Publications
Overview of Developments in the MRCC Program System.
The Journal of Physical Chemistry A
(2025)
129
2086
(doi: 10.1021/acs.jpca.4c07807)
Which model density is best in pair natural orbital local correlation theory?
Chemical Physics Letters
(2024)
840
141144
(doi: 10.1016/j.cplett.2024.141144)
Basis Set Limit CCSD(T) Energies for Extended Molecules via a Reduced-Cost Explicitly Correlated Approach
Journal of Chemical Theory and Computation
(2022)
19
174
(doi: 10.1021/acs.jctc.2c01031)
Computer simulation investigation of the adsorption of acetamide on low density amorphous ice. An astrochemical perspective.
The Journal of chemical physics
(2022)
156
184703
(doi: 10.1063/5.0093561)
Adsorption of acetamide on crystalline and amorphous ice under atmospheric conditions. A grand canonical Monte Carlo simulation study
Journal of Molecular Liquids
(2022)
354
118870
(doi: 10.1016/j.molliq.2022.118870)
Size-consistent explicitly correlated triple excitation correction
The Journal of Chemical Physics
(2021)
155
034107
(doi: 10.1063/5.0057426)
Surface Affinity of Alkali and Halide Ions in Their Aqueous Solution: Insight from Intrinsic Density Analysis
The journal of physical chemistry. B
(2020)
124
9884
(doi: 10.1021/acs.jpcb.0c05547)
Thermodynamics of mixing methanol with supercritical CO2 as seen from computer simulations and thermodynamic integration.
Physical Chemistry Chemical Physics
(2020)
22
11652
(doi: 10.1039/d0cp01241f)
Computer Simulation Investigation of the Adsorption of Cyanamide on Amorphous Ice at Low Temperatures
The Journal of Physical Chemistry C
(2020)
124
10615
(doi: 10.1021/acs.jpcc.0c02075)
Investigation of the liquid-vapour interface of aqueous methylamine solutions by computer simulation methods
Journal of Molecular Liquids
(2019)
288
110978
(doi: 10.1016/j.molliq.2019.110978)
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