Publications

31 results at Journal of Physical Chemistry A

Quantum Algorithms for the Variational Optimization of Correlated Electronic States with Stochastic Reconfiguration and the Linear Method
- - Mario Motta
  - Kevin J. Sung
  - et al.
- 2024
- Journal of Physical Chemistry A
Challenges in the Use of Quantum Computing Hardware-Efficient Ansätze in Electronic Structure Theory
- - Ruhee D’Cunha
  - T. Daniel Crawford
  - et al.
- 2023
- Journal of Physical Chemistry A
N-Electron Valence Perturbation Theory with Reference Wave Functions from Quantum Computing: Application to the Relative Stability of Hydroxide Anion and Hydroxyl Radical
- - Alessandro Tammaro
  - Davide E. Galli
  - et al.
- 2023
- Journal of Physical Chemistry A
Hebbian Learning on Small Data Enables Experimental Discovery of High T_gPolyimides
- - Joseph M. Dennis
  - Dmitry Yu. Zubarev
- 2021
- Journal of Physical Chemistry A
Computational investigations of the lithium superoxide dimer rearrangement on noisy quantum devices
- - Qi Gao
  - Jeannette M. Garcia
  - et al.
- 2021
- Journal of Physical Chemistry A
Proton Collision on Deoxyribose Originating from Doubly Ionized Water Molecule Dissociation
- - Marie-Anne Hervé Du Penhoat
  - Nely Rodrĺguez Moraga
  - et al.
- 2018
- Journal of Physical Chemistry A
Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory
- - M. Micciarelli
  - Basile F. E. Curchod
  - et al.
- 2017
- Journal of Physical Chemistry A
Mechanisms of organocatalytic amidation and trans-esterification of aromatic esters as a model for the depolymerization of poly(ethylene) terephthalate
- - Hans W. Horn
  - Gavin O. Jones
  - et al.
- 2012
- Journal of Physical Chemistry A
Fluorescence-detected x-ray magnetic circular dichroism of well-defined Mn^II and Ni^II doped in MgO crystals: Credential evaluation for measurements on biological samples
- - Hongxin Wang
  - Craig Bryant
  - et al.
- 2012
- Journal of Physical Chemistry A
Mechanisms of propylene glycol and triacetin pyrolysis
- - Teodoro Laino
  - Christian Tuma
  - et al.
- 2012
- Journal of Physical Chemistry A