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Neeraj Rai
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Transferable potentials for phase equilibria. 7. Primary, secondary, and tertiary amines, nitroalkanes and nitrobenzene, nitriles, amides, pyridine, and pyrimidine
CD Wick, JM Stubbs, N Rai, JI Siepmann
The Journal of Physical Chemistry B 109 (40), 18974-18982, 2005
2422005
Transferable potentials for phase equilibria. 9. Explicit hydrogen description of benzene and five-membered and six-membered heterocyclic aromatic compounds
N Rai, JI Siepmann
The Journal of Physical Chemistry B 111 (36), 10790-10799, 2007
2282007
Transferable potentials for phase equilibria. 8. United-atom description for thiols, sulfides, disulfides, and thiophene
N Lubna, G Kamath, JJ Potoff, N Rai, JI Siepmann
The Journal of Physical Chemistry B 109 (50), 24100-24107, 2005
1382005
Role of silanol group in Sn-beta zeolite for glucose isomerization and epimerization reactions
N Rai, S Caratzoulas, DG Vlachos
ACS catalysis 3 (10), 2294-2298, 2013
1372013
Cassandra: An open source Monte Carlo package for molecular simulation
JK Shah, E Marin‐Rimoldi, RG Mullen, BP Keene, S Khan, AS Paluch, ...
Journal of computational chemistry 38 (19), 1727-1739, 2017
1152017
Transferable potentials for phase equilibria. 10. Explicit-hydrogen description of substituted benzenes and polycyclic aromatic compounds
N Rai, JI Siepmann
The Journal of Physical Chemistry B 117 (1), 273-288, 2013
1072013
Thermal Study of Accumulation of Conformational Disorders in the Self-Assembled Monolayers of C8 and C18 Alkanethiols on the Au(111) Surface
N Prathima, M Harini, N Rai, RH Chandrashekara, KG Ayappa, ...
Langmuir 21 (6), 2364-2374, 2005
822005
Vapor–liquid coexistence and critical behavior of ionic liquids via molecular simulations
N Rai, EJ Maginn
The Journal of Physical Chemistry Letters 2 (12), 1439-1443, 2011
772011
Critical behaviour and vapour-liquid coexistence of 1-alkyl-3-methylimidazolium bis (trifluoromethylsulfonyl) amide ionic liquids via Monte Carlo simulations
N Rai, EJ Maginn
Faraday discussions 154, 53-69, 2012
682012
Pressure dependence of the Hildebrand solubility parameter and the internal pressure: Monte Carlo simulations for external pressures up to 300 MPa
N Rai, JI Siepmann, NE Schultz, RB Ross
The Journal of Physical Chemistry C 111 (43), 15634-15641, 2007
592007
A high-spin ground-state donor-acceptor conjugated polymer
AE London, H Chen, MA Sabuj, J Tropp, M Saghayezhian, N Eedugurala, ...
Science advances 5 (5), eaav2336, 2019
512019
Development and application of effective pairwise potentials for UO 2 n+, NpO 2 n+, PuO 2 n+, and AmO 2 n+ (n= 1, 2) ions with water
V Pomogaev, SP Tiwari, N Rai, GS Goff, W Runde, WF Schneider, ...
Physical Chemistry Chemical Physics 15 (38), 15954-15963, 2013
512013
Force field development for actinyl ions via quantum mechanical calculations: an approach to account for many body solvation effects
N Rai, SP Tiwari, EJ Maginn
The Journal of Physical Chemistry B 116 (35), 10885-10897, 2012
482012
Monte Carlo simulations of 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB): Pressure and temperature effects for the solid phase and vapor-liquid phase equilibria
N Rai, D Bhatt, JI Siepmann, LE Fried
The Journal of chemical physics 129 (19), 194510, 2008
482008
Composition-directed Fe X Mo 2− XP bimetallic catalysts for hydrodeoxygenation reactions
DJ Rensel, J Kim, V Jain, Y Bonita, N Rai, JC Hicks
Catalysis Science & Technology 7 (9), 1857-1867, 2017
462017
Application of the TraPPE force field for predicting the Hildebrand solubility parameters of organic solvents and monomer units
N Rai, AJ Wagner, RB Ross, JI Siepmann
Journal of chemical theory and computation 4 (1), 136-144, 2008
442008
Wide Potential Window Supercapacitors Using Open‐Shell Donor–Acceptor Conjugated Polymers with Stable N‐Doped States
K Wang, L Huang, N Eedugurala, S Zhang, MA Sabuj, N Rai, X Gu, ...
Advanced Energy Materials 9 (47), 1902806, 2019
422019
Dynamics of actinyl ions in water: a molecular dynamics simulation study
SP Tiwari, N Rai, EJ Maginn
Physical Chemistry Chemical Physics 16 (17), 8060-8069, 2014
372014
Mechanistic insights into hydrodeoxygenation of phenol on bimetallic phosphide catalysts
V Jain, Y Bonita, A Brown, A Taconi, JC Hicks, N Rai
Catalysis Science & Technology 8 (16), 4083-4096, 2018
362018
Direct synthesis of furfuryl alcohol from furfural: catalytic performance of monometallic and bimetallic Mo and Ru phosphides
Y Bonita, V Jain, F Geng, TP O'Connell, WN Wilson, N Rai, JC Hicks
Catalysis Science & Technology 9 (14), 3656-3668, 2019
302019
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