Nicola Gaston
TitleCited byYear
Extension of the Lennard-Jones potential: Theoretical investigations into rare-gas clusters and crystal lattices of He, Ne, Ar, and Kr using many-body interaction expansions
P Schwerdtfeger, N Gaston, RP Krawczyk, R Tonner, GE Moyano
Physical Review B 73 (6), 064112, 2006
1162006
Is Eka‐Mercury (Element 112) a Group 12 Metal?
N Gaston, I Opahle, HW Gäggeler, P Schwerdtfeger
Angewandte Chemie International Edition 46 (10), 1663-1666, 2007
732007
Convergence of the ab initio many-body expansion for the cohesive energy of solid mercury
B Paulus, K Rosciszewski, N Gaston, P Schwerdtfeger, H Stoll
Physical Review B 70 (16), 165106, 2004
722004
Lattice structure of mercury: Influence of electronic correlation
N Gaston, B Paulus, K Rosciszewski, P Schwerdtfeger, H Stoll
Physical Review B 74 (9), 094102, 2006
672006
The Evolution of Quantum Confinement in CsPbBr3 Perovskite Nanocrystals
J Butkus, P Vashishtha, K Chen, JK Gallaher, SKK Prasad, DZ Metin, ...
Chemistry of Materials 29 (8), 3644-3652, 2017
592017
Embedding procedure for ab initio correlation calculations in group II metals
E Voloshina, N Gaston, B Paulus
The Journal of chemical physics 126, 134115, 2007
482007
From the van der Waals dimer to the solid state of mercury with relativistic ab initio and density functional theory
N Gaston, P Schwerdtfeger
Physical Review B 74 (2), 024105, 2006
482006
Synthesis and comparison of the magnetic properties of iron sulfide spinel and iron oxide spinel nanocrystals
JHL Beal, S Prabakar, N Gaston, GB Teh, PG Etchegoin, G Williams, ...
Chemistry of Materials 23 (10), 2514-2517, 2011
372011
C–Cl bond activation on Au/Pd bimetallic nanocatalysts studied by density functional theory and genetic algorithm calculations
B Boekfa, E Pahl, N Gaston, H Sakurai, J Limtrakul, M Ehara
The Journal of Physical Chemistry C 118 (38), 22188-22196, 2014
302014
Multiple Minima on the Energy Landscape of Elemental Zinc: A Wave Function Based Ab Initio Study
N Gaston, B Paulus, U Wedig, M Jansen
Physical review letters 100 (22), 226404, 2008
302008
First-principles melting of gallium clusters down to nine atoms: structural and electronic contributions to melting
KG Steenbergen, N Gaston
Physical Chemistry Chemical Physics 15 (37), 15325-15332, 2013
282013
Electronic effects on the melting of small gallium clusters
KG Steenbergen, D Schebarchov, N Gaston
The Journal of chemical physics 137 (14), 144307, 2012
262012
Interaction of pyridine derivatives with a gold (111) surface as a model for adsorption to large nanoparticles
D Mollenhauer, N Gaston, E Voloshina, B Paulus
The Journal of Physical Chemistry C 117 (9), 4470-4479, 2013
252013
On the bonding of Ga2, structures of Gan clusters and the relation to the bulk structure of gallium
N Gaston, AJ Parker
Chemical Physics Letters, 2010
242010
Hydrogen adsorption on model tungsten carbide surfaces
N Gaston, S Hendy
Catalysis Today 146 (1-2), 223-229, 2009
242009
Ab initio correlation calculations for the ground-state properties of group-12 metals Zn and Cd
N Gaston, B Paulus
Physical Review B 76 (21), 214116, 2007
242007
A balanced procedure for the treatment of cluster–ligand interactions on gold phosphine systems in catalysis
D Mollenhauer, N Gaston
Journal of computational chemistry 35 (13), 986-997, 2014
212014
Ionization potentials of internal conversion electrons for the superheavy elements 112, 114, 116, and 118
N Gaston, P Schwerdtfeger, W Nazarewicz
Physical Review A 66 (6), 062505, 2002
202002
Understanding the hcp anisotropy in Cd and Zn: the role of electron correlation in determining the potential energy surface
N Gaston, D Andrae, B Paulus, U Wedig, M Jansen
Physical Chemistry Chemical Physics 12 (3), 681-687, 2010
192010
The frequency-dependent dipole polarizability of the mercury dimer from four-component relativistic density-functional theory
N Gaston, P Schwerdtfeger, T Saue, J Greif
The Journal of chemical physics 124 (4), 044304, 2006
192006
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Articles 1–20