| Anion binding in solution: beyond the electrostatic regime Y Liu, A Sengupta, K Raghavachari, AH Flood Chem 3 (3), 411-427, 2017 | 159 | 2017 |
| Anions stabilize each other inside macrocyclic hosts EM Fatila, EB Twum, A Sengupta, M Pink, JA Karty, K Raghavachari, ... Angewandte Chemie International Edition 55 (45), 14057-14062, 2016 | 134 | 2016 |
| Parameterization of monovalent ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB water models A Sengupta, Z Li, LF Song, P Li, KM Merz Jr Journal of chemical information and modeling 61 (2), 869-880, 2021 | 119 | 2021 |
| Electrostatic and allosteric cooperativity in ion-pair binding: a quantitative and coupled experiment–theory study with aryl–triazole–ether macrocycles B Qiao, A Sengupta, Y Liu, KP McDonald, M Pink, JR Anderson, ... Journal of the American Chemical Society 137 (30), 9746-9757, 2015 | 71 | 2015 |
| Flexibility coexists with shape-persistence in cyanostar macrocycles Y Liu, A Singharoy, CG Mayne, A Sengupta, K Raghavachari, K Schulten, ... Journal of the American Chemical Society 138 (14), 4843-4851, 2016 | 57 | 2016 |
| An enzymatic platform for primary amination of 1-aryl-2-alkyl alkynes Z Liu, ZY Qin, L Zhu, SV Athavale, A Sengupta, ZJ Jia, M Garcia-Borràs, ... Journal of the American Chemical Society 144 (1), 80-85, 2021 | 47 | 2021 |
| Simulating the chelate effect A Sengupta, A Seitz, KM Merz Jr Journal of the American Chemical Society 140 (45), 15166-15169, 2018 | 41 | 2018 |
| Cycloaddition reactivities analyzed by energy decomposition analyses and the frontier molecular orbital model A Sengupta, B Li, D Svatunek, F Liu, KN Houk Accounts of Chemical Research 55 (17), 2467-2479, 2022 | 38 | 2022 |
| Mechanistic insights on organocatalytic enantioselective decarboxylative protonation by epicinchona-thiourea hybrid derivatives A Sengupta, RB Sunoj The Journal of Organic Chemistry 77 (23), 10525-10536, 2012 | 36 | 2012 |
| Thermodynamics of transition metal ion binding to proteins LF Song, A Sengupta, KM Merz Jr Journal of the American Chemical Society 142 (13), 6365-6374, 2020 | 35 | 2020 |
| Prediction of accurate thermochemistry of medium and large sized radicals using connectivity-based hierarchy (CBH) A Sengupta, K Raghavachari Journal of Chemical Theory and Computation 10 (10), 4342-4350, 2014 | 34 | 2014 |
| Solving the density functional conundrum: Elimination of systematic errors to derive accurate reaction enthalpies of complex organic reactions A Sengupta, K Raghavachari Organic letters 19 (10), 2576-2579, 2017 | 31 | 2017 |
| Application of the generalized connectivity-based hierarchy to biomonomers: enthalpies of formation of cysteine and methionine RO Ramabhadran, A Sengupta, K Raghavachari The Journal of Physical Chemistry A 117 (23), 4973-4980, 2013 | 28 | 2013 |
| Anion‐Binding Macrocycles Operate Beyond the Electrostatic Regime: Interaction Distances Matter A Sengupta, Y Liu, AH Flood, K Raghavachari Chemistry–A European Journal 24 (54), 14409-14417, 2018 | 26 | 2018 |
| Cycloadditions of Cyclopentadiene and Cycloheptatriene with Tropones: All Endo-[6+4] Cycloadditions Are Ambimodal CS Jamieson, A Sengupta, KN Houk Journal of the American Chemical Society 143 (10), 3918-3926, 2021 | 25 | 2021 |
| Direct reduction of alkyl monohalides at silver in dimethylformamide: effects of position and identity of the halogen LM Strawsine, A Sengupta, K Raghavachari, DG Peters ChemElectroChem 2 (5), 726-736, 2015 | 20 | 2015 |
| Accurate and computationally efficient prediction of thermochemical properties of biomolecules using the generalized connectivity-based hierarchy A Sengupta, RO Ramabhadran, K Raghavachari The Journal of Physical Chemistry B 118 (32), 9631-9643, 2014 | 16 | 2014 |
| Eliminating systematic errors in DFT via connectivity-based hierarchy: Accurate bond dissociation energies of biodiesel methyl esters S Debnath, A Sengupta, K Raghavachari The Journal of Physical Chemistry A 123 (16), 3543-3550, 2019 | 15 | 2019 |
| Stereoselective construction of β-, γ-and δ-lactam rings via enzymatic C–H amidation S Roy, DA Vargas, P Ma, A Sengupta, L Zhu, KN Houk, R Fasan Nature catalysis 7 (1), 65-76, 2024 | 14 | 2024 |
| Fragment-based approaches for supramolecular interaction energies: Applications to foldamers and their complexes with anions S Debnath, A Sengupta, KVJ Jose, K Raghavachari Journal of Chemical Theory and Computation 14 (12), 6226-6239, 2018 | 13 | 2018 |
Yun Liu (刘允)Peking University在 pku.edu.cn 的电子邮件经过验证
