Geerd Diercksen
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German theoretical chemist
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Chemistry
Geerd Diercksen's Degrees
- PhD Chemistry University of Göttingen
Why Is Geerd Diercksen Influential?
(Suggest an Edit or Addition)According to Wikipedia, Geerd Heinrich Friedrich Diercksen is a German theoretical chemist and a pioneer in computational chemistry. In 1963 he was awarded his PhD, supervised by Heinz-Werner Preuß at the Johann Wolfgang Goethe-Universität in Frankfurt am Main, in 1973 he was awarded his habilitation in Chemistry by the Technische Universität München and in 1983 he was appointed professor . From 1965 to 2001 he worked as scientific staff at the Max-Planck-Institut für Astrophysik and since 2001 he works there as scientist emeritus.
Geerd Diercksen's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Methods in Computational Molecular Physics (1983) (521)
- Self‐Consistent Perturbation Theory. II. Extension to Open Shells (1968) (345)
- SCF-CI studies of correlation effects on hydrogen bonding and ion hydration (1975) (257)
- Correlation effects in the ionization of hydrocarbons (1978) (192)
- Self‐Consistent Perturbation Theory. I. General Formulation and Some Applications (1966) (186)
- Legitimate calculation of first-order molecular properties in the case of limited CI functions. Dipole moments (1981) (127)
- Computational techniques in quantum chemistry and molecular physics : proceedings of the NATO Advanced Study Institute held at Ramsau, Germany, 4-21 September, 1974 (1975) (124)
- SCF-MO-LCGO studies on hydrogen bonding. The water dimer (1971) (116)
- Energy levels and structural properties of compressed hydrogen atom under Debye screening (2002) (115)
- Interpretation of the photoelectron spectra of the azabenzenes by many-body calculations (1979) (110)
- Rotational excitation of CO by He impact (1980) (107)
- Feature space mapping as a universal adaptive system (1995) (106)
- The electronic structure of molecules by a many-body approach: II. Ionization potentials one-electron properties of pyridine and phosphoridine (1975) (101)
- Perturbation theory of the electron correlation effects for atomic and molecular properties. Second‐ and third‐order correlation corrections to molecular dipole moments and polarizabilities (1981) (99)
- Theoretical studies of photoexcitation and ionization in H2O (1982) (98)
- Size‐extensivity corrections in configuration interaction methods (1994) (81)
- Optimized transformation of four center integrals (1974) (79)
- Confined quantum systems: a comparison of the spectral properties of the two-electron quantum dot, the negative hydrogen ion and the helium atom (2003) (78)
- Comparison between equation of motion and polarization propagator calculations (1985) (77)
- SCF MO LCGO studies on hydrogen bonding. (1970) (75)
- On the influence of the Debye screening on the spectra of two-electron atoms (2002) (73)
- A new rigid‐rotor H2–CO potential energy surface from accurate ab initio calculations and rotationally inelastic scattering data (1984) (65)
- SCF MO LCGO studies on hydrogen bonding the system (FHOH (1970) (65)
- The structure of Si2C and Si3 (1985) (63)
- Finite-field many-body perturbation theory. X. Electric field gradients and other properties of N2 (1986) (63)
- Finite-field many-body perturbation theory. VII. A complete fourth-order MBPT study of multipole moments of the CO molecule (1985) (62)
- Green's function calculations on the complete valence ionization spectra of HF, HCl, HBr AND HI (1981) (61)
- Identification of interstellar X-ogen as HCO + . (1976) (60)
- SCF MO LCGO studies on the hydration of ions: The systems H+H2O, Li+H2O, and Na+H2O (1972) (60)
- Confined quantum systems: spectral properties of the atoms helium and lithium in a power series potential (2003) (59)
- Perturbation theory of the electron correlation effects for atomic and molecular properties. VII. Complete fourth‐order MBPT study of the dipole moment and dipole polarizability of H2O (1983) (58)
- Finite-field many-body perturbation theory. IX: Electric properties of ammonia (1986) (58)
- Quantum chemistry of confined systems: structure and vibronic spectra of a confined hydrogen molecule (2001) (58)
- Spectra of confined two-electron atoms (2001) (57)
- SCF MO LCGO studies of hydrogen bonding: The hydrogen fluoride dimer (1970) (57)
- Rate constants for rotational transitions of CO scattered by para-hydrogen (1985) (57)
- SCF MO LCGO studies on hydrogen bondng. The water dimer (1969) (54)
- Quantum defect orbital study of electronic transitions in Rydberg molecules: ammonium and fluoronium radicals (1996) (54)
- The structure and spectrum of SiC2 (1985) (53)
- Rotationally inelastic scattering and potential calculation for NH3+He (1986) (53)
- Ionization potentials of ethylene, allene and butatriene by a green function method (1976) (51)
- Ionization energies of some molecules found in interstellar clouds calculated by a Green's function method. (1982) (51)
- Polarisabilities of triply bonded molecules: The 14- and 26-electron systems CN−, N2, HCN, C2H2, C2N2, HC3N and C4H2 (1990) (51)
- SCF-CI studies of the equilibrium structure and the proton transfer barrier H3O2− (1976) (51)
- Perturbation theory of the electron correlation effects for atomic and molecular properties IV. Dipole polarizability of the fluoride ion (1982) (50)
- Electronic structure of atoms in laser plasmas: a Debye shielding approach (2005) (47)
- Many‐body calculations on molecules with second‐row atoms: H2S and H2CS (1977) (45)
- Unlinked cluster effects in limited CI calculations of molecular properties (1981) (44)
- Finite-field many-body perturbation theory IV. Basis set optimization in MBPT calculations of molecular properties. Molecular quadrupole moments (1983) (44)
- The electronic structure of molecules by a many-body approach. IV. Ionization potentials and one-electron properties of pyrrole and phosphole (1976) (43)
- Rate constants for rotational excitation of ortho- and para-NH3 colliding with 4He on an Ab initio potential energy surface (1985) (42)
- Electric properties of negative ions: Dipole polarizability of the chloride ion (1981) (42)
- Finite-field many-body perturbation theory (1983) (40)
- Neural networks as tools to solve problems in physics and chemistry (1994) (40)
- Molecular astrophysics: State of the art and future directions; Proceedings of the Advanced Research Workshop, Bad Windsheim, West Germany, July 8-14, 1984 (1985) (39)
- The electronic structure of molecules by a many-body approach: VI. The assignment of the HeII photoelectron spectrum of SF6 (1975) (39)
- Theoretical studies of photoexcitation and ionization in hydrogen sulfide (1987) (37)
- Multipole polarizabilities of Ar (1986) (37)
- The calculated electronic excitation spectra of Si2C and Si3 (1986) (37)
- Fully numerical hartree-fock calculations on the third-row diatomics AlF, SiO, PN, CS, BCl, SH- and P2 (1987) (36)
- Calculation of molecular one-electron properties (1977) (36)
- Complete basis set and density functional determination of the enthalpy of formation of the controversial HO3 radical: a discrepancy between theory and experiment (2002) (36)
- Vibrational relaxation of CO(n=1) in collisions with He (1985) (35)
- Intelligent Software: The OpenMol Program (1994) (34)
- Confined quantum systems: spectral properties of two-electron quantum dots (2003) (34)
- Multipole moments and polarizabilities of CH4 (1985) (34)
- Low-Lying Excited States of the Hydrogen Molecule in Cylindrical Harmonic Confinement (2005) (34)
- The ground state potential energy. Curve of Be2: Is the MBPT approach capable of predicting it? (1985) (33)
- MBPT studies of van der Waals molecules (1986) (33)
- Perturbation theory of the electron correlation effects for atomic and molecular properties. III. Fourth-order corrections to molecular dipole moments and polarizabilities (1981) (33)
- SCF MO LCGO studies on the hydration of ions: The system Li+·2H2O (1972) (33)
- Rotational excitation of ortho-NH3 by para-H2 (1986) (32)
- Ionization potentials of HCN and HNC by a Green's function method (1976) (32)
- Second-order polarization propagator calculations of dynamic dipole polarizabilities and C6 coefficients (1991) (31)
- Accuracy assessment of the ROHF — CCSD(T) calculations of static dipole polarizabilities of diatomic radicals: O2, CN, and NO (2001) (30)
- 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 (1982) (30)
- On the accuracy of ionization potentials calculated by Green’s functions (1999) (29)
- Configuration interaction by the method of bonded functions, some preliminary calculations (1974) (29)
- Towards an accurate determination of the nuclear quadrupole moment of Li from molecular data: LiF (1988) (28)
- Classification, Association and Pattern Completion using Neural Similarity Based Methods (2000) (28)
- MBPT studies of van der Waals molecules. III. The reliability of apparently accurate calculations for the magnesium dimer (1986) (28)
- SCF MO LCGO studies on hydrogen bonding: The system (HOHOH)− (1972) (27)
- Finite-field many-body perturbation theory. VIII. Multipole polarizabilities of the CO molecule (1985) (27)
- 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 (1983) (27)
- SCF-CI studies on the electronic ground state of water: Potential energy hypersurface and spectroscopic constants (1978) (27)
- Vibrational relaxation of CO (n=1) in collisions with H2. I. Potential energy surface and test of dynamical approximations (1985) (26)
- Quantum defect orbital study of the sodium isoelectronic sequence (1991) (26)
- SF6: large scale AB initio calculations and the assignment of the photoelectron spectrum (1979) (26)
- Classical trajectory study on an ab initio CI vibrotor potential energy surface for Li+-CO differential cross sections (1978) (24)
- Understanding the spectra of a few electrons confined in a quasi-one-dimensional nanostructure (2008) (23)
- Interactions in the halide ion-rare gas systems: The F−…He interaction potential (1989) (23)
- Vibrational relaxation of CO (n=1) in collisions with H2. II. Influence of H2 rotation (1985) (23)
- Complete fourth-order many-body perturbation theory calculations of the dipole moment and dipole polarizability of FH (1983) (22)
- Origin of Hund's multiplicity rule in quasi-two-dimensional two-electron quantum dots (2010) (22)
- Problem Solving in Computational Molecular Science (1997) (22)
- A study of the performance of high-level correlated methods: The energy, dipole moment, and polarizability functions of CO (1988) (22)
- Confined quantum systems: dipole polarizability of the two-electron quantum dot, the hydrogen negative ion and the helium atom (2003) (22)
- Fully numerical restricted Hartree-Fock calculations on open-shell hydrides: On the basis-set truncation error (1988) (22)
- Fully numerical Hartree-Fock calculations on NaF, MgO, BeS, and ArH+. On the dipole moment of ArH+ (1987) (22)
- Confined quantum systems: structure of the electronic ground state and of the three lowest excited electronic 1Σ+g states of the lithium molecule (2004) (21)
- Confined quantum systems: spectra of weakly bound electrons in a strongly anisotropic oblate harmonic oscillator potential (2005) (21)
- A calculation of the isotropic and anisotropic spectral moments of the dipole oscillator strength distribution of N2 (1991) (21)
- How reliable is the theoretical structure of SiC2 (1988) (21)
- Determination of the basis set superposition error with «DZP» basis sets in SCF calculations: CO+H2, NH3+H2, H2+H2 (1985) (20)
- Accuracy Assessment of the ROHF-CCSD(T) Calculationsof Dipole Moments of Small Radicals (1998) (20)
- SCF LCAO MO studies on the hydration of ions: The system F− · 2H2O (1972) (20)
- Symmetry‐adapted perturbation theory potential for the HeK+ molecular ion and transport coefficients of potassium ions in helium (1994) (20)
- Interpretation of the photoelectron spectrum of norbornadiene: A green's function approach (1979) (19)
- Electric properties of ionic diatoms: LiF (1988) (19)
- Structure and spectra of a confined HeH molecule (2006) (18)
- The Energy Level Structure of Low-dimensional Multi-electron Quantum Dots (2009) (18)
- Direct evaluation of one-electron properties in coupled cluster methods (1990) (18)
- Problem solving in computational molecular science : molecules in different environments (1997) (18)
- Finite-field many-body perturbation theory. VI. Multipole polarizabilities of beryllium. A comparative study (1983) (18)
- Rotationally inelastic scattering of NH3 with H2: Molecular‐beam experiments and quantum calculations (1990) (18)
- Configuration interaction and perturbation study of the electron correlation contribution to the dipole polarizability of beryllium (1982) (18)
- The electronic structure of molecules by a many-body approach. Assignment of the photoelectron spectrum of para-C6H4F2 (1977) (18)
- Distribution of oscillator strength in Gaussian quantum dots: An energy flow from center-of-mass mode to internal modes (2006) (17)
- Origin of the first Hund rule and the structure of Fermi holes in two-dimensional He-like atoms and two-electron quantum dots (2012) (16)
- Metastability in the sulphur molecule S2+2 and S3+2 cations. A theoretical study (1998) (16)
- Computational implementation of the polarization propagator method (1983) (16)
- Correlation effects and bond-correlation energies in the series of molecules including C1 to C4 hydrocarbons. Fourth-order MB-RSPT (many-body Rayleigh-Schroedinger perturbation theory) calculations (1984) (16)
- Confined quantum systems : dipole transition moment of two- and three-electron quantum dots, and of helium and lithium atoms in a harmonic oscillator potential (2004) (16)
- Cross sections for rotational excitation of ammonia colliding with helium and hydrogen (1985) (15)
- Interaction in halide ion-rare gas systems: The Cl−…He interaction potential (1989) (15)
- Electric properties of negative ions. Dipole hyperpolarizability of the fluoride ion (1982) (15)
- Rotation-vibration energies of FHF− and ClHCl− from high-level correlated calculations of potential energy surfaces (1991) (15)
- Finite-field many-body perturbation theory quadrupole polarizability of Be (1982) (15)
- A comparative CAS SCF and MBPT study of first-order electric properties of AlH (1988) (14)
- Comparison of classical mechanics and the coupled states approximation for Li+-CO scattering on an ab initio calculated CI potential energy surface (1978) (14)
- Rate constants for rotational excitation of ammonia colliding with hydrogen (1986) (13)
- Ab initio conformational study of the CO ⃛H2 van der Waals dimer (1995) (13)
- Transition probabilities in the lithium sequence (1993) (13)
- Calculation of double differential cross sections for the interaction of electrons with a water molecule, clusters of water molecules, and liquid water (1989) (13)
- On the performance of high‐level correlated single‐reference methods: The energy, dipole moment, and polarizability functions of BH (1989) (12)
- Theoretical studies of the absorption spectra of polycyclic aromatic hydrocarbons (1991) (12)
- Constructive density estimation network based on several different separable transfer functions (2001) (12)
- Electron correlation and properties of many‐electron systems (2009) (12)
- Vibrational spectrum of FHF - from high-level correlated calculations of potential energy surfaces (1989) (12)
- Effects of confinement on the Rydberg molecule NeH (2005) (12)
- Cross sections and rate constants for rotational excitation of NH3 colliding with H2(j = 0) and H2(j = 1) (1987) (12)
- Spectra and correlated wave functions of two electrons confined in a quasi-one-dimensional nanostructure (2007) (11)
- Computers and Computation in Molecular Physics (1983) (11)
- Finite-field fourth-order MBPT calculations of dipole moments, field, and field-gradient polarizabilities of diatomic molecules (1992) (11)
- Degenerate symmetry-adapted perturbation theory of weak interactions between closed- and open-shell monomers: application to Rydberg states of helium hydride (1999) (11)
- A possible determination of the nuclear quadrupole moment of 9Be from molecular calculations of electric properties of BeH (1989) (11)
- Stieltjes orbitals for molecular photoexcitation and ionization spectra: N → Vσ and N → V π resonance features in CO and H2CO cross sections (1984) (10)
- Low-angle scattering of Li + by Co (1980) (10)
- Erratum to: ‘Complete basis set and density functional determination of the enthalpy of formation of the controversial HO3 radical. A discrepancy between theory and experiment’ [Chem. Phys. Lett. 365 (2002) 440–449] (2003) (10)
- On the effect of electron correlation in SN2 reactions: OH− + CH3F ⇌ CH3OH + F− (1986) (10)
- Moments of energy level distributions in vibrational spectra (1993) (10)
- A study of the reliability of different many-body methods: Potential energy curve for the ground state of Be2 (1988) (10)
- Rate constants for the rotational excitation of ammonia colliding with rotationally excited hydrogen (1988) (10)
- Symmetric group approach to relativistic CI. I. General formalism (1997) (9)
- Many-body perturbation theory and polarization propagator studies of the structure, energetics and excitation spectrum of CO3 (1988) (9)
- Quantum defect orbital study of electron transitions in rydberg molecules. I. Triatomic hydrogen (1993) (9)
- Electron Affinity of SF6 (1997) (9)
- Origin of Hund’s multiplicity rule in singly excited helium: existence of a conjugate Fermi hole in the lower spin state (2011) (9)
- Near-degeneracy effects and efficiency of MBPT calculations of molecular properties. Polarizability curve of H2 (1982) (9)
- Can the coupled cluster method improve many-body perturbation theory reaction energies significantly? the H2CO → H2 + CO reaction (1987) (9)
- CI calculation on the Rydberg spectrum of H3 (1990) (8)
- Invariance properties of the moments of the hamiltonian matrix as a test of the correctness of configuration interaction programs (1987) (8)
- Perturbation theory of the electron correlation effects for atomic and molecular properties. V. Quadrupole polarizability of Ne (1983) (8)
- Electric properties of ionic diatoms: BeO (1991) (8)
- Photoionization of carbon disulfide: theoretical studies of outer-valence-shell partial cross sections (1986) (7)
- Two electrons in a harmonic potential: an approximate analytical solution (2003) (7)
- Multicavity SCRF calculation of ion hydration energies (1994) (7)
- MBPT And coupled-cluster activation barriers. The model SN2 reaction: H−+CH3F*lrhar2;CH4+F− (1989) (7)
- An ab initio Investigation of the dipole moment of the CO2…CO complex (2000) (7)
- Phenomenology of Electron Solvation in Polar Fluids (1996) (7)
- An ab initio CI study of electronic spectra of substituted free-base porphyrins (2000) (7)
- Classical Dynamics of Rydberg Electrons in Crossed Fields: the Structure of Phase Space and Chaos-Order Alternations (1994) (7)
- Ground state electric properties of NaH (1991) (6)
- Excitation energy of linear propargylium (C3H3+). Can this ion be detected by laser-induced fluorescence in flames? (1984) (6)
- A comment on several results of CI calculations for H2O (1988) (6)
- Second-order electric properties of the X 1Σ+ state of AlH (1987) (6)
- Characterization of the excited states of ethylene by MRCI (2005) (6)
- Rydberg character of the higher excited states of free-base porphin (2001) (6)
- A comparative density functional study of the torsional potential of 4-fluoro (trifluoromethoxy)benzene and related species (2004) (6)
- Angular correlation in He and He-like atomic ions: a manifestation of the genuine and conjugate Fermi holes (2014) (5)
- Properties of the BCl molecule studied by fourth‐order many‐body perturbation theory (1987) (5)
- Hydrogen bonding and the Compton profile of water (1974) (5)
- The influence of electron correlation On the compton profile of H2O (1975) (5)
- SYMMETRIC GROUP APPROACH TO RELATIVISTIC CI. II. REDUCTION OF MATRICES IN THE SPIN SPACE (1997) (5)
- The formal specification of abstract data types and their implementation in Fortran 90: Implementation issues concerning the use of pointers (1996) (5)
- THE ELECTRONIC STRUCTURE OF MOLECULES BY A MANY-BODY APPROACH. IV. IONIZATION N POTENTIALS AND ONE-ELECTRON PROPERTIES OF PYRROLE AND PHOSPHOLE (1976) (5)
- Interpretation of the photoelectron spectrum of S2N2 by Green's function calculations (1980) (4)
- SYMMETRIC GROUP APPROACH TO RELATIVISTIC CI. III. MATRIX ELEMENTS FOR SPIN-DEPENDENT OPERATORS (1997) (4)
- Graphite DI Layers and the Interstellar Polycyclic Aromatic Hydrocarbon Hypothesis (1989) (4)
- Neural Networks in Non-Euclidean Spaces (1999) (4)
- Molecular Photoionisation Cross Sections by Moment Theory. an Introduction (2007) (4)
- The assignment of the photoelectron spectrum of trans-oxalyl fluoride (1978) (4)
- Vertical Electron Transitions in Rydberg Radicals (1998) (4)
- Perturbation theory of the spatial confinement effects in the Rydberg HeH molecule (2006) (4)
- Mono- and dilayer modifications of lithium lattice parameters (1990) (4)
- MBPT study of the CO-H2 van der Waals interaction (1993) (3)
- On the photoelectron spectrum of PN (1977) (3)
- SCF MO LCGO Studies on hydrogen bonding: The system NH3 · H2O (1972) (2)
- Derivation of closed analytical expressions for Rosen–Morse Franck–Condon factors (1998) (2)
- Static dipole polarizabilities and hyperpolarizabilities of dicyanopolyacetylenes (1998) (2)
- Neural Networks For Structure-Activity Relationship Problems (2000) (2)
- A compilation of theoretical spectroscopic constants and rotational-vibrational transition frequencies for the isoelectronic series of linear triatomic molecules HCN, HNC, HCO+, HOC+, HNN+ obtained from Ab Initio calculated energy hypersurfaces (1977) (2)
- The Arnol’d Web in Atomic Physics (1999) (2)
- External standard data structures for computation in chemistry (1982) (2)
- Models for Simulating Molecular Properties in Condensed Systems (1997) (1)
- Application of the Two-dimensional Fully-Numerical RHF Method to Open-Shell Hydrides (1989) (1)
- Fundamentals of Computer Hard- and Software in Relation to Quantum Chemical Calculations (1975) (1)
- The Water Dimer: Post-Hartree-Fock and Density Functional Calculations on the Potential Energy Surface (1997) (1)
- Spin coupling in Cu porphyrin π-cation radicals (1989) (1)
- Symmetry-breaking in the independent particle model: nature of the singular behavior of Hartree–Fock potentials (2013) (1)
- Structures and spectra of triatomic Silicon‐Carbon Compounds (2009) (1)
- On the cluster structure of linear-chain fermionic wave functions (2015) (1)
- CORRIGENDUM: Rotational excitation of para-NH3 by para-H2 (1987) (1)
- Many‐body studies of the structure and spectra of CO3 (1987) (0)
- Discretized Born solvent field. a study of physical parameters (2007) (0)
- Concepts of a knowledge-based simulation environment in physics (1990) (0)
- Book-Review - Molecular Astrophysics (1986) (0)
- On the chemical constitution of cometary nuclei (1974) (0)
- Book-Review - Molecular Astrophysics - State of the Art and Future Directions (1986) (0)
- Stability and Conformation of Silicon-Carbon Compounds. A Case Study of SiC2, Si2C and Si3 (1987) (0)
- Configuration interaction by the method of bonded functions (1975) (0)
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