Reaction mechanisms and chemical kinetics of mercury transformation during coal combustion
Y Yang, J Liu, Z Wang - Progress in Energy and Combustion Science, 2020 - Elsevier
Mercury (Hg) emission from coal combustion has attracted considerable public concern
because of its harmful effects on human health and the ecosystem. The fundamental …
because of its harmful effects on human health and the ecosystem. The fundamental …
Energy‐adjusted pseudopotentials for the actinides. Parameter sets and test calculations for thorium and thorium monoxide
W Küchle, M Dolg, H Stoll, H Preuss - The Journal of chemical physics, 1994 - pubs.aip.org
We present nonrelativistic and quasirelativistic energy‐adjusted pseudopotentials, the latter
augmented by spin–orbit operators, as well as optimized (12 s 11 p 10 d 8 f)/[8 s 7 p 6 d 4 f] …
augmented by spin–orbit operators, as well as optimized (12 s 11 p 10 d 8 f)/[8 s 7 p 6 d 4 f] …
Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials
X Cao, M Dolg, H Stoll - The journal of chemical physics, 2003 - pubs.aip.org
Gaussian (14s13p10d8f6g)/[6s6p5d4f3g] atomic natural orbital valence basis sets have
been generated for relativistic energy-consistent small-core actinide pseudopotentials of the …
been generated for relativistic energy-consistent small-core actinide pseudopotentials of the …
Detailed study of pyridine at the C 1s and N 1s ionization thresholds: The influence of the vibrational fine structure
C Kolczewski, R Püttner, O Plashkevych… - The Journal of …, 2001 - pubs.aip.org
High resolution, vibrationally resolved, near-edge x-ray absorption fine structure (NEXAFS)
spectra at the C 1 s and N 1 s ionization thresholds of pyridine and deuterated d 5-pyridine …
spectra at the C 1 s and N 1 s ionization thresholds of pyridine and deuterated d 5-pyridine …
Self-metalation of 2H-tetraphenylporphyrin on Cu (111): An x-ray spectroscopy study
The bonding and the temperature-driven metalation of 2H-tetraphenylporphyrin (2H-TPP) on
the Cu (111) surface under ultrahigh vacuum conditions were investigated by a combination …
the Cu (111) surface under ultrahigh vacuum conditions were investigated by a combination …
A b initio pseudopotential study of the first row transition metal monoxides and iron monohydride
M Dolg, U Wedig, H Stoll, H Preuss - The Journal of chemical physics, 1987 - pubs.aip.org
Spectroscopic constants for the ground states of the first row transition~ etal m? noxides and
iron monohydride have been determined from SCF and CI (SD) calculatiOns usmg …
iron monohydride have been determined from SCF and CI (SD) calculatiOns usmg …
Functional dependence of core-excitation energies
Recent progress in spectroscopic techniques for the soft x-ray region using synchrotron
radiation enables us to examine in detail the electronic structure of molecules as well as the …
radiation enables us to examine in detail the electronic structure of molecules as well as the …
A global optimizer for nanoclusters
We have developed an algorithm to automatically build the global minimum and other low-
energy minima of nanoclusters. This method is implemented in PyAR (https://github …
energy minima of nanoclusters. This method is implemented in PyAR (https://github …
Tailoring the selectivity of phenanthroline derivatives for the partitioning of trivalent Am/Eu ions–a relativistic DFT study
In the past few years, phenanthroline-based ligands have become an attractive target for the
partitioning of trivalent actinides (Ac) from lanthanides (Ln) in nuclear waste management …
partitioning of trivalent actinides (Ac) from lanthanides (Ln) in nuclear waste management …
Does the length of the alkyl chain affect the complexation and selectivity of phenanthroline-derived phosphonate ligands?–Answers from DFT calculations
The soft–hard-donor-combined phosphonate-based ligands are one of the popular
extractants for the separation of actinide from lanthanide in nuclear waste management …
extractants for the separation of actinide from lanthanide in nuclear waste management …