Neeraj Rai
Title
Cited by
Cited by
Year
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
2242005
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
2122007
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
1292005
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
1192013
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
882013
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
812017
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
782005
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
742011
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
612012
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
532007
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
472013
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
462008
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
432012
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
382008
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
352017
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
352014
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
282019
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
232018
Prediction of the bubble point pressure for the binary mixture of ethanol and 1, 1, 1, 2, 3, 3, 3-heptafluoropropane from Gibbs ensemble Monte Carlo simulations using the …
N Rai, JL Rafferty, A Maiti, JI Siepmann
Fluid Phase Equilibria 260 (2), 199-211, 2007
212007
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
192019
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Articles 1–20