| 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 | 275 | 2005 |
| 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 | 258 | 2007 |
| 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 | 178 | 2017 |
| 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 | 170 | 2013 |
| 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 | 158 | 2005 |
| 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 | 141 | 2013 |
| 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 | 98 | 2019 |
| 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 | 94 | 2005 |
| Evolution of the electronic structure in open-shell donor-acceptor organic semiconductors Z Chen, W Li, MA Sabuj, Y Li, W Zhu, M Zeng, CS Sarap, MM Huda, ... Nature Communications 12 (1), 5889, 2021 | 84 | 2021 |
| 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 | 79 | 2011 |
| 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 | 77 | 2019 |
| 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 | 74 | 2012 |
| 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 | 65 | 2013 |
| 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 | 62 | 2007 |
| 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 | 61 | 2017 |
| 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 | 56 | 2008 |
| 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 | 52 | 2012 |
| 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), 2008 | 52 | 2008 |
| 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 | 48 | 2018 |
| 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 | 46 | 2019 |
J. Ilja SiepmannDepts. of Chemistry and of Chem. Eng. & Mats. Sci. and Chemical Theory Center, U. MinnesotaBestätigte E-Mail-Adresse bei umn.edu