019 ◽

Vol 38 (14) ◽

pp. 4325-4335 ◽

Cited By ~ 6

Author(s):

Sathishkumar Chinnasamy ◽

Gurudeeban Selvaraj ◽

Aman Chandra Kaushik ◽

Satyavani Kaliamurthi ◽

Selvaraj Chandrabose ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Density Functional ◽

Mass Action ◽

Dynamics Simulation ◽

Simulation Studies ◽

Functional Theory ◽

Mass Action Kinetics

Density-functional-theory calculations of charged single-walled carbon nanotubes

Physical Review B ◽

10.1103/physrevb.66.115415 ◽

2002 ◽

Vol 66 (11) ◽

Cited By ~ 23

Author(s):

Ji Luo ◽

L.-M. Peng ◽

Z. Q. Xue ◽

J. L. Wu

Keyword(s):

Carbon Nanotubes ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Single Walled Carbon ◽

Molecular dynamics simulation of formamide in water using density functional theory and classical potentials

The Journal of Chemical Physics ◽

10.1063/1.479299 ◽

1999 ◽

Vol 111 (3) ◽

pp. 1117-1125 ◽

Cited By ~ 32

Author(s):

S. Chalmet ◽

M. F. Ruiz-López

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Dynamics Simulation ◽

Functional Theory

Density Functional Theory and Molecular Dynamics Simulation of Poly(dimethylsiloxane) Melts near Silica Surfaces

Macromolecules ◽

10.1021/ma051001k ◽

2005 ◽

Vol 38 (20) ◽

pp. 8562-8573 ◽

Cited By ~ 5

Author(s):

Shyamal K. Nath ◽

Amalie L. Frischknecht ◽

John G. Curro ◽

John D. McCoy

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Dynamics Simulation ◽

Functional Theory ◽

Silica Surfaces

Irradiation effects in single-walled carbon nanotubes: Density-functional theory based treatments

Computational Materials Science ◽

10.1016/j.commatsci.2014.06.015 ◽

2014 ◽

Vol 93 ◽

pp. 15-21 ◽

Cited By ~ 5

Author(s):

Chao Zhang ◽

Fei Mao ◽

Jinxia Dai ◽

Feng-Shou Zhang

Keyword(s):

Carbon Nanotubes ◽

Density Functional ◽

Irradiation Effects ◽

Functional Theory ◽

Single Walled Carbon ◽

A New Synthesized Schiff Base as Corrosion Inhibitor for Mild Steel in a HCl Medium: Experimental, Density Functional Theory and Molecular Dynamics Simulation Studies

Portugaliae Electrochimica Acta ◽

10.4152/pea.2021390504 ◽

2021 ◽

Vol 39 (5) ◽

pp. 349-379

Author(s):

I Kaabi ◽

T Douadi ◽

D Daoud ◽

S Amamra ◽

S Chafaa

Keyword(s):

Molecular Dynamics ◽

Schiff Base ◽

Density Functional ◽

Dynamics Simulation ◽

Simulation Studies ◽

Functional Theory ◽

Experimental Density ◽

Hcl Medium

Adsorption of M Species and M2 Dimers (M = Cu, Ag, and Au) on the Pristine and Defective Single-Walled Carbon Nanotubes: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/jp109098q ◽

2010 ◽

Vol 114 (49) ◽

pp. 21327-21337 ◽

Cited By ~ 8

Author(s):

Chan Inntam ◽

Jumras Limtrakul

Keyword(s):

Carbon Nanotubes ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Single Walled Carbon ◽