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Proceedings

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2015

251
J Paldus, T Sako, and GHF Diercksen
link On the cluster structure of linear-chain fermionic wave functions.
J. Math. Chem. 53, 629 (2015)
Doi:10.1007/s10910-014-0445-7

2014

250
T Sako, J Paldus, and GHF Diercksen
link Angular correlation in He and He-like atomic ions: a manifestation of the genuine and conjugate Fermi holes.
Phys. Rev. A 89, 062501 (2014)
Doi:10.1103/PhysRevA.89.062501

2013

249
J Paldus, T Sako, X Li, and GHF Diercksen
link Symmetry-breaking in the independent particle model: Nature of a singular behavior of Hartree-Fock potentials. (Manuscript)
J. Math. Chem. 51, 427 (2013)
Doi:10.1007/s10910-012-0093-8

2012

248
T Sako, J Paldus, A Ichimura and GHF Diercksen
link Origin of the first Hund rule and the structure of Fermi holes in two-dimensional He-like atoms and two-electron quantum dots.
J. Phys. B 45, 235001 (2012)
Doi:10.1088/0953-4075/45/23/235001

2011

247
T Sako, J Paldus, A Ichimura, and GHF Diercksen
link The origin of Hund's multiplicity rule in singly-excited helium: Existence of a conjugate Fermi hole in the lower spin state.
Phys. Rev. A 83, 032511 (2011)
Doi:10.1103/PhysRevA.83.032511

2010

246
T Sako, J Paldus and GHF Diercksen
link The origin of Hund's multiplicity rule in quasi-two-dimensional two-electron quantum dots.
Phys. Rev. A 81, 022501 (2010)
Doi:10.1103/PhysRevA.81.022501

2009

245
T Sako, J Paldus and GHF Diercksen
link The energy level structure of low-dimensional multi-electron quantum dots. (Manuscript)
Adv. Quantum Chem. 58, 177 (2009)
Doi:10.1016/S0065-3276(09)00709-6

2008

244
T Sako and GHF Diercksen
link Understanding the spectra of few electrons confined in a quasi-one-dimensional nanostructure.
J. Phys.: Condens. Matter 20, 155202 (13 Pages) (2008)
Doi:10.1088/0953-8984/20/15/155202

2007

243
M Hô, JM Hernández-Peréz and GHF Diercksen
link Discretized Born solvent field. A study of physical papameters.
In: Beyond Standard Quantum Chemistry: Applications from Gas to Condensed Phases, 2007, R Hernández-Lamoneda (Editor), Transworld Research Network, Trivandrum, Kerala, India, 2007, pp. 107-116
ISBN: 978-81-7895-293-2
242
T Sako and GHF Diercksen
link Spectra and correlated wavefunctions of two-electrons confined in a quasi-one-dimensional nanostructure.
Phys. Rev. B 75, 115413 (12 Pages) (2007)
Doi:10.1103/PhysRevB.75.115413

2006

241
T Sako, PA Hervieux and GHF Diercksen
link Distribution of oscillator strength in Gaussian quantum dots: an energy flow from center-of-mass mode to internal modes.
Phys. Rev. B 74, 045329 (13 Pages) (2006)
Doi:10.1103/PhysRevB.74.045329
240
JHM Lo, M Klobukowski, D Bielinska-Waz, EWS Schreiner and GHF Diercksen
link Structure and spectra of a confined HeH molecule.
J. Phys. B: At. Mol. Opt. Phys. 39, 2385-2402 (2006)
Doi:10.1088/0953-4075/39/11/006
239
D Bielinska-Waz, JHM Lo, M Klobukowski, EWS Schreiner and GHF Diercksen
link Perturbation theory of the spatial confinement effects in the Rydberg HeH molecule.
Chem. Phys. Letters 422, 391-396 (2006)
Doi:10.1016/j.cplett.2006.02.053

2005

238
F Holka, P Neogrady, V Kellö, M Urban, and GHF Diercksen
link Polarizabilities of confined two electron systems: the 2-electron quantum dot, the hydrogen anion, the helium atom, and the lithium kation.
Mol. Phys. 103, 2747-2761 (2005)
Doi:10.1080/00268970500185674
237
T Sako and GHF Diercksen
link Confined quantum systems: spectra of weakly bound electrons in a strongly anisotropic oblate harmonic oscillator potential.
J. Phys.: Condens. Matter 17, 5159-5178 (2005)
Doi:10.1088/0953-8984/17/34/001
236
JHM Lo, M Klobukowski and GHF Diercksen
link Low-lying excited states of the hydrogen molecule in cylindrical harmonic confinement. (Preprint)
Adv. Quantum Chem. 48, 59-89 (2005)
Doi:10.1016/S0065-3276(05)48006-5
235
JHM Lo, M Klobukowski, D Bielinska-Waz, EWS Schreiner, and GHF Diercksen
link Effects of confinement on the Rydberg molecule NeH.
J. Phys. B: At. Mol. Opt. Phys. 38, 1143-1159 (2005)
Doi:10.1088/0953-4075/38/8/006
234
H Okutsu, T Sako, K Yamanouchi, and GHF Diercksen
link Electronic structure of atoms in laser plasma: a Debye shielding approach.
J. Phys. B: At. Mol. Opt. Phys. 38, 917-927 (2005)
Doi:10.1088/0953-4075/38/7/012
233
S Yamamoto, H Tatewaki and GHF Diercksen.
link Characterization of the higher-excited states of ethylene.
Intern. J. Quantum Chem. 103, 45-53 (2005)
Doi:10.1002/qua.20468

2004

232
M Kieninger, ON Ventura and GHF Diercksen
link A comparative density functional study of the torsional potential of 4-fluoro (trifluoromethoxy)benzene and related species.
Chem. Phys. Letters 389, 405-412 (2004)
Doi:10.1016/j.cplett.2004.03.128
231
T Sako, S Yamamoto and GHF Diercksen
link Confined quantum systems: dipole transition moment of the 2- and 3-electron quantum dots, and of the helium and the lithium atoms in a harmonic oscillator potential.
J. Phys. B: At. Mol. Opt. Phys. 37, 1673-1688 (2004)
Doi:10.1088/0953-4075/37/8/009
230
T Sako, I Cernusak and GHF Diercksen
link Confined quantum systems: structure of the electronic ground state and of the three lowest excited electronic states of the lithium molecule.
J. Phys. B: At. Mol. Opt. Phys. 37, 1091-1102 (2004)
Doi:10.1088/0953-4075/37/8/009

2003

229
S Mandal, PK Mukherjee and GHF Diercksen
link Two electrons in a harmonic potential: an approximate analytical solution.
J. Phys. B: At. Mol. Opt. Phys. 36, 4483-4494 (2003)
Doi:10.1088/0953-4075/36/22/009
228
T Sako and GHF Diercksen
link Confined quantum systems: dipole polarizabilities of the 2-electron quantum dot, the hydrogen negative ion and the helium atom.
J. Phys. B: At. Mol. Opt. Phys. 36, 3743-3759 (2003)
Doi:10.1088/0953-4075/36/18/304
227
T Sako and GHF Diercksen
link Confined quantum systems: spectral properties of 2-electron quantum dots.
J. Phys.: Condens. Matter 15, 5487-5509 (2003)
Doi:10.1088/0953-8984/15/32/310
226
T Sako and GHF Diercksen
link Confined quantum systems: a comparison of the spectral properties of the 2-electron quantum dot, the negative hydrogen ion and the helium atom.
J. Phys. B: At. Mol. Opt. Phys. 36, 1681-1702 (2003)
Doi:10.1088/0953-4075/36/9/302
225
T Sako and GHF Diercksen
link Confined quantum systems: spectral properties of the atoms Helium and Lithium in a power series potential.
J. Phys. B: At. Mol. Opt. Phys. 36, 1433-1457 (2003)
Doi:10.1088/0953-4075/36/7/312

top2002

224
B Saha, PK Mukherjee and GHF Diercksen
link Energy levels and structural properties of compressed hydrogen atom under Debey screening.
Astron. and Astrophys. 396, 337-344 (2002)
Doi:10.1051/0004-6361:20021350
223
B Saha, TK Mukherjee, PK Mukherjee, and GHF Diercksen
link Variational calculations for the energy levels of confined two electron atomic systems.
Theor. Chem. Acc. 108, 305-310 (2002)
Doi:10.1007/s00214-002-0389-z
222
PA Denis, M Kieninger, ON Ventura, RE Cachau, and GHF Diercksen
link Complete basis set and density functional determination of the enthalpy of formation of the controversial HO3 radical. A serious discrepancy between theory and experiment.
Chem. Phys. Letters 365, 440-449 (2002)
Doi:10.1016/S0009-2614(02)01432-X
link Erratum
Chem. Phys. Letters 377, 483-484 (2003)
Doi:10.1016/S0009-2614(03)01078-9
221
PK Mukherjee, J Karwowski and GHF Diercksen
link On the influence of the Debey screening on the spectra of two electron atoms.
Chem. Phys. Letters 363, 323-327 (2002)
Doi:10.1016/S0009-2614(02)01185-5

2001

220
D Bielinska-Waz, GHF Diercksen and M Klobukowski
link Quantum chemistry of confined systems: structure and vibronic spectra of a confined hydrogen molecule.
Chem. Phys. Letters 349, 215-219 (2001)
Doi:10.1016/S0009-2614(01)01226-X
219
S Yamamoto, H Tatewaki, O Kitao, and GHF Diercksen
link Rydberg character of the higher excited states of free base porphin.
Theor. Chem. Acc. 106, 287-296 (2001)
Doi:10.1007/s002140100276
218
M Medved, M Urban, V Kellö, and GHF Diercksen
linkAccuracy assessment of the ROHF-CCSD(T) calculations of static dipole polarizabilities of diatomic radicals: O2, CN and NO.
J. Mol. Struct. (THEOCHEM) 547, 219-232 (2001)
Doi:10.1016/S0166-1280(01)00472-9
217
W Duch, R Adamczak and GHF Diercksen
link Constructive density estimation network based on several different separable transfer functions. (Manuscript)
In: 9th European Symposium on Artificial Neural Networks, Brugge 2001, ESANN'2002 Proceedings, M. Verleysen (Editor), De-facto Publications, 2001, pp. 107-112
ISBN: 2-930307-01-3
216
D Bielinska-Waz, J Karwowski and GHF Diercksen
linkSpectra of confined two-electron atoms
J. Phys. B: At. Mol. Opt. Phys. 34, 1987-2000 (2001)
Doi:10.1088/0953-4075/34/10/312

top2000

215
W Duch, R Adamczak and GHF Diercksen
link Classification, association and pattern completion using neural similarity based methods. (Manuscript)
Applied Mathematics and Computer Science 10, 101-120 (2000)
214
W Duch, R Adamczak and GHF Diercksen
link Feature space mapping neural network applied to structure-activity relationship problems. (Manuscript)
In: 7th International Conference on Neural Information Processing, November 2000, ICONIP-2000 Proceedings, Soo-Young Lee (Editor), Taejon (Korea), 2000, pp 270-274.
ISBN:
213
V Kellö, KP Lawley and GHF Diercksen
link An ab-initio investigation of the dipole moment of the CO2...CO complex
Chem. Phys. Letters 319, 231-237 (2000)
Doi:10.1016/S0009-2614(00)00163-9
212
S Yamamoto, M Karelson and GHF Diercksen
link An ab-initio CI study of the electronic spectra of substituted free-base porphins.
Chem. Phys. Letters 318, 590-596 (2000)
Doi:10.1016/S0009-2614(00)00093-2
211
T Korona, B Jeziorski, R Moszynski, GHF Diercksen
link Degenerate symmetry-adapted perturbation theory of weak interactions between closed- and open-shell monomers: application to Rydberg states of helium hydride
Theor. Chem. Acc. 101, 282-291 (1999)
Doi:10.1007/s002140050442
210
W Duch, R Adamczak and GHF Diercksen
link Neural networks from similarity based perspective (Manuscript)
In: New Frontiers in Computational Intelligence and its Applications (Frontiers in Artificial Intelligence & Applications S.), M Mohammadian (Editor), IOS Press, Amsterdam, 2000, pp 93-108
ISBN: 1586030434

top1999

209
W Duch, R Adamczak and GHF Diercksen
link Neural networks in non-Euclidian spaces
Neural Processing Letters 10, 201-210 (1999)
Doi:10.1023/A:1018728407584
208
W Duch, R Adamczak and GHF Diercksen
link Distance-based multilayer perceptrons (Manuscript)
In: Computational Intelligence for Modelling, Control and Automation '99: Neural Networks and Advanced Control Stategies (Concurrent Systems Engineering S.), M Mohammadian (Editor), IOS Press, Amsterdam 1999, pp 75-80
ISBN: 9051994737
207
I Martin, C Lavin, Y Perez-Delgado, J Karwowski, and GHF Diercksen
link Vertical electron transitions in Rydberg radicals
Advan. Quantum Chem. 32, 181-196 (1999)

top1998

206
H Hornburger and GHF Diercksen
link Derivation of closed analytical expressions for Rosen-Morse Franck-Condon factors.
J. Math. Chem. 24, 39-60 (1998)
Doi:10.1023/A:1019154115691
205
M Urban, P Neogrady, J Raab, and GHF Diercksen
link Assessment of the accuracy of the dipole moments of small radicals calculated by the ROHF-CCSD(T) method.
Coll. Czechoslov. Chem. Commun. 63, 1409-1430 (1998)
Doi:10.1135/cccc19981409
204
W Duch, K Grudzinski GHF Diercksen
link Minimal distance neural methods. (Manuscript)
In: 1998 IEEE International Joint Conference on Neural Networks Proceedings (IJCNN'98). IEEE World Congress on Computational Intelligence. J Dayhoff and A Stubberud (Editors), IEEE, New York, 1998, pp 1299-1304
ISBN: 0-7803-4862-1
203
I Miadokova, V Kellö and GHF Diercksen
link Static dipole polarizabilities and hyperpolarizabilities of dicyanopolyacetylenes.
Chem. Phys. Letters 287, 509-514 (1998)
Doi:10.1016/S0009-2614(98)00197-3
202
M Urban, M Jurek and GHF Diercksen
link Metastability in the sulphur molecule S22+ and S23+ cations. A theoretical study.
Mol. Phys. 94, 199-208 (1998)
Doi:10.1080/002689798168484

top1997

201
ON Ventura, M Kieninger, S Suhai, and GHF Diercksen
link The Water Dimer: Post-Hartree-Fock and density functional calculations on the potential energy surface.
Molecular Engineering 7, 317-348 (1997)
Doi:10.1023/A:1008243505290
200
M Karelson and GHF Diercksen
link Models for simulating molecular properties in condensed systems.
in: Problem Solving in Computational Molecular Science: Molecules in Different Environments, NATO ASI Series, Series C: Mathematical and Physical Sciences - Vol 500, S Wilson and GHF Diercksen (Editors), Kluwer Academic Publishers, Dordrecht, 1997, pp 215-248
ISBN: 0-7923-4751-X
199
M Klobukowski, GHF Diercksen and JM Garcia de la Vega
link Electron affinity of SF2.
Advan. Quantum Chem. 28, 189-203 (1997)
198
N Flocke, M Barysz, J Karwowski, and GHF Diercksen
linkSymmetric group approach to relativistic CI. III. Matrix elements for spin-dependent operators.
Intern. J. Quantum Chem. 61, 21-34 (1997)
Doi:10.1002/(SICI)1097-461X(1997)61:1<21::AID-QUA3>3.0.CO;2-6
197
N Flocke, M Barysz, J Karwowski, and GHF Diercksen
linkSymmetric group approach to relativistic CI. II. Reduction of matrices in the spin space.
Intern. J. Quantum Chem. 61, 11-20 (1997)
Doi:10.1002/(SICI)1097-461X(1997)61:1<11::AID-QUA2>3.0.CO;2-7
196
N Flocke, M Barysz, J Karwowski, and GHF Diercksen
link Symmetric group approach to relativistic CI. I. General formalism.
Intern. J. Quantum Chem. 61, 1-10 (1997)
Doi:

top1996

195
P Graf, A Nitzan and GHF Diercksen
link Phenomenology of electron solvation in polar.
J. Phys. Chemistry 100, 18916-18923 (1996)
Doi:10.1021/jp960961t
194
J von Milczewski, GHF Diercksen and T Uzer
link Computation of the Arnol'd web for the hydrogen atom in crossed electric and magnetic fields.
Phys. Rev. Letters 76, 2890-2893 (1996)
Doi:10.1103/PhysRevLett.76.2890
193
I Martin, AC Lavin, M Velasco, MO Martin, J Karwowski, and GHF Diercksen
link Quantum defect orbital study of electronic transitions in Rydberg molecules. Ammonium and fluoronion radicals.
Chem. Phys. 202, 307-320 (1996)
Doi:10.1016/S0009-2614(01)01226-X
192
D Maley, PL Kilpatrick, EW Schreiner, NS Scott, and GHF Diercksen
link The formal specification of abstract data types and their implementation in Fortran 90: implementation issues concerning the use of pointers.
Comput. Phys. Commun. 98, 167-180 (1996)
Doi:10.1016/0010-4655(96)00093-8

top1995

191
MC Salazar, A De Castro, JL Paz, and GHF Diercksen
link Ab-initio conformational study of the CO ... H2 van der Waals dimer.
Int. J. Quantum Chem. 55, 251-260 (1995)
Doi:10.1002/qua.560550306
190
W Duch and GHF Diercksen
link Feature Space Mapping as a universal adaptive system.
Comput. Phys. Commun. 87, 341-371 (1995)
Doi:10.1016/0010-4655(95)00023-9

top1994

189
J von Milczewski, GHF Diercksen and T Uzer
link Classical dynamics of Rydberg electrons in crossed fields: the structure of phase space and chaos order alternations.
Int. J. Bifurcation Chaos Appl. Sci. Eng. 4, 905-920 (1994)
Doi:10.1142/S0218127494000642
188
J von Milczewski, GHF Diercksen and T Uzer
link Intramanyfold chaos in Rydberg atoms in external fields.
Phys. Rev. Letters 73, 2428-2432 (1994)
Doi:10.1103/PhysRevLett.73.2428
187
GHF Diercksen, M Karelson, T Tamm, and MC Zerner
link Multicavity SCRF calculation of ion hydration energies.
Int. J. Quantum Chem., Quantum Chem. Symp. 28, 339-348 (1994)
Doi:10.1002/qua.560520835
186
R Moszynski, B Jeziorski, GHF Diercksen, and LR Viehland
link Symmetry-adapted perturbation theory potential for the HeK+ molecular ion and transport coefficients of potassium ions in helium.
J. Chem. Phys. 101, 4697-4707 (1994)
Doi:10.1063/1.467459
185
W Duch and GHF Diercksen
link Neural networks as tools to solve problems in physics and chemistry.
Comput. Phys. Commun. 82, 91-103 (1994)
Doi:10.1016/0010-4655(94)90158-9
184
W Duch and GHF Diercksen
link Size-extensivity corrections in configuration interaction methods.
J. Chem. Phys. 101, 3018-3030 (1994)
Doi:10.1063/1.467615
183
GHF Diercksen and GG Hall
link Intelligent software: The OpenMol program.
Computers in Physics, 8, 215-222 (1994)
In: Lecture Notes in Computer Science 796, W. Gentzsch and U. Harms (Editors), Springer-Verlag, Berlin, 1994, p 219-222
ISBN: 3-540-57980-X
Doi:10.1007/BFb0020340

top1993

182
J Karwowski, M Bancewicz, ON Ventura, and GHF Diercksen
link Moments of energy level distribution in vibrational spectra.
J. Phys. A 26, 5581-5593 (1993)
Doi:10.1088/0305-4470/26/20/038
181
I Martin, J Karwowski, GHF Diercksen, and C Lavin
link Quantum defect orbital study of electron transitions in Rydberg molecules. I. Triatomic hydrogen.
Int. J. Quantum Chem., Quantum Chem. Symp. 27, 723-729 (1993)
Doi:10.1002/qua.560480864
180
I Martin, J Karwowski, GHF Diercksen, and C Barrientos
link Transition probabilities in the lithium sequence.
Astron. and Astrophys. Suppl. 100, 595-605 (1993)
Doi: not available

top1992

179
W Duch and GHF Diercksen
link Perturbation theory in multireference spaces.
Phys. Rev. A 46, 95-104 (1992)
Doi:10.1103/PhysRevA.46.95
178
GHF Diercksen and AJ Hernandez
link Finite-field fourth-order MBPT calculations of dipole moments, field, and field-gradient polarizabilities of diatomic molecules.
J. Mol. Struct. (Theochem) 254, 191-203 (1992)
Doi:10.1016/0166-1280(92)80064-S
177
SB Trickey, F Müller-Plathe, GHF Diercksen, and JC Boettger
link Interplanar binding and lattice relaxation in a graphite dilayer.
Phys. Rev. B 45, 4460-4468 (1992)
Doi:10.1103/PhysRevB.45.4460

top1991

176
GHF Diercksen, AJ Sadlej and M Urban
link Electric properties of ionic diatoms: BeO.
Chem. Phys. 158, 19-32 (1991)
Doi:10.1016/0301-0104(91)87051-V
175
GHF Diercksen and AJ Sadlej
link Ground state electric properties of NaH.
Chem. Phys. 158, 9-18 (1991)
Doi:10.1016/0301-0104(91)87050-6
174
I Martin, J Karwowski, C Lavin, and GHF Diercksen
link Quantum defect orbital study of the sodium isoelectronic series.
Physica Scripta 44, 567-573 (1991)
Doi: 10.1088/0031-8949/44/6/010
173
S Canuto, MC Zerner and GHF Diercksen
link Theoretical studies of the absorption spectra of polycyclic aromatic hydrocarbons.
Astrophys. J. 377, 150-157 (1991)
Doi:10.1086/170343
172
GHF Diercksen, J Oddershede, I Paidarova, and JR Sabin
link A calculation of the isotropic and anisotropic spectral moments of the dipol oscillator strength distribution of N2.
Int. J. Quantum Chem. 39, 755-766 (1991)
Doi:10.1002/qua.560390602
171
SPA Sauer, GHF Diercksenand J Oddershede
link Second-order polarization propagator calculations of dynamic dipole polarizabilities and C6 coefficients.
Int. J. Quantum Chem. 39, 667-679 (1991)
Doi:10.1002/qua.560390504
170
V Spirko, A Cejchan and GHF Diercksen
link Rotation-vibration energies of FHF- and ClHCl- from high-level correlated calculations of potential energy surfaces.
Chem. Phys. 151, 45-58 (1991)
Doi:10.1016/0301-0104(91)80005-3

top1990

169
G Ebel, R Krohne, H Meyer, U Buck, R Schinke, T Seelemann, P Andresen, J Schleipen, JJ ter Meulen, and GHF Diercksen
link Rotationally inelastic scattering of NH3 with H2: molecular-beam experiments and quantum calculations.
J. Chem. Phys. 93, 6419-6432 (1990)
Doi:10.1063/1.458958
168
JC Boettger, SB Trickey, F Müller-Plathe, and GHF Diercksen
link Mono- and dilayer modifications of lithium lattice parameters.
J. Phys.: Condens. Matter 2, 9589-9601 (1990)
Doi:10.1088/0953-8984/2/48/012
167
JR Sabin, J Oddershede and GHF Diercksen
link Moments of the dipole oscillator strength distribution and mean excitation energies of helium.
Phys. Rev. A 42, 1302-1306 (1990)
Doi:10.1103/PhysRevA.42.1302
166
F Müller-Plathe and GHF Diercksen
link Molecular photoionisation cross sections by moment theory. An introduction. (Manuscript)
In: Electronic Structure of Atoms, Molecules and Solids, Proceedings of the II Brazilian School on Electronic Structure, Recife, Brazil, 17.-22. July 1989, F. Paixao, J. d'a Castro and S. Canuto (Editors), World Scientific, Singapore, 1990, pp 1-29
ISBN: 981-02-0119-2
165
GHF Diercksen, W Duch and J Karwowski
link CI calculation on the Rydberg spectrum of H3.
Chem. Phys. Letters 168, 69-74 (1990)
Doi:10.1016/0009-2614(90)85104-K
164
GHF Diercksen, W Duch and J Karwowski
link Method for locating errors in Hamiltonian matrices.
Phys. Rev. A 41, 3503-3510 (1990)
Doi:10.1103/PhysRevA.41.3503
163
PW Fowler and GHF Diercksen
link Polarizabilitie of triply bonded molecules: the 14- and 26-electron systems CN-, N2, HCN, C2H2, C2N2, HC3N, and C4H2.
Chem. Phys. Letters 167, 105-110 (1990)
Doi:10.1016/0009-2614(90)85079-R
162
M Urban, GHF Diercksen, AJ Sadlej, and J Noga
link Direct evaluation of one-electron properties in coupled cluster methods.
Theoret. chim. Acta 77, 29-37 (1990)
Doi:10.1007/BF01114650
161
AN Tripathi, VH Smith, Jr, P Kaijser, and GHF Diercksen
link Ab initio calculations of one-electron-scattering properties of ethyne (acetylene) and ethylene molecules.
Phys. Rev. A 41, 2468-2481 (1990)
Doi:10.1103/PhysRevA.41.2468

top1989

160
M Bancewicz, GHF Diercksen and J Karwowski
link Spectral distributions in a model N-electron Hamiltonian.
Phys. Rev. A 40, 5507-5515 (1989)
Doi:10.1103/PhysRevA.40.5507
159
WD Edwards, GHF Diercksen and MC Zerner
link Spin coupling in Cu porphyrin p-cation radicals.
J. Mol. Structure (Theochem) 199, 137-148 (1989)
Doi:10.1016/0166-1280(89)80047-8
158
F Müller-Plathe, GHF Diercksen and L Laaksonen
link Application of the two-dimensional fully-numerical RHF method to open-shell hydrides.
In: Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules, NATO ASI Series, Series C: Mathematical and Physical Sciences - Vol. 271, M. Defranceschi and J. Delhalle (Editors), Kluwer Academic Publishers, 1989, pp 311-315
ISBN: 0-7923-0170-6
157
V Spirko, GHF Diercksen, AJ Sadlej, and M Urban.
link Vibrational spectrum of FHF- from high-level correlated calculations of potential energy surfaces.
Chem. Phys. Letters 161, 519-526 (1989)
Doi:10.1016/0009-2614(89)87032-0
156
KA Long, HG Paretzke, F Müller-Plathe, and GHF Diercksen
link Calculation of double differential cross sections for the interaction of electrons with a water molecule, clusters of water molecules, and liquid water.
J. Chem. Phys. 91, 1569-1578 (1989)
Doi:10.1063/1.457115
155
F Müller-Plathe and GHF Diercksen
link Perturbative-polarization-propagator study of the photoionisation cross section of the water molecule.
Phys. Rev. A 40, 696-711 (1989)
Doi:10.1103/PhysRevA.40.696
154
M Urban, GHF Diercksen, I Cernusak, and Z Havlas
link MBPT and coupled-cluster activation barriers. The model SN2 reaction: H- + CH3F <=> CH4 + F-.
Chem. Phys. Letters 159, 155-158 (1989)
Doi:10.1016/0009-2614(89)87400-7
153
GHF Diercksen and AJ Sadlej
link On the performance of high-level correlated single-reference methods: The energy, dipole moment, and polarizability functions of BH.
J. Chem. Phys. 90, 7300-7305 (1989)
Doi:10.1063/1.456208
152
GHF Diercksen and AJ Sadlej
link Interactions in the halide ion - rare gas system: The F-...He interaction potential.
Chem. Phys. 131, 215-225 (1989)
Doi:10.1016/0301-0104(89)80171-5
151
GHF Diercksen and AJ Sadlej
link Interactions in the halide ion - rare gas system: The Cl-...He interaction potential.
Chem. Phys. Letters 156, 269-274 (1989)
Doi:10.1016/S0009-2614(89)87132-5
150
GHF Diercksen and AJ Sadlej
link A possible determination of the nuclear quadrupole moment of 9Be from molecular calculations of electric properties of BeH+.
Chem. Phys. Letters 155, 127-132 (1989)
Doi:10.1016/S0009-2614(89)87371-3
149
SB Trickey, GHF Diercksen and F Müller-Plathe
link Graphite di-layers and the interstellar polycyclic aromatic hydrocarbon hypothesis.
Astrophys. J. 336, L37-39 (1989)
Doi:10.1086/185356

top1988

148
GHF Diercksen and AJ Sadlej
link Electric properties of ionic diatomics: LiF
Chem. Phys. Letters 153, 93-97 (1988)
Doi:10.1016/0009-2614(88)80138-6
147
V Kellö, J Noga, GHF Diercksen, and AJ Sadlej
link A study of the performance of high-level correlated methods: the energy, dipol moment, and polarizability functions of CO.
Chem. Phys. Letters 152, 387-392 (1988)
Doi:10.1016/0009-2614(88)80111-8
146
L Laaksonen, F Müller-Plathe and GHF Diercksen
link Fully numerical restricted Hartree-Fock calculations on open-shell hydrides: on the basis-set truncation error.
J. Chem. Phys. 89, 4903-4908 (1988)
Doi:10.1063/1.455660
145
I Cernusak, J Noga, GHF Diercksen, and AJ Sadlej
link A study of the reliability of different many-body methods: potential energy curve for the ground state of Be2.
Chem. Phys. 125, 255-260 (1988)
Doi:10.1016/0301-0104(88)87079-4
144
GD Billing and GHF Diercksen
link Rate constants for rotational exitation of ammonia colliding with rotationally exited hydrogen.
Chem. Phys. 124, 77-80 (1988)
Doi:10.1016/0301-0104(88)85083-3
143
AJ Sadlej, GHF Diercksen, J Oddershede, and JR Sabin
link How reliable is the theoretical structure of SiC2?
Chem. Phys. 122, 297-304 (1988)
Doi:10.1016/0301-0104(88)87024-1
142
W Duch, J Karwowski, GHF Diercksen, and S Rettrup
link A comment on several results of CI calculations for H2O.
Chem. Phys. Letters 144, 421-422 (1988)
Doi:10.1016/0009-2614(88)87141-0
141
GHF Diercksen, AJ Sadlej, D Sundholm, and P Pyykkö
link Towards an accurate determination of the nuclear quadrupole moment of Li from molecular data: LiF
Chem. Phys. Letters 143, 163-168 (1988)
Doi:10.1016/0009-2614(88)87031-3
140
M Matos, BO Roos, AJ Sadlej, and GHF Diercksen
link A comparative CAS SCF and MBPT study of first-order electric properties of AlH.
Chem. Phys. 119, 71-77 (1988)
Doi:10.1016/0301-0104(88)80007-7

top1987

139
S Canuto and GHF Diercksen
link Many-body studies of the sstructure and spectra of CO3.
Intern. J. Quantum Chem., Quantum Chem. Symp. 21, 759-760 (1987)
Doi:10.1002/qua.560320779
S Canuto and GHF Diercksen
link Many-body perturbation theory and polarization propagator studies of the structure, energetics, and excitation spectrum of CO3.
Chem. Phys. 120, 375-381 (1988)
Doi:10.1016/0301-0104(88)87223-9
138
F Müller-Plathe and GHF Diercksen
link Properties of the BCl molecule studied by fourth-order many-body perturbation theory.
Intern. J. Quantum Chem., Quantum Chem. Symp. 21, 595-602 (1987)
Doi:10.1002/qua.560320760
137
GD Billing and GHF Diercksen
link Cross sections and rate constants for rotational excitation of NH3 colliding with H2 (j=0) and H2 (j=1).
Chem. Phys. 118, 161-167 (1987)
Doi:10.1016/0301-0104(87)87033-7
136
P Pyykkö, GHF Diercksen, F Müller-Plathe, and L Laaksonen.
link Fully numerical Hartree-Fock calculations on NaF, MgO, BeS, and ArH+. On the dipole moment of ArH+.
Chem. Phys. Letters 141, 535-539 (1987)
Doi:10.1016/0009-2614(87)85076-5
135
GHF Diercksen and AJ Sadlej
link Second order electric properties of the X1Σ+ state of AlH.
Chem. Phys. Letters 141, 530-534 (1987)
Doi:10.1016/0009-2614(87)85075-3
134
GHF Diercksen and J Karwowski
link Invariance properties of the moments of the Hamiltonian matrix as a test of the correctness of configuration interaction programs.
Comput. Phys. Commun. 47, 83-89 (1987)
Doi:10.1016/0010-4655(87)90068-3
133
GHF Diercksen, NE Grüner, JR Sabin, and J Oddershede
link The radiative lifetime of the A1P state of BH.
Chem. Phys. 115, 15-21 (1987)
Doi:10.1016/0301-0104(87)80174-X
132
P Kaijser, VH Smith Jr, AN Tripathi, and GHF Diercksen
link Ab initio calculation of one-electron scattering properties of methane.
Phys. Rev. A 35, 4074-4084 (1987)
Doi:10.1103/PhysRevA.35.4074
131
M Urban, V Kellö, I Cernusak, J Noga, and GHF Diercksen.
link Can the coupled-cluster method improve many-body perturbation theory reaction energies significantly? the H2CO -> H2+CO reaction.
Chem. Phys. Letters 135, 346-351 (1987)
Doi:10.1016/0009-2614(87)85169-2
130
G Danby, DR Flower, P Valiron, E Kochanski, L Kurdi, and GHF Diercksen
link Rotational excitation of para-NH3 by para-H2.
J. Phys. B: At. Mol. Phys. 20, 1039-1058 (1987)
Doi:10.1088/0022-3700/20/5/021
129
P Pyykkö, GHF Diercksen, F Müller-Plathe, and L Laaksonen
link Fully numerical Hartree-Fock calculations on the third-row diatomics AlF, SiO, PN, CS, BCl, SH-, and P2.
Chem. Phys. Letters 134, 575-578 (1987)
Doi:10.1016/0009-2614(87)87196-8
128
GHF Diercksen and PW Langhoff
link Theoretical studies of photoexcitation and ionisation in hydrogen sulfide.
Chem. Phys. 112, 227-244 (1987)
Doi:10.1016/0301-0104(87)80165-9
127
J Oddershede, JR Sabin and GHF Diercksen.
link Stability and confirmation of silicon-carbon compounds. A case study of SiC2, Si2C, and Si3.
In: Understanding Molecular Properties, J. Avery, J.P. Dahl, and Aa.E. Hansen (Editors), Reidel Publishing Company, Dordrecht, 1987, pp 465-480
ISBN: 90-277-2419-9

top1986

126
GHF Diercksen and AJ Sadlej
link MBPT studies of van der Waals molecules. II. The F-...He interaction potential.
Mol. Phys. 59, 889-909 (1986)
Doi:10.1080/00268978600102461
125
G Danby, DR Flower, E Kochanski, L Kurdi, P Valiron, and GHF Diercksen
link Rotational excitation of ortho-NH3 by para-H2.
J. Phys. B: At. Mol. Phys. 19, 2891-2906 (1986)
Doi:10.1088/0022-3700/19/18/019
124
I Cernusak, GHF Diercksen and AJ Sadlej
link Finite field many-body perturbation theory. X. Electric field gradients and other properties of N2.
Chem. Phys. 108, 45-59 (1986)
Doi:10.1016/0301-0104(86)87005-7
123
I Cernusak, GHF Diercksen and M Urban
link On the effect of electron correlation in SN,sub>2 reactions: OH- + CH3F <-> CH3OH + F-.
Chem. Phys. Letters 128, 538-544 (1986)
Doi:10.1016/0009-2614(86)80669-8
122
GHF Diercksen, NE Grüner, JR Sabin, and J Oddershede
link Structures and spectra of triatomic silicon-carbon compounds.
Intern. J. Quantum Chem., Quantum Chem. Symp. 19, 735-736 (1986)
121
I Cernusak, GHF Diercksen and AJ Sadlej
link Multipole polarizabilities of Ar.
Chem. Phys. Letters 128, 18-24 (1986)
Doi:10.1016/0009-2614(86)80138-5
120
GHF Diercksen
link Concepts of a knowledge-based simulation environment in physics.
In: Supercomputers, F.A. Matsen and T. Tajima (Editors), University of Texas Press, Austin, 1986, pp 97-113
ISBN: 0-292-70388-0
119
GD Billing and GHF Diercksen
link Rate constants for rotational excitation of ammonia colliding with hydrogen.
Chem. Phys. 105, 144-158 (1986)
Doi:10.1016/0301-0104(86)80065-9
118
H Meyer, U Buck, R Schinke, and GHF Diercksen
link Rotationally inelastic scattering and potential calculation for NH3+He.
J. Chem. Phys. 84, 4976-4987 (1986)
Doi:10.1063/1.450849
117
GHF Diercksen, V Kellö and AJ Sadlej
link MBPT studies of van der Waals molecules. III. The reliability of apparently accurate calculations for the magnesium dimer.
Chem. Phys. 103, 55-74 (1986)
Doi:10.1016/0301-0104(86)85102-3
116
GHF Diercksen and AJ Sadlej
link Finite-field many-body perturbation theory. IX. Electric properties of ammonia.
Mol. Phys. 57, 509-528 (1986)
Doi:10.1080/00268978600100381
115
I Cernusak, GHF Diercksen and AJ Sadlej
link Fourth-order many-body perturbation-theory study of the electron-correlation contribution to polarizabilities of Ne.
Phys. Rev. A 33, 814-823 (1986)
Doi:10.1103/PhysRevA.33.814
114
JR Sabin, J Oddershede, GHF Diercksen, and NE Grüner
link The calculated electronic excitation spectra of Si2C and Si3.
J. Chem. Phys. 84, 354-360 (1986)
Doi:10.1063/1.450829
113
GHF Diercksen, MR Hermann, BW Fatyga, and PW Langhoff
link Photoionisation of carbon disulfide: theoretical studies of outer-valence-shell partial cross sections.
Chem. Phys. Letters 123, 345-351 (1986)
Doi:10.1016/0009-2614(86)80085-9

top1985

112
R Schinke, V Engel, U Buck, H Meyer, and GHF Diercksen
link Rate constants for rotational transitions of CO scattered by papa-hydrogen.
Astrophys. J. 299, 939-946 (1985)
Doi:10.1086/163760
111
R Schinke and GHF Diercksen
link Vibrational relaxation of CO (n=1) in collisions with He.
J. Chem. Phys. 83, 4516-4521 (1985)
Doi:10.1063/1.449020
110
GD Billing and GHF Diercksen
link Cross sections for rotational excitation of ammonia colliding with helium and hydrogen.
Chem. Phys. Letters 121, 94-98 (1985)
Doi:10.1016/0009-2614(85)87162-1
109
GD Billing, LL Poulsen and GHF Diercksen
link Rate constants for rotational transitions of ortho- and para-NH3 colliding with 4He on an ab-initio potential energy surface.
Chem. Phys. 98, 397-408 (1985)
Doi:10.1016/0301-0104(85)87096-8
108
J Oddershede, JR Sabin, GHF Diercksen, and NE Grüner
link The structure and spectrum of SiC2.
J. Chem. Phys. 83, 1702-1708 (1985)
Doi:10.1063/1.449357
107
J Oddershede, NE Grüner and GHF Diercksen
link Comparison between equation of motion and polarization propagator calculations.
Chem. Phys. 97, 303-310 (1985)
Doi:10.1016/0301-0104(85)87039-7
106
GHF Diercksen, V Kellö and AJ Sadlej
link The ground state potential energy curve of Be2. Is the MBPT approach capable of predicting it?
Chem. Phys. 96, 59-79 (1985)
Doi:10.1016/0301-0104(85)80195-6
105
GHF Diercksen and AJ Sadlej
link Finite-field many-body perturbation theory. VIII. Multiple polarizabilities of the CO molecule.
Chem. Phys. 96, 43-57 (1985)
Doi:10.1016/0301-0104(85)80194-4
104
GHF Diercksen and AJ Sadlej
link Finite-field many-body perturbation theory. VII. A complete fourth-order MBPT study of multipole moments of the CO molecule.
Chem. Phys. 96, 17-41 (1985)
Doi:10.1016/0301-0104(85)80193-2
103
GHF Diercksen, NE Grüner, J Oddershede, and JR Sabin.
link The structure of Si2C and Si3.
Chem. Phys. Letters 117, 29-32 (1985)
Doi:10.1016/0009-2614(85)80398-5
102
MR Hermann, GHF Diercksen, BW Fatyga, and PW Langhoff
link Stieltjes Orbitals for molecular photoexitation and ionisation spectra: N->Vs and N->Vp resonance features in CO and H2CO cross sections.
Intern. J. Quantum Chem., Quantum Chem. Symp. 18, 719-734 (1985)
101
GHF Diercksen and AJ Sadlej
link Multipole moments and polarizabilities of CH4.
Chem. Phys. Letters 114, 187-191 (1985)
Doi:10.1016/0009-2614(85)85084-3
100
Z Bacic, R Schinke and GHF Diercksen
link Vibrational relaxation of CO (n=1) in collissions with H2: II. Influence of H2 rotation.
J. Chem. Phys. 82, 245-253 (1985)
Doi:10.1063/1.448797
99
Z Bacic, R Schinke and GHF Diercksen
link Vibrational relaxation of CO (n=1) in collissions with H2: I. Potential energy surface and test of dynamical approximations.
J. Chem. Phys. 82, 236-244 (1985)
Doi:10.1063/1.448796
98
L Kurdi, E Kochanski and GHF Diercksen
link Determination of the basis set superposition error with DZP basis sets in SCF calculations: CO+H2, NH3+H2, H2+H2.
Chem. Phys. 92, 287-294 (1985)
Doi:10.1016/0301-0104(85)85023-0

top1984

97
V Kellö, M Urban, J Noga, and GHF Diercksen
link Correlation effects and bond-correlation energies in the series of molecules including C1 to C2 hydrocarbons. Fourth-order MB-RSPT calculations.
J. Am. Chem. Soc. 106, 5864-5870 (1984)
Doi:10.1021/ja00332a018
96
JR Eyler, J Oddershede, JR Sabin, GHF Diercksen, and NE Grüner
link Excitation energy of linear C3H3+. Can this ion be detected by laser induced fluorescence in fames?
J. Phys. Chemistry 88, 3121-3123 (1984)
Doi:10.1021/j150658a040
95
R Schinke, H Meyer, U Buck, and GHF Diercksen
link A new rigid-rotor potential energy surface from accurate ab initio calculations and rotationally inelastic scattering data.
J. Chem. Phys. 80, 5518-5530 (1984)
Doi:10.1063/1.446663

top1983

94
GHF Diercksen, BO Roos and AJ Sadlej
link Electron correlation and properties of many-electron systems.
Intern. J. Quantum Chem., Quantum Chem. Symp. 17, 265-288 (1983)
93
GHF Diercksen, NE Grüner and J Oddershede
link Computational implementation of the polarization propagator method.
Comput. Phys. Commun. 30, 349-358 (1983)
Doi:10.1016/0010-4655(83)90076-0
92
GHF Diercksen, V Kellö and AJ Sadlej
link Perturbation theory of the electron correlation effects for atomic and molecular properties. VII. Complete fourth- order MBPT study of the dipole polarizability of H2O.
J. Chem. Phys. 79, 2918-2923 (1983)
Doi:10.1063/1.446114
91
GHF Diercksen, NE Grüner and J Steuerwald
link Computers and computation in molecular physics.
In: Methods in Computational Molecular Physics, NATO ASI Series, Series C: Mathematical and Physical Sciences - Vol 113, G.H.F. Diercksen and S. Wilson (Editors), D. Reidel Publishing Company, Dordrecht, 1983, pp 335-350
ISBN: 90-277-1638-2
90
GHF Diercksen, V Kellö and AJ Sadlej
link Finite-field many-body perturbation theory. V. Quadrupole moments of FH and H2O from complete fourth-order MBPT calculations.
Mol. Phys. 49, 711-725 (1983)
Doi:10.1080/00268978300101491
89
GHF Diercksen and AJ Sadlej
link Finite-field many-body perturbation theory. VI. Multipole polarizabilities of beryllium. A comparative study.
Chem. Phys. 77, 429-434 (1983)
Doi:10.1016/0301-0104(83)85097-6
88
GHF Diercksen, V Kellö, BO Roos, and AJ Sadlej
link Perturbation theory of the electron correlation effects for atomic and molecular properties. VI. Complete active space (CAS) SCF and MBPT calculations of electric properties of the FH molecule.
Chem. Phys. 77, 93-101 (1983)
Doi:10.1016/0301-0104(83)85067-8
87
GHF Diercksen and AJ Sadlej
link Perturbation theory of the electron correlation effects for atomic and molecular properties. V. Quadrupole polarizability of Ne.
Phys. Rev. A 27, 2795-2803 (1983)
Doi:10.1103/PhysRevA.27.2795
86
GHF Diercksen and AJ Sadlej
link Finite-field many-body perturbation theory. IV. Basis set optimization in MBPT calculations of molecular properties. Molecular quadrupole moments.
Theoret. chim. Acta (Berl.) 63, 69-82 (1983)
Doi:10.1007/BF00549156
85
GHF Diercksen, V Kellö and AJ Sadlej
link Complete fourth-order MBPT calculations of the dipole moment and dipole polarizability of FH.
Chem. Phys. Letters 95, 226-231 (1983)
Doi:10.1016/0009-2614(83)87237-6

top1982

84
W von Niessen, LS Cederbaum, J Schirmer, GHF Diercksen and, WP Kraemer
link Ionisation energies of some molecules found in interstellar clouds calculated by a Green's function method.
J. Electr. Spectr. and Rel. Phenomena 28, 45-78 (1982)
Doi:10.1016/0368-2048(82)80016-9
83
GHF Diercksen, M Jaszunski and AJ Sadlej
link Near degeneracy effects and efficiency of MBPT calculations of molecular properties. Polarizability curve of H2.
Chem. Phys. 71, 105-115 (1982)
Doi:10.1016/0301-0104(82)87010-9
82
GHF Diercksen and AJ Sadlej
link Perturbation theory of the electron correlation effects for atomic and molecular properties. IV. Dipole polarizability of the fluoride ion.
Mol. Phys. 47, 33-53 (1982)
Doi:10.1080/00268978200100032
81
GHF Diercksen and AJ Sadlej
link Finite-field many-body perturbation theory. II. SD-MBPT study of the nuclear charge dependence of the electron correlation contribution to the dipole polarizability of 10-electron atomic systems.
Theoret. chim. Acta (Berl.) 61, 485-504 (1982)
Doi:10.1007/BF00549039
80
GHF Diercksen and AJ Sadlej
link Finite-field many-body perturbation theory. Quadrupole polarizability of Be.
Chem. Phys. Letters 89, 423-429 (1982)
Doi:10.1016/0009-2614(82)80013-4
79
GHF Diercksen and AJ Sadlej
link Electric properties of negative ions. Dipole hyperpolarizability of the fluoride ion.
J. Chem. Phys. 76, 4293-4294 (1982)
Doi:10.1063/1.443470
78
GHF Diercksen and AJ Sadlej
link Configuration interaction and perturbation theory of the electron correlation contribution to the dipole polarizability of beryllium.
Chem. Phys. 65, 407-415 (1982)
Doi:10.1016/0301-0104(82)85213-0
77
GHF Diercksen, WP Kraemer, TN Rescingno, CF Bender, B.V. McKoy, S.R.Langhoff, and P.W. Langhoff
link Theoretical studies of photoexcitation and ionization in H2O.
J. Chem. Phys. 76, 1043-1057 (1982)
Doi:10.1063/1.443072

top1981

76
GHF Diercksen and AJ Sadlej
link Electric properties of negative ions. Dipole polarizability of the chloride ion.
Chem. Phys. Letters 84, 390-396 (1981)
Doi:10.1016/0009-2614(81)80370-3
75
GHF Diercksen, WP Kraemer and AJ Sadlej
link Unlinked cluster effects in limited CI calculations of molecular properties.
Chem. Phys. Letters 82, 117-121 (1981)
Doi:10.1016/0009-2614(81)85119-6
74
GHF Diercksen and AJ Sadlej
link Perturbation theory of the electron correlation effects for atomic and molecular properties. III. Fourth-order corrections to molecular dipole moments and polarizabilities.
Chem. Phys. 61, 293-304 (1981)
Doi:10.1016/0301-0104(81)85149-X
73
GHF Diercksen and AJ Sadlej
link Perturbation theory of the electron correlation effects for atomic and molecular properties. Second- and third-order correlation corrections to molecular dipole moments and polarizabilities.
J. Chem. Phys. 75, 1253-1266 (1981)
Doi:10.1063/1.442175
72
GHF Diercksen, BO Roos and AJ Sadlej Legitimate calculation of first-order molecular properties in the case of limited CI functions. Dipole moments.
Chem. Phys. 59, 29-39 (1981)
Doi:10.1016/0301-0104(81)80082-1
71
W von Niessen, LS Cederbaum, W Domcke, and GHF Diercksen
link Green's function calculations on the complete valence ionisation spectro of HF, HCl, HBr AND HI.
Chem. Phys. 56, 43-52 (1981)
Doi:10.1016/0301-0104(81)85098-7

top1980

70
LD Thomas, WP Kraemer and GHF Diercksen
link Rotational excitation of Co by He impact.
Chem. Phys. 51, 131-139 (1980)
Doi:10.1016/0301-0104(80)80088-7
69
W von Niessen and GHF Diercksen
link Interpretation of the photoelectron spectrum of S2N2 by Green's function calculations.
J. Electr. Spectr. and Rel. Phenomena 20, 95-103 (1980)
Doi:10.1016/0368-2048(80)85009-2
68
LD Thomas, WP Kraemer and GHF Diercksen
link Low-angle scattering of Li+ by CO.
Chem. Phys. Letters 74, 445-448 (1980)
Doi:10.1016/0009-2614(80)85249-3
67
GHF Diercksen and WP Kraemer
link External standard data structures for computation in chemistry.
In: Lawrence Berkeley Laboratory. NRCC Proceedings 7: Proceedings of the Conference [on] Software Standards in Chemistry: held at the University of Utah, July 25-27, 1979. Springfield, 1980
Comput. Phys. Commun. 25, 1-6 (1982)
Doi:10.1016/0010-4655(82)90038-8

top1979

66
W von Niessen, WP Kraemer and GHF Diercksen
link Interpretation of the photoelectron spectra of the azabenzenes by many-body calculations.
Chem. Phys. 41, 113-132 (1979)
Doi:10.1016/0301-0104(79)80137-8
65
W von Niessen, WP Kraemer and GHF Diercksen
link SF6: Large scale ab-initio calculations and the assignment of the photoelectron spectrum.
Chem. Phys. Letters 63, 65-68 (1979)
Doi:10.1016/0009-2614(79)80457-1
64
W von Niessen and GHF Diercksen
link Interpretation of the photoelectron spectrum of norbornadiene: a Green's function approach.
J. Electr. Spectr. and Rel. Phenomena 16, 351-357 (1979)
Doi:10.1016/0368-2048(79)80031-6

top1978

63
W von Niessen, GHF Diercksen and LS Cederbaum
link On the assignment of the photoelectron spectrum of trans-oxalyl fluoride.
J. Am. Chem. Soc. 100, 6347-6349 (1978)
Doi:10.1021/ja00488a011
62
LS Cederbaum, W Domcke, J Schirmer, W von Niessen, G.H.F. Diercksen, and W.P. Kraemer
link Correlation effects in the ionization of hydrocarbons.
J. Chem. Phys. 69, 1591-1603 (1978)
Doi:10.1063/1.436733
61
LD Thomas, WP Kraemer and GHF Diercksen Classical trajectory study on an ab-initio CI vibrator potential energy surface for Li+-CO differential cross sections.
Chem. Phys. 30, 33-40 (1978)
Doi:10.1016/0301-0104(78)85104-0
60
LD Thomas, WP Kraemer and GHF Diercksen
link Comparison of classical mechanics and the coupled states approximation for Li+-CO scattering on an ab-initio calculated CI potential energy surface.
Chem. Phys. 27, 237-243 (1978)
Doi:10.1016/0301-0104(78)88008-2
59
WP Kraemer, P Hennig and GHF Diercksen
link Identification of interstellar molecules by quantum mechanical ab-inition calculations.
In: Proceedings of the 21st Liege International Astrophysical Symposium 1977, 1978, pp 87-99
ISBN:
58
P Hennig, WP Kraemer, GHF Diercksen, and G Strey
link SCF-CI studies on the electronic ground state of water: potential energy hypersurface and spectroscopic constants.
Theoret. Chim. Acta (Berl.) 47, 233-248 (1978)
Doi:10.1007/BF00577165

top1977

57
W von Niessen, GHF Diercksen and LS Cederbaum
link On the accuracy of ionization potentials calculated by Green's functions.
J. Chem. Phys. 67, 4124-4131 (1977)
Doi:10.1063/1.433827
56
W Domcke, LS Cederbaum, W von Niessen, and GHF Diercksen
link On the photoelectron spectrum of PN.
J. Electr. Spectr. and Rel. Phenomena 11, 239-243 (1977)
Doi:10.1016/0368-2048(77)85115-3
55
GHF Diercksen and WP Kraemer
link SCF-MO LCGO studies on electrolytic dissociation: The system LiF.nH2O (n=1,2).
In: Metal-Ligand Interactions in Organic Chemistry 2, B. Pullmann and N. Goldblum (Editors), D. Reidel Publishing Company, Dordrecht, 1977, pp 331-376
ISBN: 90-277-0745-5
54
W von Niessen, LS Cederbaum, W Domcke, and GHF Diercksen
link Many-body calculations on molecules with second-row atoms: H2S and H2CS.
J. Chem. Phys. 66, 4893-4899 (1977)
Doi:10.1063/1.435389
53
W von Niessen, GHF Diercksen and LS Cederbaum
link The electronic structure of molecules by a many-body approach. Assignment of the photoelectron spectrum of para-C6H4F2.
Chem. Phys. Letters 45, 295-299 (1977)
Doi:10.1016/0009-2614(77)80273-X
52
P Swanstroem, WP Kraemer and GHF Diercksen
link Calculation of molecular one-electron properties. A comparative study on FH and H2O.
Theoret. Chim. Acta (Berl.) 44, 109-127 (1977)
Doi:10.1007/BF00549095

top1976

51
W von Niessen, LS Cederbaum, W Domcke, and GHF Diercksen
link Ionization potentials of HCN and HNC by a Green's function method.
Mol. Phys. 32, 1057-1061 (1976)
Doi:10.1080/00268977600102451
50
W von Niessen, GHF Diercksen, LS Cederbaum, and W Domcke
link Ionisation potentials of ethylene, allene and butatriene by a Green's function method.
Chem. Phys. 18, 469-476 (1976)
Doi:10.1016/0301-0104(76)87125-X
49
BO Roos, WP Kraemer and GHF Diercksen
link SCF-CI studies of the equilibrium structure and the proton transfer barrier H3O2-.
Theoret. Chim. Acta (Berl.) 42, 77-82 (1976)
Doi:10.1007/BF00548292
48
WP Kraemer and GHF Diercksen
link Identification of interstellar X-ogen as HCO+.
Astrophys. J. 205, L97-L100 (1976)
Doi: not available
47
W von Niessen, LS Cederbaum and GHF Diercksen
link The electronic structure of molecules by a many-body approach. IV Ionization potentials and one-electron properties of pyrrole and pPhosphole.
J. Am. Chem. Soc. 98, 2066-2073 (1976)
Doi:10.1021/ja00424a008

top1975

46
GHF Diercksen
link Configuration interaction by the method of bonded functions. Construction of a complete and unique list of bonded functions.
Theoret. Chim. Acta (Berl.) 40, 283-285 (1975)
Doi:10.1007/BF00668333
45
VH Smith Jr, GHF Diercksen and WP Kraemer
link The influence of electron correlation on the Compton profile of H2O.
Physics Letters A 54, 319-320 (1975)
Doi:10.1016/0375-9601(75)90276-5
44
W von Niessen, LS Cederbaum, GHF Diercksen, and G Hohlneicher
link The electronic structure of molecules by a many-body approach. VI. The assignment of the He II photoelectron spectrum of SF6.
Chem. Phys. 11, 399-407 (1975)
Doi:10.1016/0301-0104(75)80058-9
43
W von Niessen, GHF Diercksen and LS Cederbaum
link The electronic structure of molecules by a many-body approach. II. Ionization potentials and one-electron properties of pyridine and phosphoridine.
Chem. Phys. 10, 345-360 (1975)
Doi:10.1016/0301-0104(75)87048-0
42
GHF Diercksen and WP Kraemer
link Fundamentals of computer hard- and software in relation to quantum chemical calculation.
In: Computational Techniques in Quantum Chemistry and Molecular Physics, NATO ASI Series, Series C: Mathematical and Physical Sciences - Vol 15. G.H.F. Diercksen, B.T. Sutcliffe and A. Veillard (Editors), D. Reidel Publishing Company, Dordrecht, 1975, pp 107-199
ISBN: 90-277-0588-7
41
W von Niessen, GHF Diercksen and WP Kraemer
link Can Hartree-Fock limit wavefunctions be calculated with Gaussian basis functions? - FH again.
In: Quantum Chemistry, The State of the Art, Proceedings of SRC Atlas Symposium No. 4, V.R. Saunders and J. Brown (Editors), Atlas Computer Laboratory, Chilton, 1975, pp 221-227
40
GHF Diercksen, WP Kraemer and BO Roos
link SCF-CI studies of correlation effects on hydrogen bonding and ion hydration. The systems: H2O, H+.H2O, Li+.H2O, F-.H2O and H2O.H2O.
Theor. Chim. Acta (Berl.) 36, 249-274 (1975)
Doi:10.1007/BF00549690

top1974

39
MH Whangbo, VH Smith, Jr, E Clementi, GHF Diercksen, and W von Niessen
link Hydrogen bonding and the Compton profile of water.
J. Phys. B: Atom. Molec. Phys. 7, L427-L430 (1974)
Doi:10.1088/0022-3700/7/15/005
38
GHF Diercksen and BT Sutcliffe
link Configuration interaction by the method of bonded functions. Some preliminary calculations.
Theor. Chim. Acta (Berl.) 34, 105-114 (1974)
Doi:10.1007/BF00551361
In: Quantum Chemistry, The State of the Art, Proceedings of SRC Atlas Symposium No. 4, V.R. Saunders and J. Brown (Editors), Atlas Computer Laboratory, Chilton, 1975, pp 103-108
37
L Biermann and G Diercksen
link On the chemical constitution of cometary nuclei.
Origins of Life 5, 297-301 (1974)
Doi:10.1007/BF01207631
36
GHF Diercksen
link Optimized transformation of four center integrals.
Theor. Chim. Acta (Berl.) 33, 1-6 (1974)
Doi:10.1007/BF00527620

top1973

35
GHF Diercksen
link Quantentheoretische Untersuchungen intermolekularer Wechselwirkungen in ionisch-wäßrigen Lösungen und Dampfphasen
München, Techn. Univ., Habil.-Schr., München, 1973
34
GHF Diercksen, W von Niessen and WP Kraemer
link SCF-LCGO-MO studies on the fluoronium ion FH2+ and its hydrogen bonding interaction with hydrogen fluoride FH.
Theoret. chim. Acta (Berl.) 31, 205-214 (1973)
Doi:10.1007/BF00526510

top1972

33
GHF Diercksen, WP Kraemer and W von Niessen
link SCF-MO-LCGO studies on hydrogen bonding. The system NH3.H2O.
Theoret. chim. Acta (Berl.) 28, 67-74 (1972)
Doi:10.1007/BF00528873
32
WP Kraemer and GHF Diercksen
link SCF-LCGO-MO studies on the hydration of ions: The system F-.2H2O.
Theoret. chim. Acta (Berl.) 27, 265-272 (1972)
Doi:10.1007/BF01046369
31
WP Kraemer and GHF Diercksen
link SCF-MO-LCGO studies on hydrogen bonding. The system HOHOH-.
Theoret. chim. Acta (Berl.) 23, 398-403 (1972)
Doi:10.1007/BF00526447
30
WP Kraemer and GHF Diercksen
link SCF-MO-LCGO studies on the hydration of ions: The system Li+.H2O.
Theoret. chim. Acta (Berl.) 23, 393-397 (1972)
Doi:10.1007/BF00526446
29
GHF Diercksen and WP Kraemer
link SCF-MO-LCGO studies on the hydration of ions: The systems H+.H2O, Li+.H2O, and Na+.H2O.
Theoret. chim. Acta (Berl.) 23, 387-392 (1972)
Doi:10.1007/BF00526445

top1971

28
GHF Diercksen
link SCF-MO-LCGO studies on hydrogen bonding. The water dimer.
Theoret. chim. Acta (Berl.) 21, 335-367 (1971)
Doi:10.1007/BF00528559

top1970

27
GHF Diercksen and WP Kraemer
link SCF-MO-LCGO studies on hydrogen bonding. The Hydrogen Fluoride Dimer.
Chem. Phys. Letters 6, 419-422 (1970)
Doi:10.1016/0009-2614(70)85181-8
26
GHF Diercksen and WP Kraemer
link SCF-MO-LCGO studies on hydrogen bonding. The System FHOH.
Chem. Phys. Letters 5, 570-572 (1970)
Doi:10.1016/0009-2614(70)85049-7
25
WP Kraemer and GHF Diercksen
link SCF-MO-LCGO studies on hydrogen bonding. The system H2OHOH2+.
Chem. Phys. Letters 5, 463-465 (1970)
Doi:10.1016/0009-2614(70)85108-9

top1969

24
GHF Diercksen
link SCF-MO-LCGO studies on hydrogen bonding. The water dimer.
Chem. Phys. Letters 4, 373-375 (1969)
Doi:10.1016/0009-2614(69)80267-8
23
J Haase, R Janoschek, H Preuß und GHF Diercksen
link Wellenmechanische Absolutrechnungen an Acetylen und einfach halogensubstituierten Acetylenen.
J. Mol. Structure 3, 165-169 (1969)
Doi:10.1016/0022-2860(69)80019-0

top1968

22
R McWeeny and GHF Diercksen
link Self-consistent perturbation theory. II. Extension to open shells.
J. Chem. Phys. 49, 4852-4856 (1968)
Doi:10.1063/1.1669970
21
R Janoschek, GHF Diercksen und H Preuß
link Wellenmechanische Untersuchungen an der Wasserstoffbrücke zwischen zwei Berylliumatomen.
Intern. J. Quantum Chem. 2, 159-163 (1968)
Doi:10.1002/qua.560020115
20
GHF Diercksen
link Über eine Näherung zur Lösung des "Self-consistant-Field" Verfahrens für Systeme mit ungepaarten Elektronen I. Die Methode.
Intern. J. Quantum Chem. 2, 55-67 (1968)
Doi:10.1002/qua.560020107

top1967

19
I Funke, H Preuß und GHF Diercksen
link Quantenchemische Berechnung der Energiehyperfläche von H2+HeH+, I.
Mol. Phys. 13, 517-522 (1967)
Doi:10.1080/00268976700101441
18
G Janoschek, H. Preuß und GHF Diercksen
link Wellenmechanische Strukturuntersuchung am Benzol.
Intern. J. Quantum Chem. 1S, 209-216 (1967)
17
G Janoschek, GHF Diercksen und H Preuß
link Wellenmechanische Strukturuntersuchungen am Lithiumcyclopentadienyl LiC5H5.
Intern. J. Quantum Chem. 1S, 205-208 (1967)
16
G Janoschek, H Preuß und GHF Diercksen
link Wellenmechanische Absolutrechnungen an Molekülen und Atomsystemen mit der SCF-MO-LC(LCGO) Methode. XI. Das Hydroxylanion OH.
Intern. J. Quantum Chem. 1, 649-652 (1967)
Doi:10.1002/qua.560010514
15
G von Buenau, GHF Diercksen und H Preuß
link Wellenmechanische Absolutrechnungen an Molekülen und Atomsystemen mit der SCF-MO-LC(LCGO) Methode. X. Das Methylkation CH3+.
Intern. J. Quantum Chem. 1, 645-647 (1967)
Doi:10.1002/qua.560010513
14
H Preuß und GHF Diercksen
link Wellenmechanische Absolutrechnungen an Molekülen und Atomsystemen mit der SCF-MO-LC(LCGO) Methode. IX. Das System Li2H-.
Intern. J. Quantum Chem. 1, 641-644 (1967)
Doi:10.1002/qua.560010512
13
GHF Diercksen und H Preuß
link Wellenmechanische Absolutrechnungen an Molekülen und Atomsystemen mit der SCF-MO-LC(LCGO) Methode. VIII. Das System Li2H+.
Intern. J. Quantum Chem. 1, 637-640 (1967)
Doi:10.1002/qua.560010511
12
H Preuß und GHF Diercksen
link Wellenmechanische Absolutrechnungen an Molekülen und Atomsystemen mit der SCF-MO-LC(LCGO) Methode. VII. Das System LiH2-.
Intern. J. Quantum Chem. 1, 631-635 (1967)
Doi:10.1002/qua.560010510
11
H Preuß und GHF Diercksen
link Eine Rechenzeitsparende Programmierung des Wellenmechanischen Self-Consistent-Field Verfahrens für Moleküle. (SCF-MO-LCGO-Verfahren).
Intern. J. Quantum Chem. 1, 605-613 (1967)
Doi:10.1002/qua.560010508
10
R Janoschek, GHF Diercksen und H Preuß
link Wellenmechanische Absolutrechnungen an Molekülen und Atomsystemen mit der SCF-MO-LC(LCGO) Methode. VI. Das Methan CH4.
Intern. J. Quantum Chem. 1, 373-378 (1967)
Doi:10.1002/qua.560010411
9
H Preuß und GHF Diercksen
link Wellenmechanische Absolutrechnungen an Molekülen und Atomsystemen mit der SCF-MO-LC(LCGO) Methode. V. Bindungsbeteiligung der Inneren Elektronen des C-Atoms.
Intern. J. Quantum Chem. 1, 369-372 (1967)
Doi:10.1002/qua.560010410
8
GHF Diercksen und H Preuß
link Wellenmechanische Absolutrechnungen an Molekülen und Atomsystemen mit der SCF-MO-LC(LCGO) Methode. IV. Das Aethylen C2H4.
Intern. J. Quantum Chem. 1, 365-368 (1967)
Doi:10.1002/qua.560010409
7
H Preuß und GHF Diercksen
link Wellenmechanische Absolutrechnungen an Molekülen und Atomsystemen mit der SCF-MO-LC(LCGO) Methode. III. Das Cyclopropan C3H6.
Intern. J. Quantum Chem. 1, 361-364 (1967)
Doi:10.1002/qua.560010408
6
GHF Diercksen und H Preuß
link Wellenmechanische Absolutrechnungen an Molekülen und Atomsystemen mit der SCF-MO-LC(LCGO) Methode. II. Das Benzol C6H6.
Intern. J. Quantum Chem. 1, 357-359 (1967)
Doi:10.1002/qua.560010407
5
H Preuß und GHF Diercksen
link Wellenmechanische Absolutrechnungen an Molekülen und Atomsystemen mit der SCF-MO-LC(LCGO) Methode. I. Das Cyclopentadienylanion C5H5-.
Intern. J. Quantum Chem. 1, 349-355 (1967)
Doi:10.1002/qua.560010406

top1966

4
H Preuß und GHF Diercksen
link Erste Mitteilung über Absolutrechnungen nach der neuen SCF-MO-LC(LCGO)-Methode am Benzol und Cyclopentadienylanion.
Z. Naturforsch. 21, 863 (1966)
3
GHF Diercksen and R McWeeny
link Self-consistent perturbation theory. I. General formulation and some applications.
J. Chem. Phys. 44, 3554-3560 (1966)
Doi:10.1063/1.1727264

top1965

2
WA Bingel, GHF Diercksen und H Preuß
link Über eine Randlochkartei zur Dokumentation der Quantentheoretischen Chemie (DQC).
Theoret. chim. Acta (Berl.) 3, 117-125 (1965)
Doi:10.1007/BF00526537

top1963

1
GHF Diercksen und H Preuß
link Beiträge zur Theorie der π-Elektronensysteme von Hückel und Hartmann. I. Gleichatomige Systeme.
Theoret. chim. Acta (Berl.) 1, 432-447 (1963)
Doi:10.1007/BF00527093

GHF Diercksen
link Beiträge zur Erweiterung der Hückel'schen Theorie der π-Elektronensysteme.
Frankfurt am Main, Johann Wolfgang Goethe-Universität, Doktorarbeit, 1963

top1961


GHF Diercksen
link Infrarotspektren von Kohlenmomoxyd nach Adsorption an im Hochvakuum aufgedampften Platin- und Kupferfilmen.
Hannover, Technische Hochschule Hannover, Diplomarbeit, 1961



topProceedings


5
S. Wilson and G.H.F. Diercksen (Eds.)
Problem Solving in Computational Molecular Science: Molecules in Different Environments
NATO Science Series C, Vol. 500
Kluwer 1997, ISBN 978-0792347514, ISBN 079234751X
Springer 2012, ISBN-13: 978-9401065061, ISBN-10: 9401065063
4
S. Wilson and G.H.F. Diercksen (Eds.)
Methods in Computational Molecular Physics
NATO Science Series B, Vol. 293
Springer 1992 (Rep.), ISBN-13: 978-1461574217, ISBN-10: 1461574218, 2013 (Rep.)
3
G.H.F. Diercksen, W.F. Huebner, and P.W. Langhoff (Eds.)
Molecular Astrophysics: State of the Art and Future Directions
Nato Science Series C, Vol. 157
Reidel 1985, ISBN-13: 978-9027720818, ISBN-10: 9027720819
Springer 2013, ISBN-13: 978-9401088985, ISBN-10: 9401088985
2
G.H.F. Diercksen and S. Wilson (Eds.)
Methods in Computational Moleculer Physics
NATO Science Series C, Vol. 113
Reidel 1983
Springer, ISBN-13: 978-94-009-7202-5 (Print) ISBN-13: 978-94-009-7200-1 (Online)
1
G.H.F. Diercksen, B.T. Sutcliffe, and A Veillard (Eds.)
Problem Solving in Quantum Chemistry and Molecular Science
NATO Science Series C, Vol. 15
Kluwer 1975, ISBN 978-9027705884, ISBN 9027705887
Springer 2011, 2013, ISBN-13: 978-9401018173, ISBN-10: 9401018170


top Comments to: Geerd HF Diercksen email ghd@mpa-garching.mpg.de