Thesis

Stochastic Electronic Structure Methods for Nano-to Microscale Molecular Complexes (2024).

Papers

  1. X Bian, T Duston, NCB, Z Tao, M Bhati, T Qiu, X Wu, Y Wu, JE Subotnik, The Phase-Space Way To Electronic Structure Theory and Subsequently Chemical Dynamics, Submitted (2025).

  2. T Duston, NCB, Z Tao, JE Subotnik, Conical Intersections and Electronic Momentum As Viewed From Phase Space Electronic Structure Theory, Submitted (2025).

  3. NCB, T Duston, Z Tao, JI Rawlinson, R Littlejohn, JE Subotnik, Symmetry Breaking as Predicted by a Phase Space Hamiltonian with a Spin Coriolis Potential, J Chem Phys 162, 244107 (2025).

  4. BY Li, T Duong, T Allen, NCB, JR Caram, D Neuhauser, Parameterized Attenuated Exchange for Generalized TDHF@$v_W$ Applications, J Chem Phys, 163, 034102 (2025).

  5. Z Tao, T Qiu, X Bian, T Duston, NCB, JE Subotnik, A basis-free phase space electronic Hamiltonian that recovers beyond Born–Oppenheimer electronic momentum and current density, J Chem Phys, 162, 144111 (2025).

  6. J Williams, A Bailey, M Pengshung, AP Deshmukh, C Garcia, J Cao, BY Li, NCB, A Wright, C Chuang, D Neuhauser, E Sletten, JR Caram, Structural Engineering of Cyanine Dyes to Access Highly Redshifted and Emissive J-aggregates, Submitted (2024).

  7. NCB, BY Li, T Allen, JR Caram, D Neuhauser, No more gap-shifting: Stochastic many-body-theory based TDHF for accurate theory of polymethine cyanine dyes, J. Chem. Phys., 161, 141101 (2024).

  8. NCB, RF Ribeiro, JR Caram, and D Neuhauser, Stochastic methodology shows molecular interactions protect two-dimensional polaritons, Phys. Rev. B, 109, L241303 (2024).

  9. M. Sereda, T. Allen, NCB, K. Z. Ibrahim, D. Neuhauser, Sparse-Stochastic Fragmented Exchange for Large-Scale Hybrid TDDFT Calculations, J. Chem. Theory Comp., 20,10, 4196-4204 (2024)

  10. NCB, T Allen, M Nguyen, and D Neuhauser, Deterministic/Fragmented-Stochastic Exchange for Large Scale Hybrid DFT Calculations, J. Chem. Theory Comput., 19, 24 (2023).

  11. NCB, M Nguyen, K Ibrahim, and D Neuhauser, Optimized Attenuated Interaction: Enabling Stochastic Bethe-Salpeter Spectra for Large Systems, J. Chem. Phys, 158, 154104 (2023).

  12. A Bailey, AP Deshmukh, NCB, M Pengshung, T Atallah, J Williams, U Barotov, D Neuhauser, EM Sletten, JR Caram, Exploring the Design of Superradiant J-Aggregates from Amphiphilic Monomer Units, Nanoscale, 15, 3841-3849 (2023).

  13. NCB, M Nguyen , JR Caram, and D Neuhauser, Bethe Salpeter Equation Spectra for Very Large Systems, J. Chem. Phys., 157, 031104 (2022).

  14. AP Deshmukh, N Geue, NCB, C Chuang, M Pengshung, J Cao, EM Sletten, D Neuhauser, and JR Caram Bridging the gap between H- and J-aggregates: Classification and supramolecular tunability for excitonic band structures in two-dimensional molecular aggregates, Chem. Phys. Rev., 3, 021401 (2022).

  15. NCB, C Chuang, AP Deshmukh, E Rabani, R Bear, JR Caram, and D Neuhauser, Stochastically Realized Observables for Excitonic Molecular Aggregates. J. Phys. Chem. A, 124, 49, 10111-10120 (2020).

  16. A Baranczak, Y Liu, S Connelly, WG Han Du, ER Greiner, JC Genereux, RL Wiseman, YS Eisele, NCB, J Dong, L Noodleman, KB Sharpless, IA Wilson, SE Encalada, and JW Kelly, A Fluorogenic Aryl Fluorosulfate for Intraorganellar Transthyretin Imaging in Living Cells and in Caenorhabditis elegans. JACS, 137, 23, 7404-7414 (2015).

  17. S Connelly, NCB, IA Wilson, High Resolution Structure of Wild Type Human Transthyretin in Complex with 3,3’,5,5’-tetrachloro-[1,1’-biphenyl]-4,4’diol, RCSB PDB, 4MAS (2013).