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Detlev Figgen
Detlev Figgen
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Verified email at massey.ac.nz
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Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16 …
KA Peterson, D Figgen, E Goll, H Stoll, M Dolg
The Journal of chemical physics 119 (21), 11113-11123, 2003
22162003
Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac–Hartree–Fock data
D Figgen, G Rauhut, M Dolg, H Stoll
Chemical physics 311 (1-2), 227-244, 2005
10082005
Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y–Pd
KA Peterson, D Figgen, M Dolg, H Stoll
The Journal of chemical physics 126 (12), 2007
9442007
On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions
KA Peterson, BC Shepler, D Figgen, H Stoll
The Journal of Physical Chemistry A 110 (51), 13877-13883, 2006
8672006
Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf–Pt
D Figgen, KA Peterson, M Dolg, H Stoll
The Journal of chemical physics 130 (16), 2009
7102009
A highly accurate potential energy curve for the mercury dimer
E Pahl, D Figgen, C Thierfelder, KA Peterson, F Calvo, P Schwerdtfeger
The Journal of chemical physics 132 (11), 2010
632010
Accurate potential energy curves for the group 12 dimers Zn2, Cd2, and Hg2
E Pahl, D Figgen, A Borschevsky, KA Peterson, P Schwerdtfeger
Theoretical Chemistry Accounts 129 (3), 651-656, 2011
402011
NWHClI: a small and compact chiral molecule with large parity-violation effects in the vibrational spectrum.
D Figgen, A Koers, P Schwerdtfeger
Angewandte Chemie (International ed. in English) 49 (16), 2941-2943, 2010
292010
SeOClI: A promising candidate for the detection of parity violation in chiral molecules
D Figgen, P Schwerdtfeger
Physical Review A 78 (1), 012511, 2008
272008
Energy-consistent relativistic pseudopotentials for the 4d elements: Atomic and molecular applications
D Figgen, KA Peterson, H Stoll
The Journal of chemical physics 128 (3), 2008
222008
On the performance of two-component energy-consistent pseudopotentials in atomic Fock-space coupled cluster calculations
D Figgen, A Wedig, H Stoll, M Dolg, E Eliav, U Kaldor
The Journal of chemical physics 128 (2), 2008
202008
Relativistic four-and two-component calculations of parity violation effects in chiral tungsten molecules of the form NWXYZ (X, Y, Z= H, F, Cl, Br, or I)
D Figgen, T Saue, P Schwerdtfeger
The Journal of chemical physics 132 (23), 2010
182010
Calculated spectroscopic properties of HgH2
P Botschwina, P Sebald, D Figgen, H Stoll
Molecular Physics 105 (9), 1193-1205, 2007
172007
Ab initio study of the spin–orbit coupling between the A and b3 Π u electronic states of Na2
S Soorkia, F Le Quere, C Léonard, D Figgen
Molecular Physics 105 (9), 1095-1104, 2007
162007
Ab initio study of the spin–orbit coupling between the A and b3 Π u electronic states of Na2
S Soorkia, F Le Quere, C Léonard, D Figgen
Molecular Physics 105 (9), 1095-1104, 2007
162007
Energy-Consistent Pseudopotentials for the 5d ElementsBenchmark Calculations for Oxides, Nitrides, and Pt2
B Spohn, E Goll, H Stoll, D Figgen, KA Peterson
The Journal of Physical Chemistry A 113 (45), 12478-12484, 2009
152009
A systematic ab initio study of the equilibrium geometry and vibrational wave numbers of bismuthine
J Breidung, W Thiel, D Figgen, H Stoll
The Journal of chemical physics 120 (22), 10404-10413, 2004
112004
Transferable scaling factors for vibrational force fields of halogenated molecules based on energy-consistent pseudopotentials
D Figgen, B Metz, H Stoll, G Rauhut
The Journal of Physical Chemistry A 106 (29), 6810-6816, 2002
72002
Accurate Potential Energy Surface and Calculated Spectroscopic Properties for CdH2 Isotopomers
P Sebald, R Oswald, P Botschwina, H Stoll, D Figgen
The Journal of Physical Chemistry A 113 (43), 11772-11782, 2009
62009
Comment on “Atomization energies and enthalpies of formation of the SnBi n (n= 1–3) gaseous molecules by Knudsen cell mass spectrometry”[J. Chem. Phys. 116, 6957 (2002)]
D Figgen, W Müller, M Schweizer, H Stoll, KA Peterson
The Journal of Chemical Physics 118 (10), 4766-4767, 2003
62003
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