| Substituent effects on non‐covalent interactions with aromatic rings: Insights from computational chemistry RK Raju, JWG Bloom, Y An, SE Wheeler ChemPhysChem 12 (17), 3116-3130, 2011 | 168 | 2011 |
| Physical nature of substituent effects in XH/π interactions JWG Bloom, RK Raju, SE Wheeler Journal of chemical theory and computation 8 (9), 3167-3174, 2012 | 106 | 2012 |
| Carbohydrate–aromatic π interactions: a test of density functionals and the DFT-D method RK Raju, A Ramraj, IH Hillier, MA Vincent, NA Burton Physical Chemistry Chemical Physics 11 (18), 3411-3416, 2009 | 70 | 2009 |
| Thermal and photochemical reactivity of manganese tricarbonyl and tetracarbonyl complexes with a bulky diazabutadiene ligand V Yempally, SJ Kyran, RK Raju, WY Fan, EN Brothers, DJ Darensbourg, ... Inorganic Chemistry 53 (8), 4081-4088, 2014 | 67 | 2014 |
| Carbohydrate–protein recognition probed by density functional theory and ab initio calculations including dispersive interactions RK Raju, A Ramraj, MA Vincent, IH Hillier, NA Burton Physical Chemistry Chemical Physics 10 (43), 6500-6508, 2008 | 57 | 2008 |
| The interaction of carbohydrates and amino acids with aromatic systems studied by density functional and semi-empirical molecular orbital calculations with dispersion corrections R Sharma, JP McNamara, RK Raju, MA Vincent, IH Hillier, CA Morgado Physical Chemistry Chemical Physics 10 (19), 2767-2774, 2008 | 55 | 2008 |
| Broad transferability of substituent effects in π-stacking interactions provides new insights into their origin RK Raju, JWG Bloom, SE Wheeler Journal of Chemical Theory and Computation 9 (8), 3479-3490, 2013 | 44 | 2013 |
| The effects of perfluorination on carbohydrate–π interactions: computational studies of the interaction of benzene and hexafluorobenzene with fucose and cyclodextrin RK Raju, IH Hillier, NA Burton, MA Vincent, S Doudou, RA Bryce Physical Chemistry Chemical Physics 12 (28), 7959-7967, 2010 | 33 | 2010 |
| Modelling the binding of HIV-reverse transcriptase and nevirapine: an assessment of quantum mechanical and force field approaches and predictions of the effect of mutations on … RK Raju, NA Burton, IH Hillier Physical Chemistry Chemical Physics 12 (26), 7117-7125, 2010 | 31 | 2010 |
| A unified set of experimental organometallic data used to evaluate modern theoretical methods RK Raju, AA Bengali, EN Brothers Dalton Transactions 45 (35), 13766-13778, 2016 | 29 | 2016 |
| Deep reinforcement learning for predicting kinetic pathways to surface reconstruction in a ternary alloy J Yoon, Z Cao, RK Raju, Y Wang, R Burnley, AJ Gellman, AB Farimani, ... Machine Learning: Science and Technology 2 (4), 045018, 2021 | 25 | 2021 |
| Insights into the Activity and Specificity of Trypanosoma cruzi trans-Sialidase from Molecular Dynamics Simulations FL Mitchell, J Neres, A Ramraj, RK Raju, IH Hillier, MA Vincent, RA Bryce Biochemistry 52 (21), 3740-3751, 2013 | 19 | 2013 |
| An evaluation of the GLYCAM06 and MM3 force fields, and the PM3-D* molecular orbital method for modelling prototype carbohydrate–aromatic interactions A Ramraj, RK Raju, Q Wang, IH Hillier, RA Bryce, MA Vincent Journal of Molecular Graphics and Modelling 29 (3), 321-325, 2010 | 19 | 2010 |
| Aromatic interactions modulate the 5′-base selectivity of the DNA-binding autoantibody ED-10 Y An, RK Raju, T Lu, SE Wheeler The Journal of Physical Chemistry B 118 (21), 5653-5659, 2014 | 14 | 2014 |
| Can a Single Valence Electron Alter the Electrocatalytic Activity and Selectivity for CO2 Reduction on the Subnanometer Scale? RK Raju, P Rodriguez, RL Johnston The Journal of Physical Chemistry C 123 (23), 14591-14609, 2019 | 11 | 2019 |
| Nickel bis (diselenolene) as a catalyst for olefin purification RK Raju, DN Sredojevic, S Moncho, EN Brothers Inorganic Chemistry 55 (20), 10182-10191, 2016 | 11 | 2016 |
| A mechanism for the addition of ethylene to nickel bis‐dithiolene MF Shibl, L Dang, RK Raju, MB Hall, EN Brothers International Journal of Quantum Chemistry 113 (11), 1621-1625, 2013 | 11 | 2013 |
| Multistate and multimode vibronic dynamics: The Jahn–Teller and pseudo-Jahn–Teller effects in the ethane radical cation RR Kumar, TS Venkatesan, S Mahapatra Chemical physics 329 (1-3), 76-89, 2006 | 11 | 2006 |
| Electrocatalytic reduction of CO 2 on size-selected nanoclusters of first-row transition metal nanoclusters: a comprehensive mechanistic investigation RK Raju, P Rodriguez, EN Brothers Physical Chemistry Chemical Physics 25 (16), 11630-11652, 2023 | 9 | 2023 |
| Mechanism of ethylene addition to nickel bis (oxothiolene) and nickel bis (dioxolene) complexes DN Sredojevic, RK Raju, S Moncho, EN Brothers The Journal of Physical Chemistry A 120 (38), 7561-7568, 2016 | 5 | 2016 |
Edward N. BrothersGaussian, Inc.在 gaussian.com 的电子邮件经过验证
