| A deterministic alternative to the full configuration interaction quantum Monte Carlo method NM Tubman, J Lee, TY Takeshita, M Head-Gordon, KB Whaley The Journal of chemical physics 145 (4), 044112, 2016 | 298 | 2016 |
| Increasing the representation accuracy of quantum simulations of chemistry without extra quantum resources T Takeshita, NC Rubin, Z Jiang, E Lee, R Babbush, JR McClean arXiv preprint arXiv:1902.10679, 2019 | 185 | 2019 |
| Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development DGA Smith, LA Burns, DA Sirianni, DR Nascimento, A Kumar, AM James, ... Journal of chemical theory and computation 14 (7), 3504-3511, 2018 | 139 | 2018 |
| Insights into the Electronic Structure of Molecules from Generalized Valence Bond Theory TH Dunning Jr, LT Xu, TY Takeshita, BA Lindquist The Journal of Physical Chemistry A 120 (11), 1763-1778, 2016 | 51 | 2016 |
| Why edge inversion? Theoretical characterization of the bonding in the transition states for inversion in F n NH (3− n) and FnPH (3− n)(n= 0–3) LT Xu, TY Takeshita, TH Dunning Jr Theoretical Chemistry Accounts 133 (7), 1-14, 2014 | 40* | 2014 |
| Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Bonding in O3 and SO2 TY Takeshita, BA Lindquist, TH Dunning Jr The Journal of Physical Chemistry A 119 (28), 7683-7694, 2015 | 38 | 2015 |
| Stochastic formulation of the resolution of identity: Application to second order Møller–Plesset perturbation theory TY Takeshita, WA de Jong, D Neuhauser, R Baer, E Rabani Journal of chemical theory and computation 13 (10), 4605-4610, 2017 | 37 | 2017 |
| Bonding in Sulfur–Oxygen Compounds HSO/SOH and SOO/OSO: An Example of Recoupled Pair π Bonding BA Lindquist, TY Takeshita, DE Woon, TH Dunning Jr Journal of Chemical Theory and Computation 9 (10), 4444-4452, 2013 | 23 | 2013 |
| Fundamental aspects of recoupled pair bonds. I. Recoupled pair bonds in carbon and sulfur monofluoride TH Dunning Jr, LT Xu, TY Takeshita The Journal of Chemical Physics 142 (3), 034113, 2015 | 21 | 2015 |
| Fundamental aspects of recoupled pair bonds. II. Recoupled pair bond dyads in carbon and sulfur difluoride TH Dunning Jr, TY Takeshita, LT Xu The Journal of Chemical Physics 142 (3), 034114, 2015 | 17 | 2015 |
| Generalized Valence Bond Description of Chalcogen–Nitrogen Compounds. II. NO, F (NO), and H (NO) TY Takeshita, TH Dunning Jr The Journal of Physical Chemistry A 119 (9), 1456-1463, 2015 | 13 | 2015 |
| Stochastic resolution of identity second-order Matsubara Green’s function theory TY Takeshita, W Dou, DGA Smith, WA de Jong, R Baer, D Neuhauser, ... The Journal of chemical physics 151 (4), 044114, 2019 | 12 | 2019 |
| Generalized Valence Bond Description of Chalcogen–Nitrogen Compounds. I. NS, F (NS), and H (NS) TY Takeshita, TH Dunning Jr The Journal of Physical Chemistry A 119 (9), 1446-1455, 2015 | 12 | 2015 |
| Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Addition of Hydrogen Atoms BA Lindquist, TY Takeshita, TH Dunning Jr The Journal of Physical Chemistry A 120 (17), 2720-2726, 2016 | 11 | 2016 |
| Generalized Valence Bond Description of Chalcogen–Nitrogen Compounds. III. Why the NO–OH and NS–OH Bonds Are So Different TY Takeshita, TH Dunning Jr The Journal of Physical Chemistry A 120 (34), 6846-6850, 2016 | 7 | 2016 |
| Fundamental Aspects of Recoupled Pair Bonds. III. The Frustrated Recoupled Pair Bond in Oxygen Monofluoride TY Takeshita, TH Dunning Jr The Journal of Physical Chemistry A 120 (48), 9607-9611, 2016 | 6 | 2016 |
| Recoupled Pair Bonding: Unifying the Theory of Valence for the Main Group Elements TH Dunning, DE Woon, LT Xu, TY Takeshita, BA Lindquist, J Leiding Annual Reports in Computational Chemistry 12, 81-113, 2016 | 4 | 2016 |
| Reply to “Comment on ‘Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Bonding in O3 and SO2’” TH Dunning Jr, TY Takeshita, BA Lindquist The Journal of Physical Chemistry A 120 (1), 171-172, 2015 | 2 | 2015 |
| Why edge inversion? Theoretical characterization of the bonding in the transition states for inversion in\ mathrm {F} _ {n}\ mathrm {NH} _ {(3-n)}\;\ mathrm {and}\;\ mathrm {F … LT Xu, TY Takeshita, TH Dunning Jr Isaiah Shavitt, 195-208, 2016 | | 2016 |
| Conformational energy gaps and scaling of conformer density in chain molecules PL Walters, MB Prigozhin, TY Takeshita, L Xu, FM Olivarez, M Gruebele Chemical Physics Letters 507 (1-3), 15-18, 2011 | | 2011 |
