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- Currently displaying 1 - 20 of 83 publications
Folded Spectrum VQE: A Quantum Computing Method for the Calculation of Molecular Excited States
– Journal of Chemical Theory and Computation
(2024)
20,
2491
(doi: 10.1021/acs.jctc.3c01378)
Translational eigenstates of He@C60 from four-dimensional ab initio potential energy surfaces interpolated using Gaussian process regression
– The Journal of chemical physics
(2024)
160,
104303
(doi: 10.1063/5.0197903)
Rapidly convergent coupled-cluster Monte Carlo using a Chebyshev
projector
(2024)
Translational eigenstates of He@C$_{60}$ from four-dimensional
\textit{ab initio} Potential Energy Surfaces interpolated using Gaussian
Process Regression
(2024)
Corrected density functional theory and the random phase approximation: Improved accuracy at little extra cost.
– Journal of Chemical Physics
(2023)
159,
174106
(doi: 10.1063/5.0168569)
Exploring the parameter space of an endohedral atom in a cylindrical cavity
– The Journal of Chemical Physics
(2023)
159,
164308
(doi: 10.1063/5.0170010)
Studies on the Transcorrelated Method.
– Journal of Chemical Theory and Computation
(2023)
19,
5743
(doi: 10.1021/acs.jctc.3c00046)
Simple and Efficient Route toward Improved Energetics within the Framework of Density-Corrected Density Functional Theory.
– Journal of chemical theory and computation
(2023)
19,
5427
(doi: 10.1021/acs.jctc.3c00441)
The density and pressure of helium nano-bubbles encapsulated in silicon
– Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences
(2023)
479,
20230081
(doi: 10.1098/rspa.2023.0081)
Corrected Density Functional Theory and the Random Phase Approximation:
Improved Accuracy at Little Extra Cost
(2023)
Exploring the parameter space of an endohedral atom in a cylindrical
cavity
(2023)
Folded Spectrum VQE : A quantum computing method for the calculation of
molecular excited states
(2023)
A hybrid stochastic configuration interaction–coupled cluster approach for multireference systems
– J Chem Phys
(2023)
158,
184101
(doi: 10.1063/5.0145767)
A simple and efficient route towards improved energetics within the
framework of density-corrected density functional theory
(2023)
A hybrid stochastic configuration interaction-coupled cluster approach
for multireference systems
(2023)
The density and pressure of helium nano-bubbles encapsulated in silicon
(2022)
Trade-Off between Redox Potential and the Strength of Electrochemical CO2 Capture in Quinones
– J Phys Chem C Nanomater Interfaces
(2022)
126,
14163
(doi: 10.1021/acs.jpcc.2c03752)