Michael Dolg
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Computer Science
Michael Dolg's Degrees
- PhD Computer Science Stanford University
- Masters Computer Science University of California, Berkeley
- Bachelors Computer Science University of California, Berkeley
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(Suggest an Edit or Addition)Michael Dolg'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
- Energy-adjustedab initio pseudopotentials for the second and third row transition elements (1990) (5323)
- Energy‐adjusted ab initio pseudopotentials for the first row transition elements (1987) (2175)
- Ab initio energy-adjusted pseudopotentials for elements of groups 13-17 (1993) (2024)
- Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16–18 elements (2003) (1561)
- Energy‐adjusted pseudopotentials for the actinides. Parameter sets and test calculations for thorium and thorium monoxide (1994) (1178)
- Small-core multiconfiguration-Dirac–Hartree–Fock-adjusted pseudopotentials for post-d main group elements: Application to PbH and PbO (2000) (824)
- Energy‐adjusted ab initio pseudopotentials for the rare earth elements (1989) (772)
- Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac–Hartree–Fock data (2005) (728)
- Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials (2001) (727)
- Segmented contraction scheme for small-core lanthanide pseudopotential basis sets (2002) (710)
- Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd. (2007) (704)
- Relativistic effects in gold chemistry. I. Diatomic gold compounds (1989) (610)
- Relativistic and correlation effects for element 105 (hahnium, Ha): a comparative study of M and MO (M = Nb, Ta, Ha) using energy-adjusted ab initio pseudopotentials (1993) (540)
- A combination of quasirelativistic pseudopotential and ligand field calculations for lanthanoid compounds (1993) (528)
- Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt. (2009) (474)
- Ab initio pseudopotentials for Hg through Rn (1991) (425)
- The accuracy of the pseudopotential approximation. II. A comparison of various core sizes for indium pseudopotentials in calculations for spectroscopic constants of InH, InF, and InCl (1996) (393)
- Ab initio energy‐adjusted pseudopotentials for the noble gases Ne through Xe: Calculation of atomic dipole and quadrupole polarizabilities (1995) (388)
- Accuracy of energy-adjusted quasirelativistic ab initio pseudopotentials (1993) (320)
- Relativistic pseudopotentials: their development and scope of applications. (2012) (285)
- Energy-consistent pseudopotentials for quantum Monte Carlo calculations. (2007) (268)
- ABCluster: the artificial bee colony algorithm for cluster global optimization. (2015) (228)
- The accuracy of the pseudopotential approximation: non-frozen-core effects for spectroscopic constants of alkali fluorides XF (X = K, Rb, Cs) (1996) (227)
- The Beijing four-component density functional program package (BDF) and its application to EuO, EuS, YbO and YbS (1997) (201)
- Relativistic energy‐consistent pseudopotentials—Recent developments (2002) (190)
- Global optimization of clusters of rigid molecules using the artificial bee colony algorithm. (2016) (151)
- Low valencies and periodic trends in heavy element chemistry. A theoretical study of relativistic effects and electron correlation effects in Group 13 and Period 6 hydrides and halides (1992) (148)
- Fully automated implementation of the incremental scheme: application to CCSD energies for hydrocarbons and transition metal compounds. (2007) (144)
- Abinitio pseudopotential study of the first row transition metal monoxides and iron monohydride (1987) (136)
- Ground state calculations of di‐π‐cyclooctatetraene cerium (1991) (121)
- A small-core multiconfiguration Dirac–Hartree–Fock-adjusted pseudopotential for Tl – application to TlX (X = F, Cl, Br, I) (2000) (114)
- The chemistry of the superheavy elements. I. Pseudopotentials for 111 and 112 and relativistic coupled cluster calculations for (112)H+, (112)F2, and (112)F4 (1997) (113)
- Valence basis sets for lanthanide 4f-in-core pseudopotentials adapted for crystal orbital ab initio calculations (2005) (107)
- Fully Automated Incremental Evaluation of MP2 and CCSD(T) Energies: Application to Water Clusters. (2009) (99)
- Cu and Ag as one‐valence‐electron atoms: Pseudopotential results for Cu2, Ag2, CuH, AgH, and the corresponding cations (1983) (99)
- Pseudopotential study of the rare earth monohydrides, monoxides and monofluorides (1989) (97)
- First-principles study of the separation of Am(III)/Cm(III) from Eu(III) with Cyanex301. (2010) (96)
- Formally tetravalent cerium and thorium compounds: a configuration interaction study of cerocene Ce(C8H8)2 and thorocene Th(C8H8)2 using energy-adjusted quasirelativistic ab initio pseudopotentials (1995) (88)
- Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations. (2008) (87)
- Computational study of lanthanide(III) hydration. (2010) (84)
- Accurate relativistic small-core pseudopotentials for actinides. energy adjustment for uranium and first applications to uranium hydride. (2009) (83)
- Lanthanide and Actinide Contractions: Relativistic and Shell Structure Effects (1995) (83)
- Quasirelativistic f-in-core pseudopotentials and core-polarization potentials for trivalent actinides and lanthanides: molecular test for trifluorides (2010) (80)
- Quantum Monte Carlo study of Be2 and group 12 dimers M2 (M = Zn, Cd, Hg) (1998) (79)
- Pseudopotential study of the ground and excited states of Yb2 (1998) (72)
- Understanding lanthanoid(III) hydration structure and kinetics by insights from energies and wave functions. (2014) (69)
- Ab Initio Study of the Lanthanide and Actinide Contraction (1997) (67)
- Quasirelativistic energy-consistent 5f-in-core pseudopotentials for trivalent actinide elements (2007) (67)
- The equilibrium structures of monomeric Group 2 and lanthanide(II) metallocenes MCp2 (M = calcium, strontium, barium, samarium, europium, ytterbium) studied by ab initio calculations (1992) (66)
- Relativistic Effective Core Potentials (2002) (66)
- Oxidation state +IV in group 12 chemistry. Ab initio study of zinc(IV), cadmium(IV), and mercury(IV) fluorides (1994) (64)
- Quasirelativistic energy-consistent 5f-in-core pseudopotentials for divalent and tetravalent actinide elements (2007) (64)
- WAVE-FUNCTION-BASED CORRELATED AB INITIO CALCULATIONS ON CRYSTALLINE SOLIDS (1999) (64)
- Ab initio pseudopotential and density-functional all-electron study of ionization and excitation energies of actinide atoms. (1998) (64)
- The accuracy of the pseudopotential approximation. I. An analysis of the spectroscopic constants for the electronic ground states of InCl and InCl3 using various three valence electron pseudopotentials for indium (1995) (63)
- GROUND STATE PROPERTIES OF HG2. 1. A PSEUDOPOTENTIAL CONFIGURATION INTERACTION STUDY (1996) (63)
- Approaching actinide(+III) hydration from first principles. (2007) (61)
- Performance of relativistic density functional and ab initio pseudopotential approaches for systems with high‐spin multiplicities: Gadolinium diatomics GdX (X=H, N, O, F, P, S, Cl, Gd) (2000) (60)
- Ab initio many-body calculations on infinite carbon and boron-nitrogen chains (2002) (59)
- Computational Methods in Lanthanide and Actinide Chemistry: Dolg/Computational Methods in Lanthanide and Actinide Chemistry (2015) (59)
- The CeO2+ Cation: Gas-Phase Reactivity and Electronic Structure (1996) (59)
- Ab initio pseudopotentials for Hg to Rn (1991) (58)
- Covalent contributions to bonding in group 12 dimers M2 (Mn = Zn, Cd, Hg) (1997) (57)
- Fully relativistic density functional calculations of the ground and excited states of Yb, YbH, YbF, and YbO (1998) (55)
- QUANTUM CHEMICAL APPROACH TO COHESIVE PROPERTIES OF NIO (1997) (55)
- A combined theoretical and experimental study of efficient and fast titanocene-catalyzed 3-exo cyclizations. (2005) (54)
- Ab initio pseudopotential study of Yb and YbO (1992) (54)
- Titanocene catalyzed 4-exo cyclizations: mechanism, experiment, catalyst design. (2008) (53)
- Large relativistic effects in molecular properties of the hydride of superheavy element 111 (1996) (52)
- An ab initio embedded-cluster approach to electronic structure calculations on perfect solids: a Hartree-Fock study of lithium hydride (1996) (51)
- Implementation and performance of a domain-specific basis set incremental approach for correlation energies: applications to hydrocarbons and a glycine oligomer. (2008) (51)
- Relativistic small-core pseudopotentials for actinium, thorium, and protactinium. (2014) (51)
- A combination of pseudopotentials and density functionals: Results for Linum+ and Knm+ clusters (n ≤ 4; m = 0, 1) (1983) (51)
- Obtaining Wannier Functions of a Crystalline Insulator within a Hartree-Fock approach: Applications to LiF and LiCl (1997) (51)
- Pseudopotential Study on Rare Earth Dihalides and Trihalides (1991) (51)
- An incremental approach for correlation contributions to the structural and cohesive properties of polymers. Coupled-cluster study of trans-polyacetylene (1997) (50)
- Benchmark calculations for lanthanide atoms: Calibration of ab initio and density-functional methods (1998) (48)
- A comparison of scalar-relativistic ZORA and DKH density functional schemes: monohydrides, monooxides and monofluorides of La, Lu, Ac and Lr (2001) (47)
- Ab Initio Study of Metal-Ring Bonding in the Bis(?6-benzene) lanthanide and -actinide Complexes M(C6H6)2 (M = La, Ce, Nd, Gd, Tb, Lu, Th, U). (1999) (47)
- Low-lying electronic states of lanthanocenes and actinocenes M(C8H8)2 (M=Nd, Tb, Yb, U) (1997) (46)
- The mercury-mercury bond in inorganic and organometallic compounds. A theoretical study (1993) (46)
- Relativistic energy-consistent ab initio pseudopotentials as tools for quantum chemical investigations of actinide systems (2006) (44)
- Theoretical prediction of the second to fourth actinide ionization potentials (2003) (44)
- Accurate relativistic energy-consistent pseudopotentials for the superheavy elements 111 to 118 including quantum electrodynamic effects. (2012) (44)
- Chapter 152 Electronic structure calculations for molecules containing lanthanide atoms (1996) (43)
- On the transferability of energy adjusted pseudopotentiais: a calibration study for XH4 (X=C, Si, Ge, Sn, Pb) (1994) (43)
- Bi4 Te44+ -A Cube-Shaped, Polycationic Main Group Element Cluster. (2001) (42)
- Energy screening for the incremental scheme: application to intermolecular interactions. (2007) (42)
- Ab initio approach to cohesive properties of GdN (1998) (41)
- Effective core potentials (2000) (39)
- Two interpretations of the cerocene electronic ground state (2014) (39)
- Can AuF be synthesized? A theoretical study using relativistic configuration interaction and plasma modeling techniques (1994) (39)
- Pseudopotential study of lanthanum and lutetium dimers (2002) (39)
- Cu and Ag as one‐valence‐electron atoms: Pseudopotential CI results for CuO and AgO (1984) (38)
- Quasirelativistic energy-consistent 4f-in-core pseudopotentials for tetravalent lanthanide elements (2009) (38)
- CALCULATED PROPERTIES OF LANTHANOCENE ANIONS AND THE UNUSUAL ELECTRONIC STRUCTURE OF THEIR NEUTRAL COUNTERPARTS (1998) (38)
- Ab initio study of structural and cohesive properties of polymers: Polyiminoborane and polyaminoborane (1999) (36)
- Molecular structure of diatomic lanthanide compounds (2002) (36)
- First-principles electronic structure study of the monoclinic crystal bismuth triborate BiB3O6. (2006) (36)
- On the accuracy of valence correlation energies in pseudopotential calculations (1996) (34)
- Valence correlation energies from pseudopotential calculations (1996) (34)
- Ab initio treatment of electron correlations in polymers: lithium hydride chain and beryllium hydride polymer (2000) (34)
- Electronic structure of lanthanide dimers (2003) (34)
- Energy-Adjusted Pseudopotentials for Transition-Metal Elements (1986) (33)
- Automated incremental scheme for explicitly correlated methods. (2010) (33)
- ACCURACY OF ENERGY-ADJUSTED QUASIRELATIVISTIC PSEUDOPOTENTIALS : A CALIBRATION STUDY OF XH AND X2 (X = F, CL, BR, I, AT) (1996) (33)
- Pseudopotentials and modelpotentials (2011) (33)
- THE LOW-LYING ELECTRONIC STATES OF CERIUM MONOXIDE CEO : AB INITIO CALCULATIONS USING ENERGY-ADJUSTED PSEUDOPOTENTIALS AND SPIN-ORBIT OPERATORS (1991) (32)
- Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theory. (2009) (32)
- Segmented Contracted Douglas-Kroll-Hess Adapted Basis Sets for Lanthanides. (2011) (32)
- Ab initio pseudopotential study of YbH and YbF (1992) (32)
- Quantum chemical ab initio calculations of the magnetic interaction in alkalithioferrates(III) (1997) (32)
- Photoinduced gold(I)-gold(I) chemical bonding in dicyanoaurate oligomers. (2013) (31)
- Relativistic ab initio and density functional theory calculations on the mercury fluorides: Is HgF4 thermodynamically stable? (1999) (31)
- Improved relativistic energy-consistent pseudopotentials for 3d-transition metals (2005) (30)
- TOWARDS A QUANTUM-CHEMICAL DESCRIPTION OF CRYSTALLINE INSULATORS : A WANNIER-FUNCTION-BASED HARTREE-FOCK STUDY OF LI2O AND NA2O (1998) (30)
- The difficult search for organocerium(iv) compounds. (2017) (29)
- Error analysis of incremental electron correlation calculations and applications to clusters and potential energy surfaces (2007) (29)
- Haptotropic Metal Migration in Densely Substituted Hydroquinoid Phenanthrene Cr(CO)~3 Complexes (2005) (29)
- Calculated Structure and Optical Properties of Tl(2)Pt(CN)(4). (1996) (28)
- Third-Order Incremental Dual-Basis Set Zero-Buffer Approach: An Accurate and Efficient Way To Obtain CCSD and CCSD(T) Energies. (2013) (28)
- The Origin of the Photoluminescence Enhancement of Gold-Doped Silver Nanoclusters: The Importance of Relativistic Effects and Heteronuclear Gold-Silver Bonds. (2018) (28)
- Homonuclear diatomic lanthanoid compounds: a Pseudopotential configuration interaction and correlation energy density functional study (1992) (27)
- Evaluation of incremental correlation energies for open-shell systems: application to the intermediates of the 4-exo cyclization, arduengo carbenes and an anionic water cluster. (2008) (27)
- Actinoid(III) Hydration-First Principle Gibbs Energies of Hydration Using High Level Correlation Methods. (2014) (27)
- Visible-Light Photocatalysis of C(sp3 )-H Fluorination by the Uranyl Ion: Mechanistic Insights. (2018) (27)
- Regulatory Mechanism of the Enantioselective Intramolecular Enone [2+2] Photocycloaddition Reaction Mediated by a Chiral Lewis Acid Catalyst Containing Heavy Atoms. (2015) (26)
- Structures of mercury clusters in a quantum–empirical hybrid model (2001) (26)
- Scalar‐relativistic density functional and ab initio pseudopotential study of zero‐valent d and f metal bis‐η6‐benzene sandwich complexes M(C6H6)2 (M = Sc, Ti, Y, Zr, La, Lu, Hf, Th, U) (2000) (26)
- Accurate quantum chemical modelling of the separation of Eu(3+) from Am(3+)/Cm(3+) by liquid-liquid extraction with Cyanex272. (2015) (25)
- A quantum chemical study of the haptotropic rearrangements of Cr(CO)(3) on naphthalene and phenanthrene systems. (2007) (25)
- Relativistic and Electron‐Correlation Effects in the Ground States of Lanthanocenes and Actinocenes (1998) (24)
- Using symmetry in the framework of the incremental scheme: Molecular applications (2008) (24)
- Fully Automated Implementation of the Incremental Scheme for Correlation Energies (2010) (23)
- Misleading evidence for covalent bonding from EuIIIX and AmIIIX density functional theory bond lengths (2014) (23)
- Dispersion interaction stabilizes sterically hindered double fullerenes. (2014) (23)
- Electron correlation effects on structural and cohesive properties of closo-hydroborate dianions (BnHn)2− (n= 5–12) and B4H4 (2001) (23)
- Density functional theory studies of actinide(III) motexafins (An-Motex2+, An = Ac, Cm, Lr). Structure, stability, and comparison with lanthanide(III) motexafins. (2006) (22)
- Basis set limit extrapolation of ACPF and CCSD(T) results for the third and fourth lanthanide ionization potentials (2001) (22)
- Combined Pseudopotential and Density Functional Study of Bis-6-benzene d and f Element Complexes (2001) (22)
- On the performance of energy-consistent spin–orbit pseudopotentials: (111)H revisited (2001) (21)
- Radical 4-exo cyclizations via template catalysis. (2012) (21)
- Energy Resonance Crossing Controls the Photoluminescence of Europium Antenna Probes. (2017) (21)
- Ab Initio Study of Structure and Bonding of Strontium Clusters (2000) (21)
- Size dependent properties of Hgn clusters (1997) (21)
- Enhancing Actinide(III) over Lanthanide(III) Selectivity through Hard-by-Soft Donor Substitution: Exploitation and Implication of Near-Degeneracy-Driven Covalency. (2019) (20)
- Ab initio pseudopotential study of europium monoxide EuO: 8Σ− Ground state and 8Σ− first excited state (1990) (20)
- Density functional studies on lanthanide (III) texaphyrins (Ln-Tex2+, Ln = La, Gd, Lu): structure, stability and electronic excitation spectrum (2003) (20)
- Evaluation of core and core–valence correlation contributions using the incremental scheme (2009) (19)
- Realistic hybrid model for correlation effects in mercury clusters. (2000) (19)
- Theoretical studies of chemisorption and dimer model systems: Moeller-Plesset and configuration interaction calculations on palladium hydride (PdH), palladium carbide (PdC), palladium oxide (PdO), palladium fluoride (PdF), palladium dimer, and palladium carbonyl (PdCO) (1991) (18)
- Ground State Properties of Hg2. 2. A Quantum Monte Carlo Study (1996) (18)
- Ab initio pseudopotential study of the 9Σ− and 7Σ− states of GdO (1990) (18)
- THE RELATIVISTIC ENERGY-CONSISTENT AB INITIO PSEUDOPOTENTIAL APPROACH AND ITS APPLICATION TO LANTHANIDE AND ACTINIDE COMPOUNDS (2004) (18)
- On the incremental evaluation of BSSE-free interaction energies (2009) (18)
- Wannier-function-based ab initio Hartree-Fock approach extended to polymers: Applications to the LiH chain and trans -polyacetylene (1998) (18)
- Computational investigation of the Bi lone-pairs in monoclinic bismuth triborate BiB3O6. (2007) (18)
- Multiconfiguration Dirac-Hartree-Fock adjusted energy-consistent pseudopotential for uranium: spin-orbit configuration interaction and Fock-space coupled-cluster study of U4+ and U5+. (2009) (17)
- Analysis of large-scale multi-configuration self-consistent field wave functions by expectation values of local operators (1996) (16)
- On the dipole moment of PbO (1993) (16)
- Evaluation of electronic correlation contributions for optical tensors of large systems using the incremental scheme. (2007) (16)
- Quantum chemical studies of the chemisorption of atomic hydrogen on copper and silver clusters (1985) (16)
- Complexation of uranium(VI) with aromatic acids in aqueous solution: a combined computational and experimental study. (2008) (16)
- Quasirelativistic 5f-in-core pseudopotential study of the actinocenes An(C8H8)2, An = Th–Pu (2007) (15)
- Relativistic energy-consistent pseudopotentials for superheavy elements 119 and 120 including quantum electrodynamic effects. (2013) (15)
- Theoretical confirmation of the stereoselectivity in the reverse Brook rearrangement (1999) (15)
- Probing the accuracy of pseudopotentials for transition metals in quantum Monte Carlo calculations (1997) (14)
- Relativistic Pseudopotentials: Their Development and Scope of Applications (2012) (13)
- P-Coligand tuning of the haptotropic metal migration in phenanthrene chromium complexes (2009) (13)
- Comparison of ab initio and semiempirical pseudopotentials for Ca in calculations for CaO (1987) (13)
- Syntheses, Crystal Structures and Thermal Behavior of Five New Complexes Containing 2, 4, 6‐Trifluorobenzoate as Ligand (2012) (13)
- Accuracy of relativistic energy-consistent pseudopotentials for superheavy elements 111-118: molecular calibration calculations. (2013) (13)
- Correlated ground-state ab initio calculations of polymethineimine (2000) (13)
- Orbital localization and delocalization effects in the U 5f 2 configuration: Impurity problem. (1997) (13)
- A Hartree–Fock ab initio band-structure calculation employing Wannier-type orbitals (1998) (13)
- On the performance of two-component energy-consistent pseudopotentials in atomic Fock-space coupled cluster calculations. (2008) (12)
- Structural changes induced by an excess electron in small mercury clusters (2000) (12)
- Fully relativistic pseudopotentials for alkaline atoms: Dirac-Hartree-Fock and configuration interaction calculations of alkaline monohydrides (1996) (12)
- Cerium oxidation state and covalent 4f-orbital contributions in the ground state of bis(η8-pentalene)cerium (2015) (12)
- Bent and planar molecules in polymorphs of the tricyclic carbon sulfide C6S8 (2005) (12)
- Labile capping bonds in lanthanide(III) complexes: shorter and weaker. (2015) (12)
- Approaching the complete basis set limit of CCSD(T) for large systems by the third-order incremental dual-basis set zero-buffer F12 method. (2014) (12)
- Electron affinity of Ce and electronic states of Ce^- (5 pages) (2004) (11)
- Haptotropic migration of M(CO)3 (M = Cr, Mo, W) on substituted phenanthrene (2009) (11)
- Periodic trends and complexation chemistry of tetravalent actinide ions with a potential actinide decorporation agent 5‐LIO(Me‐3,2‐HOPO): A relativistic density functional theory exploration (2020) (10)
- Existence of triply charged actinide-hydride molecules (2012) (10)
- Molecular dynamics investigation of vibrational properties of zeolite ZSM-5-based amorphous material (2003) (10)
- PSEUDOPOTENTIAL STUDIES ON THE ELECTRONIC STRUCTURE OF LANTHANUM MONOHALIDES LaF, LaCl, LaBr, AND LaI (2005) (10)
- Fully automated incremental evaluation of MP2 and CCSD(T) core, core-valence and valence correlation energies (2010) (10)
- A PH-functionalized polyphosphazene: a macromolecule with a highly flexible backbone. (2006) (10)
- On basis set superposition error corrected stabilization energies for large n-body clusters. (2011) (9)
- Approaching Actinide(+III) Hydration from First Principles (2007) (9)
- Molecular properties of FeCO as derived from AB initio molecular orbital calculations (1987) (9)
- Third-Order Incremental Dual-Basis Set Zero-Buffer Approach for Large High-Spin Open-Shell Systems. (2015) (9)
- Low-frequency vibrational excitations in zeolite ZSM-5 and its partially crystalline derivatives (2004) (9)
- A theoretical study of imine hydrocyanation catalyzed by halogen‐bonding (2015) (9)
- Lanthanides and Actinides (2002) (9)
- All-electron Douglas Kroll Hess and pseudopotential study on the low-lying states of uranium hydride UH (2008) (9)
- Improved valence basis sets for divalent lanthanide 4f-in-core pseudopotentials (2011) (9)
- Pseudopotential calculations including core‐valence correlation: Alkali and noble‐metal compounds (1984) (9)
- Density Functional Studies of Coenzyme NADPH and Its Oxidized Form NADP+: Structures, UV–Vis Spectra, and the Oxidation Mechanism of NADPH (2019) (9)
- THE CORRELATED ELECTRON DENSITY OF ALKALI ATOMS: PSEUDOPOTENTIAL AND DENSITY-FUNCTIONAL RESULTS (1983) (8)
- On the Importance of 5d Orbitals for Covalent Bonding in Ytterbium Clusters (1999) (8)
- A New 5,5′-Bitetrazole Thorium(IV) Compound: Synthesis, Crystal Structure and Quantum Chemical Investigation (2009) (8)
- SiI2—A Novel Triatomic Molecule with a Relativistic Touch (1991) (8)
- Helium chemistry of rare earth elements: Pseudopotential study of the cations LnHe3+ (1991) (7)
- The first water coordination sphere of lanthanide(iii) motexafins (Ln-Motex2+, Ln = La, Gd, Lu) and its effects on structures, reduction potentials and UV-vis absorption spectra. Theoretical studies. (2017) (7)
- Molecular results for the Hartree–Fock–Wigner model (2005) (7)
- Assigning the Cerium Oxidation State for CH2CeF2 and OCeF2 Based on Multireference Wave Function Analysis. (2016) (7)
- Ab initio many-body investigation of structure and stability of two-fold rings in silicates. (2004) (7)
- Theoretical investigation of thermally and photochemically induced haptotropic rearrangements of chromium ligands on naphthalene systems (2011) (7)
- The performance of the Hartree–Fock–Wigner correlation model for light diatomic molecules (2007) (6)
- A Wannier-function-based ab initio Hartree–Fock study of polyethylene (1998) (5)
- Combined computational and experimental study of uranyl(VI) 1:2 complexation by aromatic acids. (2010) (5)
- Comment on “comparison of the widely used HF pseudo-potentials: MH+ (M = Fe, Ru, Os)” (1994) (5)
- Charge Fluctuations and Correlation Strength in Chemical Bonds: First-Row Homonuclear Diatomic Molecules. (1998) (5)
- Quantum chemical study of the autoxidation of ascorbate (2016) (5)
- Localization scheme for relativistic spinors. (2011) (5)
- Model calculations for the adsorption of H on Cu and Ag (1985) (5)
- Coupled-cluster and DFT studies of the Copernicium dimer including QED effects (2014) (5)
- Computational Methods: Lanthanides and Actinides (2009) (4)
- Relativistic configuration-interaction study of valence-electron correlation effects on the fine-structure splitting in the Pb isoelectronic series (1997) (4)
- Phase stabilities of monoclinic oxoborates LaB3O6 and GdB3O6 in C121 and I12/a1 phase—Energetics and chemical bonds derived from first-principles calculations (2007) (3)
- Multi-reference character and Ce 4f orbital contributions in terminal multiple CeZ bonds of Cp2CeZ (Z = CH2, CH−, NH, O, F+) complexes (2015) (3)
- Calibration of relativistic energy-consistent small-core pseudopotentials for 3D-transition metals (2003) (3)
- A quantum chemical ab initio study of the polymerization to polyhydridophosphazenes (2006) (3)
- Quasirelativistic energy-consistent 5f-in-core pseudopotentials for pentavalent and hexavalent actinide elements (2008) (3)
- Molecular Dynamics Investigation of Relaxations in Zeolite ZSM-5 Based Amorphous Material (2004) (3)
- Static and dynamic properties of amorphous material derived from zeolite ZSM-5 (2005) (3)
- An Efficient Hartree-Fock Implementation Based on the Contraction of Integrals in the Primitive Basis. (2018) (2)
- The CeO(2)(+) Cation: Gas-Phase Reactivity and Electronic Structure. (1996) (2)
- Relativistic Effects in Heavy-Element Chemistry and Physics In Memoriam Bernd A. Heß (1954–2004) (2005) (2)
- Calculated Structure and Optical Properties of Tl2Pt(CN)4. (1997) (2)
- Oxidation State +IV in Group 12 Chemistry. Ab initio Study of Zinc(IV), Cadmium(IV), and Mercury(IV) Fluorides. (1994) (2)
- QUANTUM MONTE CARLO STUDY OF MERCURY CLUSTERS (2002) (2)
- Efficient quantum chemical valence-only treatments of lanthanide and actinide systems (2012) (2)
- Spin-orbit coupling in variational quantum Monte Carlo calculations (1997) (2)
- Yb) Studied by ab Initio Calculations (2001) (1)
- First-principles calculation of vibrational frequencies for monoclinic tribismuth borate BiB3O6 (2007) (1)
- Scalar-relativistic 5f-in-core pseudopotentials and core-polarization potentials for trivalent actinides: calibration calculations for Ac3+, Cm3+ and Lr3+ complexes (2012) (1)
- Publisher’s Note: “Energy-consistent pseudopotentials for quantum Monte Carlo calculations” [J. Chem. Phys. 126, 234105 (2007)] (2007) (1)
- Bi4Te44+ — A Cube‐Shaped, Polycationic Main Group Element Cluster. (2001) (1)
- Comparison of Spectroscopic Constants of OsH from Different ab Initio Calculations (1993) (1)
- Structures, electronic properties, hydration and UV-vis absorption spectra of actinide motexafins [An-Motex]2+ (An = Ac, Cm, Lr) and [UO2-Motex]1+: insights from DFT calculations (2020) (1)
- Shell Structure, Relativistic and Electron Correlation Effects in f Elements and Their Importance for Cerium(III)‐based Molecular Kondo Systems (2015) (1)
- Theoretical Confirmation of the Stereoselectivity in the Reverse Brook Rearrangement. (2000) (0)
- Comment on “spectroscopic constants and potential energy curves of OsH” by M. Benavides-Garcia and K. Balasubramanian (1992) (0)
- CCDC 716539: Experimental Crystal Structure Determination (2010) (0)
- CCDC 725374: Experimental Crystal Structure Determination (2010) (0)
- VARIATIONAL QUANTUM MONTE CARLO CALCULATIONS INCLUDING SPIN-ORBIT COUPLING (1996) (0)
- AB INITIO INVESTIGATION OF STRUCTURE AND STABILITY OF TWO-FOLD RINGS IN SILICATES (0)
- Bi(4)Te(4)(4+)-A Cube-Shaped, Polycationic Main Group Element Cluster This work was supported by the Deutsche Forschungsgemeinschaft and the Fonds der Chemischen Industrie. (2001) (0)
- 24aZ-2 Ab initio electron correlation calculations in infinit periodic systems (2000) (0)
- Gas Phase Reactions. Part 81. Surface Reactions. Part 15. SiI2, a Novel Tri-Atomic Molecule with Relativistic Touch. (2010) (0)
- Combined Pseudopotential and Density Functional Study of Bis‐η6‐benzene d and f Element Complexes. (2001) (0)
- Relativistic Energy-consistent Ab Initio Pseudopotentials for Heavy Elements. Recent Developments and Selected Applications (2007) (0)
- Phase Stabilities of Monoclinic Oxoborates LaB3O6 and GdB3O6 in C121 and I12/a1 Phase—Energetics and Chemical Bonds Derived from First‐Principles Calculations. (2008) (0)
- polymerization to polyhydridophosphazenes (2005) (0)
- The Importance of 5d Orbitals for Covalent Bonding in Ytterbium Clusters. (1999) (0)
- Actinides: Computational Chemistry (2018) (0)
- CCDC 716542: Experimental Crystal Structure Determination (2010) (0)
- The Low‐Lying Electronic States of Cerium Monoxide CeO: Ab initio Calculations Using Energy‐Adjusted Pseudopotentials and Spin‐Orbit Operators. (1991) (0)
- Correlations in Ionic Solids by Means of ab initio Quantum Chemistry. (2010) (0)
- Ab initio studies on a highly luminescent and oxygen-sensitive Tb(III) complex with a 1,4,7-triazacyclononane-based tris-aryloxide ligand (2022) (0)
- CLA 01-Lanthanides and Actinides (1998) (0)
- CCDC 725613: Experimental Crystal Structure Determination (2010) (0)
- Ab Initio Study of the Reaction Mechanism of CH3+and CH3-with CH2CNa(OH) (1999) (0)
- John von Neumann Institute for Computing Effective Core Potentials (2000) (0)
- CCDC 716540: Experimental Crystal Structure Determination (2010) (0)
- CCDC 716541: Experimental Crystal Structure Determination (2010) (0)
- Erratum to `Static and dynamic properties of amorphous material derived from zeolite ZSM-5' by A.B. Mukhopadhyay, C. Oligschleger and M. Dolg [J. Non-Cryst. Solids 351 (12&13) (2005) 1151 1157] (2005) (0)
- Ab initio Study of Structure and Bonding of Strontium Clusters. (2000) (0)
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