Publications
Overview of Developments in the MRCC Program System
J Phys Chem 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 MP2 energies for extended molecules via a reduced-cost explicitly correlated approach
Molecular Physics
(2024)
122
e2304103
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)
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)
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)
Size-consistent explicitly correlated triple excitation correction
J Chem Phys
(2021)
155
034107
(doi: 10.1063/5.0057426)
Surface Affinity of Alkali and Halide Ions in Their Aqueous Solution: Insight from Intrinsic Density Analysis.
J Phys Chem 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.
Phys Chem Chem Phys
(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)
- Page 1
