Wolfram Koch
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German chemist
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Wolfram Kochchemistry Degrees
Chemistry
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Physical Chemistry
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Chemistry
Wolfram Koch's Degrees
- PhD Chemistry University of Göttingen
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(Suggest an Edit or Addition)Wolfram Koch'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
- A Chemist's Guide to Density Functional Theory (2000) (3650)
- On the parameterization of the local correlation functional. What is Becke-3-LYP? (1997) (662)
- The singlet and triplet states of phenyl cation. A hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces (1998) (655)
- Helium chemistry: theoretical predictions and experimental challenge (1987) (166)
- A Comparative Computational Study of Cationic Coinage Metal−Ethylene Complexes (C2H4)M+ (M = Cu, Ag, and Au) (1996) (152)
- Stabilities and nature of the attractive interactions in HeBeO, NeBeO, and ArBeO and a comparison with analogs NGLiF, NGBN, and NGLiH (NG = He, Ar). A theoretical investigation (1988) (137)
- SiOH+/HSiO+ and SiOH./HsiO. : gas-phase generation and characterization. A combined neutralization-reionization mass spectrometry and ab initio molecular orbital study (1991) (111)
- How Does Fe+ Activate C−C and C−H Bonds in Ethane? A Theoretical Investigation Using Density Functional Theory† (1996) (104)
- The performance of density‐functional/Hartree–Fock hybrid methods: Cationic transition‐metal methyl complexes MCH+3 (M=Sc–Cu,La,Hf–Au) (1995) (94)
- RELATIVISTIC EFFECTS ON BONDING IN CATIONIC TRANSITION-METAL-CARBENE COMPLEXES : A DENSITY-FUNCTIONAL STUDY (1995) (87)
- Light noble gas chemistry: structures, stabilities, and bonding of helium, neon, and argon compounds (1990) (83)
- Helium bonding in singly and doubly charged first-row diatomic cations HeXn+ (X = Li-Ne; n = 1,2) (1989) (79)
- The performance of density functional/Hartree-Fock hybrid methods: the bonding in cationic first-row transition metal methylene complexes (1995) (77)
- The tert-butyl cation (C4H9+) potential energy surface (1993) (73)
- Neon and argon bonding in first-row cations NeX+ and ArX+ (X = Li-Ne) (1989) (69)
- Röntgenstrukturuntersuchung von α‐(Trimethylsilyl)benzyllithium·Tetramethylendiamin [C6H5CH(SiMe3)Li·TMEDA] und α‐(Phenylthio)‐benzyllithium·3 Tetrahydrofuran [C6H5CH(SPh)Li·(THF)3] – zwei zentral‐chirale Benzyllithium‐Verbindungen (1991) (69)
- On the use of koopmans' theorem to estimate negative electron affinities (1986) (68)
- Experimental and Theoretical Studies of Gold(I) Complexes Au(L)+ (L = H2O, CO, NH3, C2H4, C3H6, C4H6, C6H6, C6F6) (1995) (65)
- On the accuracy of density functionals and their basis set dependence: An extensive study on the main group homonuclear diatomic molecules Li2 to Br2 (1995) (64)
- Analysis of the structures, infrared spectra, and Raman spectra for the methyl, ethyl, isopropyl, and tert-butyl radicals (1991) (62)
- α‐Oxygen‐Substituted Organolithium Compounds and Their Carbenoid Nature: Calculations of the Configurational Stability and of LiCH2OH Model Structures, Crystal Structure of Diphenyl(trimethylsilyloxy)methyllithium · 3 THF, and the Stereochemistry of the (Reverse) Brook Rearrangement (1992) (61)
- Observation of the Hammick Intermediate: Reduction of the Pyridine-2-ylid Ion in the Gas Phase† (1996) (61)
- A Theoretical View on Co+-Mediated C−C and C−H Bond Activations in Ethane (1996) (60)
- How do coinage metal ions bind to benzene (1999) (60)
- Definitive characterization of the C3H7+ potential energy surface (1989) (60)
- Theory Predicts Triplet Ground-State Organic Silylenes (1999) (60)
- Are there neutral helium compounds which are stable in their ground state?: A theoretical investigation of HeBCH and HeBeO (1986) (58)
- Substituent effects on neutral and ionized carbon-carbon and carbon-oxygen double bonds and their implications for the stability order of keto/enol tautomers (1986) (52)
- Relativistic Effects in Cationic Gold(I) Complexes: A Comparative Study of ab Initio Pseudopotential and Density Functional Methods (1995) (49)
- How Unstable are Thiosulfoxides? An ab Initio MO Study of Various Disulfanes RSSR (R = H, Me, Pr, All), Their Branched Isomers R2SS, and the Related Transition States1,2 (1997) (49)
- Donor-acceptor interaction and the peculiar structures of dications. (1986) (47)
- An ab initio molecular orbital study of the structures and energetics of the neutral and cationic CuO2 and CuNO molecules in the gas phase (1994) (46)
- Calculations on the rate of the ion-molecule reaction between NH3+ and H2. (1991) (45)
- The C4H7+ cation. A theoretical investigation. (1988) (44)
- Equilibrium Isotope Effects in Cationic Transition-Metal(I) Ethene Complexes M(C2X4)+ with M = Cu, Ag, Au and X = H, D (2000) (43)
- The metal-ligand bond strengths in cationic gold(I) complexes. Application of approximate density functional theory (1995) (42)
- Generation of neutral and cationic hydrogen shift isomers of pyridine: a combined experimental and computational investigation (1998) (40)
- Relativistic effects in the cationic platinum carbene PtCH+2 (1996) (40)
- A Mo/ller–Plesset study of the electron affinities of the diatomic hydrides XH (X=Li, B, Be, C, N, O) (1986) (38)
- An approximate method for treating spin-orbit effects in platinum (1995) (38)
- Theoretical refinement of the pentaborane (B5H11) structure. Application of IGLO chemical shift calculations (1990) (38)
- Theoretical investigations of small multiply charged cations. III. NeN2 (1986) (36)
- Structural and Energetical Characterization of Reactive Intermediates Derived from Toluene–Cr(CO)3 (1999) (36)
- The energetical and structural properties of FeO+. An application of multireference perturbation theory (1993) (34)
- s‐Indacene: A Delocalized, Formally Antiaromatic 12 π Electron System (1994) (34)
- Theoretical investigation of the structures and electron affinities of cyanato and thiocyanato isomers, 2-azallyl, and methanimine (1987) (33)
- Experimental and Theoretical Investigation of the Azide Anion (N−3) in the Gas Phase (1985) (33)
- The Cl2O2+ Cation: Preparation and Structural Investigation of Cl2O2+SbF6- and Cl2O2+Sb2F11- (1999) (32)
- A theoretical study of the reaction of ketene radical cation with ethylene: nucleophilic addition or concerted [2 + 1] cycloaddition? (1988) (31)
- The ArF+ cation: is it stable enough to be isolated in a salt? (1989) (31)
- CF22+ and CF2+, two unusually stable dications with carbon−fluorine double bonding (1985) (31)
- The low lying electronic states of O−3 (1993) (29)
- Mindo/3 and mndo calculations of closed‐ and open‐shell cations containing C, H, N, and O (1986) (29)
- Structures, stabilities, and bonding in CBe2, C2Be, and C2Be2. (1986) (29)
- Homoconjugation in 7-boranorbornene and 7-boranorbornadiene : comparison with the isoelectronic 7-norbornenyl and 7-norbornadienyl cations (1992) (28)
- Electron-transfer reactivity in the activation of organic fluorides by bare metal monocations (vol 273, pg 164, 1997) (1997) (28)
- Distortion toward bridging accompanying hyperconjugation in a simple tertiary alkyl carbocation (1991) (28)
- Mechanism of the Fe+ Mediated CC and CH Bond Activations in Ethane from a Theoretical Viewpoint (1995) (28)
- Perspectives and challenges of physical organic chemistry (1997) (27)
- Quantum chemical study on the equilibrium geometries of S3 and S−3, The electron affinity of S3 and the low lying electronic states of S−3 (1995) (27)
- Structures and energies of isomeric cyclopentenyl cations. Resolution of the question of anchimeric assistance in cyclopenten-4-yl solvolysis (1987) (27)
- The 7‐Norbornadienyl Cation: An NMR/IGLO Validation of its ab initio Structure (1989) (27)
- MECHANISTIC DETAILS OF THE FE+-MEDIATED C-C AND C-H BOND ACTIVATIONS IN PROPANE : A THEORETICAL INVESTIGATION (1996) (25)
- Experimental evidence for the existence of the protonitronium dication (HONO2+) in the gas phase and ab initio molecular orbital calculations of its potential energy surface (1993) (25)
- Structure of the 2-norbornyl cation. (1989) (25)
- A Quantum Chemical View on the Mechanism of the Ta+-Mediated Coupling of Carbon Dioxide with Methane (1998) (24)
- Can interstellar H2S be formed via gas-phase reactions? Calculations concerning the rates of the ternary and radiative association reactions between HS+ and H2. (1989) (24)
- Double-bond geometry in norbornene, sesquinorbornenes, and related compounds. A high-level quantum chemical investigation (1993) (24)
- Hyperconjugative distortions and the cyclopentyl cation structure (1989) (24)
- The TpZn–OH/CS2 reaction: theoretical and preparative visualization of an essential bioinorganic reaction path (2000) (23)
- Structure of the 2-butyl cation. Hydrogen bridged or methyl bridged? (1990) (23)
- Chlorophyll a Radical Ions: A Density Functional Study (2002) (23)
- The CH2+ dication: Metastable or not? A combined theoretical and experimental investigation (1987) (22)
- Mass spectrometric and quantum mechanical analysis of gas-phase formation, structure, and decomposition of various b2 ions and their specifically deuterated analogs (1998) (21)
- A Theoretician's View of the C–F Bond Activation Mediated by the Lanthanide Cations Ce+ and Ho+ (1999) (20)
- Combined experimental and ab initio molecular orbital studies on gaseous OHn2+ species (n = 1–4)☆ (1985) (19)
- Spectroscopic Properties of Se2−2and Se−2in Cancrinite (1996) (19)
- Electron-transfer reactivity in the activation of organic fluorides by bare metal monocations (1997) (19)
- Mechanism of the Ta+-Mediated Activation of the C−H Bond in Methane (1997) (19)
- Aminoacetylene and Its Mono‐ and Dication—Identification of Potentially Interstellar Molecules (1986) (18)
- Experimental and theoretical IR spectra of the 2-norbornyl cation. (1990) (18)
- Pyrimidine-ylidenes produced using neutralization–reionization mass spectrometry and probed by density functional methods (2001) (18)
- SYNERGY OF THEORY AND EXPERIMENT IN THE REMOTE FUNCTIONALIZATION OF ALIPHATIC NITRILES BY BARE FE(I) AND CO(I) CATIONS IN THE GAS PHASE (1997) (18)
- Fixation of nitrogen and carbon monoxide by beryllium oxide: theoretical investigation of the structures and stabilities of NNBeO, OCBeO, and COBeO (1988) (18)
- Gas-phase characterization of the neutral and cationic Si2O2 molecules. A combined experimental and ab initio study (1994) (17)
- Experimental and Theoretical Studies of Small Organic Dications, Molecules with Highly Remarkable Properties (1987) (17)
- A CASSCF-CI study of the ground and low-lying excited electronic states of C2H+2 (1993) (17)
- NFDI4Chem - Towards a National Research Data Infrastructure for Chemistry in Germany (2020) (17)
- 77Se and125Te nuclear magnetic resonance investigations in II–VI and IV–VI compounds (1978) (17)
- The NHn2+ (n = 1−4) dications. A theoretical investigation (1986) (17)
- D. J. Klein, N. Trinajstic (Eds.): Valence Bond Theory and Chemical Structure, Vol. 64, Elsevier, Amsterdam, Oxford, New York, Tokyo 1990, 629 Seiten. Preis: Dfl 420,—. (1990) (17)
- Cs(2) fixation by carbonic anhydrase model systems-a new substrate in the catalytic cycle. (2001) (17)
- The low‐lying electronic states of protonated C2, CCH+ (1990) (16)
- Pyrazine diradicals, carbenes, ylides, and distonic ions probed by theory and experiment 2 2 Dedicat (1999) (16)
- Experimental and theoretical studies on SiHn2+ dications (n= 1–5)1 (1986) (16)
- Experimental and ab initio molecular orbital studies on CCl42+ dications (1985) (15)
- A quantum chemical investigation of the unimolecular chemistry of the formic acid radical cation and some of its isomers (1986) (15)
- Quantum chemical predictions of the electron affinities of carbon-hydrogen clusters C2n H·, the CH binding energies and the gas phase acidities of polyacetylenes C2n H2 for n = 1–3 (1995) (15)
- Combined experimental and theoretical study of the C-H bond strength and the gas phase acidity of triacetylene, C6H2, and the electron affinity of the C6H. radical (1994) (15)
- Density functional study on the mechanism of the Simmons–Smith reaction (1996) (14)
- Mass-spectrometric and GAUSSIAN2 studies of the diazene (HNNH) and isodiazene (H2NN) molecules and their radical cations (1993) (14)
- The prop-2-yl cation is chiral (1989) (14)
- Structures, Energies, and Vibrational Spectra of Several Isomeric Forms of H2S2O and Me2S2O: An ab Initio Study (1995) (14)
- Structure and bonding of the remarkable donor acceptor complexes XBeO X NH NMe CO N C H C H H H CO O 3 3 2 2 2 2 4 2 2 2 (1996) (14)
- Theoretical and experimental studies on the ground state potential energy surface of C2H4O dications (1985) (14)
- Combined quantum chemical and mass spectrometric study of [Si,C,H3,O]+ isomers (1996) (13)
- Is tetrahedral H42+ a minimum? Anomalous behavior of popular basis sets with the standard p exponents on hydrogen (1993) (13)
- Confirmation of the H-bridged structure of the 2-butyl cation by comparison of experimental and ab initio IR frequencies (1991) (13)
- Ab initio MO and approximate density functional theory studies on the lowest singlet and triplet states of s and as-indacene† (1995) (13)
- Towards an accurate gold carbonyl binding energy in AuCO+: Basis set convergence and a comparison between density functional and conventional methods (1998) (12)
- A comparative study of isoelectronic and isogyric reactions: Molecular orbital calculations of diatomic hydrides and halides (1990) (12)
- Structural and Energetical Characterization of the Methylbutadiene–Fe(CO)3 Isomers and Related Reactive Intermediates with Quantum Chemical Methods (1999) (12)
- A study of the low-lying states of CaAr+ and CaKr+ (1998) (11)
- Interaction of the Fe+ cation with heavy noble gas atoms (1995) (11)
- Fluorination effect on the structural properties in benzocyclobutenes and benzocyclobutadienes (1993) (10)
- Hydrogen substituted by helium(+): theoretical investigations on the structures and stabilities of He2O2+, He2N2+, and He2C2+ (1986) (10)
- Theoretical Investigations on Fluorine‐Substituted Ethylene Dications C2HnF4‐n 2+(n = 0–4) (1986) (10)
- Structure and stability of the CF32+ dication (1999) (10)
- The tellurium dimer and its anion (1997) (10)
- Bacteriochlorophyll a radical cation and anion-calculation of isotropic hyperfine coupling constants by density functional methods (2000) (10)
- Structures and Energies of Various Isomers of Dithionous Acid, H2S2O4, and of Its Anion HS2O4- 1 (1998) (10)
- Ab initio molecular orbital study on R3SiCO+/R3SiOC+ (R=H or CH3) (1993) (10)
- The Formation of the Sulfur Halides SX4 from SX2 and X2: Reaction Enthalpies, Transition States, and Activation Energies for X=F and Cl (1999) (10)
- The valence isomers of (CH)8 and (SiH)8: An ab initio MO study (1994) (10)
- The singlet-triplet splitting of the low-lying electronic states of H2O2+ and a comparison with isoelectronic CH2 and CH22+ (1987) (10)
- Experimental and ab initio molecular orbital studies on CH3O2+.cntdot. dications (1985) (9)
- Hydrogen Bonds and Weakly Bound Systems (2001) (9)
- Theoretical predictions of metastable ions with short carbon-helium bonds (1986) (9)
- Fluorination effect on the structural properties of selected benzocyclopropenes (1993) (9)
- Heat of formation of the CF2++ dication: a theoretical estimate (2000) (9)
- Ten years of Analytical and Bioanalytical Chemistry (2011) (9)
- 1(9)‐Homocubene and 9‐Homocubylidene: Theoretical Investigation of Structures, Energies, and Rearrangement Reactions (1994) (9)
- Theory and experiment in concert: evidence for a stable ammoniaborene dication (H3NBH2+) (1987) (8)
- Experimental and theoretical studies on the mechanism of 1,2-migration of vinyl and formyl substituents in free radicals (1986) (8)
- Theoretical Study of the [Al,H,C,N]+ Potential Energy Surface Combined with Experimental Investigations on Al(HCN)+ (1995) (8)
- The electronic ground state of the NeAr2+ dication. A complete active space SCF/multi-reference CI study (1993) (8)
- Structures and stabilities of ion/dipole complexes (1984) (8)
- AB INITIO STUDY ON THE STRUCTURAL PROPERTIES OF HEXAFLUOROCYCLOBUTENE, 3,3,4,4-TETRAFLUOROCYCLOBUTENE, AND CYCLOBUTENE : THE REMARKABLE LENGTH OF THE C(3)-C(4) BOND (1995) (8)
- Fourier Transform NM R Investigations of 77Se in Aqueous Solutions (1978) (7)
- The Definition of the Model (2001) (7)
- Ab initio molecular orbital study of the CH3N2+ potential energy surface (1986) (7)
- Ab initio investigation of the potential energy surfaces of C2H2F2 and C2H2F2+ (1985) (7)
- On the regioselectivity of nucleophilic additions to anisole-Cr(CO)3 and related complexes: a density functional study (2001) (7)
- Structures and stabilities of C6H3⨥6 isomers: an ab initio molecular orbital study (1985) (7)
- On the origin of the different activation energies for hydrogen additions at the C and O centres of RCO+ ions (R = H, CH3): A theoretical interpretation (1984) (7)
- The CCl4 dication revisited (1986) (7)
- Why does Cp2YH catalyze the polymerization of ethene but not of propene (2002) (6)
- Ab initio molecular orbital studies of CH2O2+2 isomers (1986) (6)
- On the barrier and nature of [1.2]-hydrogen migrations in HCN/HNC and their cation radicals (1984) (6)
- Experimental and theoretical studies on the charge stripping from CH3X+ and CH2XH+˙ ions (X = F, Cl, Br, I, OH, SH, or NH2) (1984) (6)
- On the formation of doubly charged cation radicals from acetyl and 1-hydroxyvinyl cations in the gas phase. A combined experimental and ab initio study (1985) (6)
- Elementary Quantum Chemistry (2001) (6)
- A New Dimension to Quantum Chemistry. Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory. Von Y. Yamaguchi, Y. Osamura, J. D. Goddard und H. F. Schaefer. Oxford University Press, Oxford, 1994. 471 S., geb. 60.00 £.– ISBN 0-19-507028-3 (1995) (6)
- Molecular Structures and Vibrational Frequencies (2001) (5)
- Ethics and chemistry: the role of learned societies, as exemplified by the German chemical societies (2016) (5)
- Quantum Chemical Investigation of the Initial Steps of the Yttrium‐Mediated Polymerization of Ethene and Propene (2000) (5)
- The Origin of the Remarkable Regioselectivity of Fe+‐Mediated Dehydrogenation in Benzocycloalkenes (1997) (5)
- GROUND-STATE POTENTIALS FOR CO+/RARE-GAS INTERACTIONS (1996) (5)
- CO2 Elimination from Vinylene Carbonate Radical Anions and Charge Reversal in C2H2O⊙⊖: Reactions Involving the Radical Anion and Cation of Oxirene? (1987) (5)
- Generation of 1,3‐Dithia‐, 1‐Selena‐3‐thia‐, and 1,3‐Diselena‐2‐tellurole by Neutralization‐Reionization Mass Spectrometry☆ (1998) (5)
- Experimental and Theoretical Studies of the Gas-Phase Reactions of "Bare" Iron(I) with Tetralin (1995) (5)
- The electronic spectrum of selenium sulfide—a theoretical study (2000) (4)
- Neon and Argon Bonding in First‐Row Cations NeX+ and ArX+ (X: Li‐Ne). (1989) (4)
- Theoretical and experimental studies on the tetrafluoroethylene dication (1984) (4)
- Z. B. Maksic: Modelling of Structure and Properties of Molecules, Ellis Horwood Ltd., Chichester 1987. 355 Seiten, Preis: £ 38.50. (1989) (4)
- The Kohn‐Sham Approach (2001) (4)
- Propella[34] prismane and its congeners: A MO‐theoretical study (1995) (4)
- Theoretical investigations of the low-lying electronic states of the HeC2+ dication (1987) (4)
- Book Review: Deciphering the Chemical Code. By N . D. Epiotis (1997) (4)
- Density Functional Theory Applications to Transition Metal Problems (2002) (4)
- The unimolecular decay of difluoroethene cations. An experimental and quantum-chemical study (1984) (4)
- The Performance of the Model (2001) (3)
- The structures and energies of SiHn2+ dications (n= 1–5) (1985) (3)
- Theoretical challenge to the X-ray structure determination of dichloronitronium ion ( (1991) (3)
- A possible explanation why doubly charged NeN2+, but no NeC2+ and NeO2+ were observed in charge-stripping mass spectrometry (1988) (3)
- Experimental and theoretical studies on SiHn2+ dications (n=1―5) (1986) (3)
- The Hohenberg‐Kohn Theorems (2001) (3)
- Economical treatments of relativistic effects and electron correlation in WH6 (1998) (3)
- Gas phase ion chemistry: a fruitful playground for the interplay between experiment and theory (2000) (3)
- Evidence that the chlorine fluoride cation (Cl2F+) has an asymmetric bent (Cs) Cl-Cl-F+ structure (1990) (3)
- Introducing… Advisory Editors and New Author Profiles at Angewandte Chemie. (2021) (3)
- The future of academic publishing: The chemists' point of view (2015) (2)
- Experimental and Theoretical Investigation of the Azide Anion (N3-) in the Gas Phase. (1986) (2)
- C. E. Dykstra: Ab initio calculation of the structures and properties of molecules, vol. 58 aus der Reihe: Studies in Physical and Theoretical Chemistry, Elsevier, Amsterdam, Oxford, New York, Tokyo 1988. 275 Seiten, Preis: Dfl. 210.- (1989) (2)
- Helium Bonding in Singly and Doubly Charged First-Row Diatomic Cations HeXn+ (X: Li-Ne; n = 1, 2). (1989) (2)
- α-Oxygen-Substituted Organolithium Compounds and Their Carbenoid Nature: Calculations of the Configurational Stability and of LiCH2OH Model Structures, Crystal Structure of Diphenyl(trimethylsilyloxy) methyllithium×3 THF, and the Stereochemistry of the (Reverse) Brook Rearrangement. (1993) (2)
- Excellent, valuable, and entertaining. (2008) (2)
- The TiP double bond in [Cp2TiP(SiH3)2]. A theoretical investigation (1991) (2)
- R. Carbó: Quantum Chemistry: Basic Aspects, Actual Trends. Vol. 62 aus der Reihe: Studies in Physical and Theoretical Chemistry, Elsevier, Amsterdam, Oxford, New York 1989. 622 Seiten. Preis: Dfl. 365.— (1990) (2)
- FAIR and Open Data in Science: The Opportunity for IUPAC (2021) (2)
- Neutral and cationic hof structures (1984) (2)
- Experimental and theoretical evidence for the existence of a stable ketene dication in the gas phase (1984) (2)
- Substituent Effects on Neutral and Ionized C = C and C = O Double Bonds and Their Implications for the Stability Order of Keto/Enol Tautomers. (1986) (1)
- Sustainable Development? Not without Chemistry! (2009) (1)
- From Chem. Eur. J. to ChemSusChem: All from ChemPubSoc Europe (2009) (1)
- Analysis of the Structures, IR Spectra, and Raman Spectra for the Methyl, Ethyl, Isopropyl, and tert.-Butyl Radicals (1991) (1)
- Web Site: Mathub.com: Computational Methods in Materials Science (2001) (1)
- Chemical Reactivity: Exploring Potential Energy Surfaces (2001) (1)
- Electron Density and Hole Functions (2001) (1)
- A GAUSSIAN-1 Type Ab Initio MO Study of the [CH2NO]+ Potential Energy Surface. Theoretical Support for the Existence of Three Experimentally Distinguishable Isomers in the Gas Phase (1993) (1)
- The C4H+ 7 Cation. A Theoretical Investigation. (1989) (1)
- The Quest for Approximate Exchange‐Correlation Functionals (2001) (1)
- Relative Energies and Thermochemistry (2001) (1)
- The ArF+ Cation. Is it Stable Enough to be Isolated in a Salt? (1989) (1)
- Definitive Characterization of the C3H+ 7 Potential Energy Surface (1989) (1)
- Aminoacetylene and Its Mono- and Dication - Identification of Potentially Interstellar Molecules (1987) (1)
- Theoretical investigations of small multiply charged cations. III : NeN2+ (1986) (1)
- Crystal Structure and Reactivity (Selectivity) of Oxygen (Aryloxy-, Carbamoyloxy-, Silyloxy) -Substituted Lithium Compounds (1995) (1)
- Structure of the 2-Butyl Cation. H-Bridged or Methyl Bridged? (1990) (1)
- 150 Years of Chemical Society in Germany (2018) (0)
- The Cl2O2+ Cation: Preparation and Structural Investigation of Cl2O2+SbF6- and Cl2O2+Sb2F11-. (1999) (0)
- Book Review: Basic Principles and Techniques of Molecular Quantum Mechanics. By R. E. Christoffersen (1991) (0)
- Sulfur Compounds. Part 200. Structures and Energies of Various Isomers of Dithionous Acid, H2S2O4, and of Its Anion HS2O4-. (1998) (0)
- Quantum Chemical Investigations of Reactive Intermediates. Carbocations and Alkyl Radicals (1991) (0)
- P. Jørgensen, J. Simons (eds.): Geometrical derivatives of energy surfaces and molecular properties. NATO ASI Series, C: Mathematical and Physical Sciences, Vol. 166, D. Reidel Publishing Company, Dordrecht, Boston, Lancaster, Tokyo 1986. 568 Seiten, Preis: Dfl. 220.— (1987) (0)
- The Origin of the Remarkable Regioselectivity of Fe+-Mediated Dehydrogenation in Benzocycloalkenes. (1997) (0)
- Grand European Chemical Conferences: The Whole is More than the Sum of the Parts (2001) (0)
- Quantum Chemical Investigation of the Initial Steps of the Yttrium‐Mediated Polymerization of Ethene and Propene. (2000) (0)
- Structures and Energies of Isomeric Cyclopentenyl Cations. Resolution of the Question of Anchimeric Assistance in Cyclopenten-4-yl Solvolysis. (1988) (0)
- ChemRxiv: Year One and Beyond (2018) (0)
- Fluorination Effect on the Structural Properties of Selected Benzocyclopropenes. (1994) (0)
- Evidence That the Cl2F+ Cation Has an Asymmetric Bent (Cs) Cl‐Cl‐F+ Structure (1991) (0)
- C. K. Jørgensen, G. Frenking, D. Cremer, K. Hilpert, G. B. Kauffman: Noble Gas and High Temperature Chemistry, Vol. 73 aus der Reihe: Structure and Bonding, Springer-Verlag, Berlin 1990, ISBN 3–540–52124–0, 262 Seiten, Preis: DM 148, –. (1991) (0)
- Experimental Evidence for the Existence of the Protonitronium Dication (HONO2+) in the Gas Phase and ab initio Molecular Orbital Calculations of Its Potential Energy Surface. (1993) (0)
- Fourier Transform NMR Investigations of 77 Se in Aqueous Solutions (2013) (0)
- Guest Editorial: From Chem. Eur. J. to ChemSusChem: All from ChemPubSoc Europe (2009) (0)
- Three Chemistry Europe Council Members Retiring. (2021) (0)
- The 7-Norbornadienyl Cation. Corroboration by NMR/IGLO of the Structure (I) Calculated by ab initio Methods. (1989) (0)
- Web Site: Mathub.com: Modellieren in der Materialforschung (2001) (0)
- Carbon acidity resulting from sulfur substituents (2010) (0)
- Structure, stability, and vibrational spectrum of HCNKrF+ (1989) (0)
- Experimental and Theoretical IR Spectra of the 2‐Norbornyl Cation (1990) (0)
- From Chem. Eur. J. to ChemSusChem: all from ChemPubSoc Europe. (2009) (0)
- Homoconjugation in 7‐Boranorbornene and 7‐Boranorbornadiene: Comparison with the Isoelectronic 7‐Norbornenyl and 7‐Norbornadienyl Cations (1993) (0)
- Experimental and Theoretical Studies on the Mechanism of 1,2‐Migration of Vinyl and Formyl Substituents in Free Radicals. (1987) (0)
- The C3H+ 7 Cation (1993) (0)
- Crystal Structure of α‐(Trimethylsilyl)benzyllithium× Tetramethylethylenediamine (C6H5CH(SiMe3)Li×TMEDA) and α‐( Phenylthio)benzyllithium×3 Tetrahydrofuran (C6H5CH(SPh)Li×( THF)3) ‐ Two Benzyllithium Compounds with Central Chirality. (1991) (0)
- Elimination of CO2 from Vinylene Carbonate Radical Anions and Charge Reversal of C2H2O‐·: Reactions Giving the Radical Anion and Cation of Oxirene? (1987) (0)
- Ab-Initio Study of the NH3++H2 Reaction (1992) (0)
- Changing of the Guard (2015) (0)
- Theory and Experiment in Concert: Evidence for a Stable Ammoniaborene Dication (H3NBH2+). (1987) (0)
- EXPERIMENTAL AND THlIDREl'ICAL S'IUDIES OF SMALL ORGANIC DICATICNS, IDLEx:tJLES WITH HIGHLY REMARKABLE PIDPERI'IES (1987) (0)
- The Basic Machinery of Density Functional Programs (2001) (0)
- Experimental and Theoretical Studies on SiHF Dications (n = 1-5) (1986) (0)
- Buchbesprechung: Computational Methods in Physics, Chemistry and Biology. Von Paul Harrison (2002) (0)
- Book Review: A New Dimension to Quantum Chemistry. Analytic Derivative Methods in Ab-Initio Molecular Electronic Structure Theory. By Y. Yamaguchi, Y. Osamura, J. D. Goddard and H. F. Schaefer (1996) (0)
- Book Review: Computational Methods in Physics, Chemistry and Biology. By Paul Harrison (2002) (0)
- Chemistry — The Creative Force: 3rd EuCheMS Chemistry Congress in Nürnberg, Germany (2011) (0)
- Five Years of ChemRxiv: Where We Are and Where We Go from Here. (2022) (0)
- Structure of the 2-Norbornyl Cation (1989) (0)
- Gaseous Organic Dications: Molecules with Remarkable Properties. (1986) (0)
- Basis Principles and Techniques of Molecular Quantum Mechanics. Von R. E. Christoffersen. Springer, Berlin 1990, XIV, 686 S., geb. DM 178.00. — ISBN 3‐540‐96759‐1 (1991) (0)
- Editorial: From Chem. Eur. J. to ChemSusChem: All from ChemPubSoc Europe. (2009) (0)
- Ab initio MO Study of the CH3N2+ Potential Energy Surface. (1987) (0)
- The Electron Density as the Basic Variable: Early Attempts (2001) (0)
- Cross Sections for the Destruction of an Alignment in the Metastable 63P2-State of Hg by Collisions with H2, N2 and CO2 (1974) (0)
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