Prediction of the Formation and Stabilities of Energetic Salts and Ionic Liquids Based on ab Initio Electronic Structure Calculations

Keith E. Gutowski; John D. Holbrey; Robin D. Rogers; David A. Dixon

doi:10.1021/jp053985l

Prediction of the Formation and Stabilities of Energetic Salts and Ionic Liquids Based on ab Initio Electronic Structure Calculations

The Journal of Physical Chemistry B ◽

10.1021/jp053985l ◽

2005 ◽

Vol 109 (49) ◽

pp. 23196-23208 ◽

Cited By ~ 102

Author(s):

Keith E. Gutowski ◽

John D. Holbrey ◽

Robin D. Rogers ◽

David A. Dixon

Keyword(s):

Electronic Structure ◽

Ionic Liquids ◽

Ab Initio ◽

Electronic Structure Calculations ◽

Energetic Salts ◽

Structure Calculations ◽

Ab Initio Electronic Structure

Ab Initio Electronic Structure Calculations by Auxiliary-Field Quantum Monte Carlo

Handbook of Materials Modeling ◽

10.1007/978-3-319-44677-6_47 ◽

2020 ◽

pp. 123-149

Author(s):

Shiwei Zhang

Keyword(s):

Monte Carlo ◽

Electronic Structure ◽

Ab Initio ◽

Quantum Monte Carlo ◽

Electronic Structure Calculations ◽

Auxiliary Field ◽

Structure Calculations ◽

Ab Initio Electronic Structure

Grid Enabled High Level ab initio Electronic Structure Calculations for the N2+N2 Exchange Reaction

Computational Science and Its Applications – ICCSA 2012 - Lecture Notes in Computer Science ◽

10.1007/978-3-642-31125-3_29 ◽

2012 ◽

pp. 371-386 ◽

Cited By ~ 2

Author(s):

Marco Verdicchio ◽

Leonardo Pacifici ◽

Antonio Laganà

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Exchange Reaction ◽

Electronic Structure Calculations ◽

High Level ◽

Structure Calculations ◽

Ab Initio Electronic Structure

Conformational Characteristics of Poly(oxymethylene) Based upon ab Initio Electronic Structure Calculations

The Journal of Physical Chemistry ◽

10.1021/j100087a041 ◽

1994 ◽

Vol 98 (36) ◽

pp. 9078-9082 ◽

Cited By ~ 8

Author(s):

Grant D. Smith ◽

Richard L. Jaffe ◽

Do Y. Yoon

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Electronic Structure Calculations ◽

Structure Calculations ◽

Ab Initio Electronic Structure

Ab initio electronic structure calculations and optical properties of ordered and disordered Ni3Al

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2011.02.071 ◽

2011 ◽

Vol 509 (17) ◽

pp. 5230-5237 ◽

Cited By ~ 11

Author(s):

Altaf Hussain ◽

Sitaram Aryal ◽

Paul Rulis ◽

M. Arshad Choudhry ◽

Jun Chen ◽

...

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Ab Initio ◽

Electronic Structure Calculations ◽

Structure Calculations ◽

Ab Initio Electronic Structure

Ab initio electronic-structure calculations on the Nb/Cu multilayer system

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/3/39/011 ◽

1991 ◽

Vol 3 (39) ◽

pp. 7651-7662 ◽

Cited By ~ 4

Author(s):

H van Leuken ◽

A Lodder

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Electronic Structure Calculations ◽

Multilayer System ◽

Structure Calculations ◽

Ab Initio Electronic Structure

CASSCF and CASPT2 Ab Initio Electronic Structure Calculations Find Singlet Methylnitrene Is an Energy Minimum

Journal of the American Chemical Society ◽

10.1021/ja9907257 ◽

2000 ◽

Vol 122 (6) ◽

pp. 1098-1101 ◽

Cited By ~ 31

Author(s):

Carl R. Kemnitz ◽

G. Barney Ellison ◽

William L. Karney ◽

Weston Thatcher Borden

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Electronic Structure Calculations ◽

Energy Minimum ◽

Structure Calculations ◽

Ab Initio Electronic Structure

Initiation of Electro-Oxidation of CO on Pt Based Electrodes at Full Coverage Conditions Simulated by Ab Initio Electronic Structure Calculations

The Journal of Physical Chemistry B ◽

10.1021/jp037951u ◽

2004 ◽

Vol 108 (28) ◽

pp. 9888-9892 ◽

Cited By ~ 13

Author(s):

Barry D. Dunietz ◽

Nenad M. Markovic ◽

Phil N. Ross ◽

Martin Head-Gordon

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Electronic Structure Calculations ◽

Oxidation Of Co ◽

Full Coverage ◽

Electro Oxidation ◽

Structure Calculations ◽

Ab Initio Electronic Structure

A comparative study of molecular hydroxides of element 113 (I) and its possible analogs: Ab initio electronic structure calculations

Chemical Physics Letters ◽

10.1016/j.cplett.2015.08.017 ◽

2015 ◽

Vol 638 ◽

pp. 21-24 ◽

Cited By ~ 4

Author(s):

Yuriy Demidov ◽

Andréi Zaitsevskii

Keyword(s):

Electronic Structure ◽

Comparative Study ◽

Ab Initio ◽

Electronic Structure Calculations ◽

Structure Calculations ◽

Ab Initio Electronic Structure

Conformational Characteristics of Dimethoxymethane Based upon ab Initio Electronic Structure Calculations

The Journal of Physical Chemistry ◽

10.1021/j100087a040 ◽

1994 ◽

Vol 98 (36) ◽

pp. 9072-9077 ◽

Cited By ~ 26

Author(s):

Grant D. Smith ◽

Richard L. Jaffe ◽

Do Y. Yoon

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Electronic Structure Calculations ◽

Structure Calculations ◽

Ab Initio Electronic Structure

AB INITIO ELECTRONIC STRUCTURE CALCULATIONS ON DODECAHEDRAL CLUSTERS OF TWENTY WATER MOLECULES AND THEIR GAS-PHASE CLATHRATES WITH ALKALI METAL CATIONS

International Journal of Modern Physics B ◽

10.1142/s0217979292001754 ◽

1992 ◽

Vol 06 (23n24) ◽

pp. 3687-3693 ◽

Cited By ~ 8

Author(s):

J. Cioslowski ◽

A. Nanayakkara

Keyword(s):

Electronic Structure ◽

Alkali Metal ◽

Ab Initio ◽

Gas Phase ◽

Metal Cations ◽

Electronic Structure Calculations ◽

Water Molecules ◽

Alkali Metal Cations ◽

Structure Calculations ◽

Ab Initio Electronic Structure