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Sibali Debnath
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Allosteric control of photofoldamers for selecting between anion regulation and double-to-single helix switching
FC Parks, Y Liu, S Debnath, SR Stutsman, K Raghavachari, AH Flood
Journal of the American Chemical Society 140 (50), 17711-17723, 2018
992018
Revealing the hidden costs of organization in host–guest chemistry using chloride-binding foldamers and their solvent dependence
FC Parks, EG Sheetz, SR Stutsman, A Lutolli, S Debnath, K Raghavachari, ...
Journal of the American Chemical Society 144 (3), 1274-1287, 2022
312022
Host–Host Interactions Control Self‐assembly and Switching of Triple and Double Decker Stacks of Tricarbazole Macrocycles Co‐assembled with anti‐Electrostatic Bisulfate Dimers
JR Dobscha, S Debnath, RE Fadler, EM Fatila, M Pink, K Raghavachari, ...
Chemistry–A European Journal 24 (39), 9841-9852, 2018
252018
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
152019
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
132018
Amphiphile self-assembly dynamics at the solution-solid interface reveal asymmetry in head/tail desorption
HD Castillo, JM Espinosa-Duran, JR Dobscha, DC Ashley, S Debnath, ...
Chemical Communications 54 (72), 10076-10079, 2018
112018
Solution-mediated annealing pathways are critical for supramolecular ordering of complex macrocycles at surfaces
HD Castillo, J Yang, S Debnath, JR Dobscha, CQ Trainor, RD Mortensen, ...
The Journal of Physical Chemistry C 124 (12), 6689-6699, 2020
92020
Understanding the origin of 2D self-assembly of tricarbazole macrocycles: An integrated quantum mechanical/molecular dynamics study
S Debnath, J Yang, P Ortoleva, K Raghavachari
The Journal of Physical Chemistry C 123 (28), 17616-17623, 2019
72019
Accurate quantum chemical reaction energies for lithium-mediated electrolyte decomposition and evaluation of density functional approximations
S Debnath, VA Neufeld, LD Jacobson, B Rudshteyn, JL Weber, ...
The Journal of Physical Chemistry A 127 (44), 9178-9184, 2023
62023
Approaching coupled cluster accuracy with density functional theory using the generalized connectivity-based hierarchy
K Raghavachari, S Maier, EM Collins, S Debnath, A Sengupta
Journal of Chemical Theory and Computation 19 (13), 3763-3778, 2023
42023
Investigating the Stacking Interactions Responsible for Driving 3D Self-Association of Tricarb Macrocycles
S Debnath, K Raghavachari
The Journal of Physical Chemistry A 127 (39), 8110-8116, 2023
22023
Scalable Ab Initio Electronic Structure Methods with Near Chemical Accuracy for Main Group Chemistry
Y Wei, S Debnath, JL Weber, A Mahajan, DR Reichman, RA Friesner
The Journal of Physical Chemistry A 128 (28), 5796-5807, 2024
2024
Solvent-Dependent Folding Behavior of a Helix-Forming Aryl-Triazole Foldamer
S Debnath, AH Flood, K Raghavachari
The Journal of Physical Chemistry B 128 (7), 1586-1594, 2024
2024
Applications of Novel and Efficient Computational Methods to Unravel Structure-Property Relationships in Complex Molecules
S Debnath
Indiana University, 2020
2020
Controlling chloride affinity swings of photofoldamers with arylazopyrazoles
F Parks, S Stutsman, Y Liu, S Debnath, K VanDenburgh, X Gao, ...
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019
2019
Solving the density functional conundrum: Elimination of systematic errors to derive accurate energies for complex chemical reactions
S Debnath, A Sengupta, B Thapa, K Raghavachari
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019
2019
Role of alkyl chain length in maintaining the honeycomb structure of tricarbazolo triazolophane macrocycles on the graphite surface understood via atom-resolved molecular dynamics
J Yang, H Castillo, S Debnath, J Dobscha, S Tait, K Raghavachari, ...
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019
2019
Order/disorder phase boundary in supramolecular self-assembly of macrocycles at surfaces
H Castillo, J Yang, S Debnath, J Dobscha, C Trainor, R Mortensen, ...
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019
2019
Understanding cooperative interactions in the polymorphs of self-assembled macrocycles
S Debnath, J Yang, H Castillo, J Dobscha, S Tait, A Flood, P Ortoleva, ...
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019
2019
Molecular self-assembly at surfaces: Dynamics, interactions, and design
H Castillo, JE Duran, S Kim, J Dobscha, S Debnath, R Mortensen, ...
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019
2019
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