In Silico Alkaline Hydrolysis of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: Density Functional Theory Investigation

Alkaline Hydrolysis ◽

In Silico ◽

Density Functional ◽

Functional Theory ◽

Position-specific isotope effects during alkaline hydrolysis of 2,4-dinitroanisole resolved by compound-specific isotope analysis, 13C NMR, and density-functional theory

Chemosphere ◽

10.1016/j.chemosphere.2021.130625 ◽

2021 ◽

pp. 130625

Author(s):

Chunlei Wang ◽

Linnea J. Heraty ◽

Adam F. Wallace ◽

Changjie Liu ◽

Xiaoqiang Li ◽

...

Keyword(s):

13C Nmr ◽

Alkaline Hydrolysis ◽

Density Functional ◽

Isotope Effects ◽

Isotope Analysis ◽

Functional Theory ◽

Compound Specific Isotope Analysis ◽

Hydrogen transfer effect and reaction mechanism for catalytic hydrolysis of HCN in ionic liquids: A density functional theory study

Chemical Engineering Journal ◽

10.1016/j.cej.2018.05.056 ◽

2018 ◽

Vol 348 ◽

pp. 630-636 ◽

Cited By ~ 9

Author(s):

Xin Song ◽

Ping Ning ◽

Kai Li ◽

Xin Sun ◽

Chi Wang ◽

...

Keyword(s):

Ionic Liquids ◽

Reaction Mechanism ◽

Density Functional ◽

Hydrogen Transfer ◽

Transfer Effect ◽

Catalytic Hydrolysis ◽

Functional Theory ◽

Two dimensional porous frameworks of graphyne family as therapeutic delivery vehicles for Idarubicin biomolecule in silico: Density functional theory and molecular dynamics simulation

Journal of Molecular Liquids ◽

10.1016/j.molliq.2020.114334 ◽

2020 ◽

Vol 319 ◽

pp. 114334

Author(s):

Mahnaz Shahabi ◽

Heidar Raissi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

In Silico ◽

Density Functional ◽

Dynamics Simulation ◽

Two Dimensional ◽

Functional Theory ◽

Therapeutic Delivery ◽

Delivery Vehicles

ChemInform Abstract: Density Functional Theory Study of Gas Phase Hydrolysis of Titanium Tetrachloride.

ChemInform ◽

10.1002/chin.201046001 ◽

2010 ◽

Vol 41 (46) ◽

pp. no-no

Author(s):

Ani K. John ◽

S. Savithri ◽

Kunduchi P. Vijayalakshmi ◽

Cherumuttahu H. Suresh

Keyword(s):

Gas Phase ◽

Density Functional ◽

Titanium Tetrachloride ◽

Functional Theory ◽

3D QSAR Pharmacophore Modeling, in Silico Screening, and Density Functional Theory (DFT) Approaches for Identification of Human Chymase Inhibitors

International Journal of Molecular Sciences ◽

10.3390/ijms12129236 ◽

2011 ◽

Vol 12 (12) ◽

pp. 9236-9264 ◽

Cited By ~ 48

Author(s):

Mahreen Arooj ◽

Sundarapandian Thangapandian ◽

Shalini John ◽

Swan Hwang ◽

Jong Keun Park ◽

...

Keyword(s):

In Silico ◽

Density Functional ◽

3D Qsar ◽

Pharmacophore Modeling ◽

In Silico Screening ◽

Functional Theory

Identification of novel histone deacetylase 1 inhibitors by combined pharmacophore modeling, 3D-QSAR analysis, in silico screening and Density Functional Theory (DFT) approaches

Journal of Molecular Structure ◽

10.1016/j.molstruc.2016.06.082 ◽

2016 ◽

Vol 1125 ◽

pp. 391-404 ◽

Cited By ~ 7

Author(s):

Sanjay K. Choubey ◽

Richard Mariadasse ◽

Santhosh Rajendran ◽

Jeyakanthan Jeyaraman

Keyword(s):

Histone Deacetylase ◽

In Silico ◽

Density Functional ◽

3D Qsar ◽

Pharmacophore Modeling ◽

In Silico Screening ◽

Functional Theory ◽

Qsar Analysis ◽

Histone Deacetylase 1

ChemInform Abstract: A Density Functional Theory Study of the Gas-Phase Hydrolysis of Dinitrogen Pentoxide

ChemInform ◽

10.1002/chin.200003001 ◽

2010 ◽

Vol 31 (3) ◽

pp. no-no

Author(s):

James A. Snyder ◽

Denise Hanway ◽

Julio Mendez ◽

Alan J. Jamka ◽

Fu-Ming Tao

Keyword(s):

Gas Phase ◽

Density Functional ◽

Functional Theory ◽

Dinitrogen Pentoxide ◽

Kinetics, mechanism and density functional theory calculations on base hydrolysis of α-amino acid esters catalyzed by [Pd(AEMP)(H2O)2]2+ (AEMP = 2-(2-aminoethyl)-1-methylpyrrolidine)

Reaction Kinetics Mechanisms and Catalysis ◽

10.1007/s11144-020-01734-7 ◽

2020 ◽

Vol 129 (2) ◽

pp. 613-626

Author(s):

Mohamed M. Shoukry ◽

Mohamed R. Shehata ◽

Mona S. Ragab ◽

Dušan Ćorćić ◽

Ralph Puchta ◽

...

Keyword(s):

Amino Acid ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Base Hydrolysis ◽

Amino Acid Esters ◽

Functional Theory ◽

Hydrolysis Of ◽

Acid Esters

Concerted SN 2 mechanism for the hydrolysis of acid chlorides: comparisons of reactivities calculated by the density functional theory with experimental data

Journal of Physical Organic Chemistry ◽

10.1002/poc.1790 ◽

2010 ◽

Vol 24 (6) ◽

pp. 480-491 ◽

Cited By ~ 19

Author(s):

Ferenc Ruff ◽

Ödön Farkas

Keyword(s):

Experimental Data ◽

Density Functional ◽

Acid Chlorides ◽

Functional Theory ◽

The Density Functional Theory ◽

Density Functional Theory Study of Gas Phase Hydrolysis of Titanium Tetrachloride

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.20100001 ◽

2010 ◽

Vol 83 (9) ◽

pp. 1030-1036 ◽

Cited By ~ 10

Author(s):

Ani K. John ◽

S. Savithri ◽

Kunduchi P. Vijayalakshmi ◽

Cherumuttathu H. Suresh

Keyword(s):

Gas Phase ◽

Density Functional ◽

Titanium Tetrachloride ◽

Functional Theory ◽