Molekülzustände und Molekülorbitale

Ab initio molecular orbital theory

1976 • 7,942 citations

Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms

1934 • 6,923 citations

An Extended Hückel Theory. I. Hydrocarbons

1963 • 4,551 citations

The Conservation of Orbital Symmetry

1969 • 3,870 citations

Approximate molecular orbital theory

1970 • 3,604 citations

Infrared and Raman Spectra of Polyatomic Molecules.

1946 • 3,247 citations

Approximate Self-Consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 Systems

1966 • 1,906 citations

Quantentheoretische Beitr�ge zum Benzolproblem

1931 • 1,868 citations

Approximate Self-Consistent Molecular Orbital Theory. I. Invariant Procedures

1965 • 1,701 citations

Molecular Orbital Theory for Organic Chemists

1962 • 1,691 citations

Interaction of orbitals through space and through bonds

1971 • 1,406 citations

Die Erhaltung der Orbitalsymmetrie

1969 • 1,245 citations

PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane

1973 • 988 citations

The Molecular Orbital Theory of Organic Chemistry

1970 • 977 citations

The Electronic Properties of Diradicals

1972 • 965 citations

The molecular orbital theory of organic chemistry

1969 • 918 citations

Chemical applications of group theory

1991 • 864 citations

Geometrical reaction coordinates. II. Nucleophilic addition to a carbonyl group

1973 • 760 citations

The molecular orbital theory of conjugated systems

1967 • 750 citations

The theory of the electronic spectra of organic molecules

1964 • 694 citations

Quantentheoretische Beitr�ge zum Problem der aromatischen und unges�ttigten Verbindungen. III

1932 • 682 citations

Determination of Organic Structures by Physical Methods

1956 • 666 citations

Benzynes, dehydroconjugated molecules, and the interaction of orbitals separated by a number of intervening sigma bonds

1968 • 661 citations

The PMO Theory of Organic Chemistry

1975 • 620 citations

The molecular orbital theory of conjugated systems

1966 • 605 citations

The PMO Theory of Organic Chemistry

1975 • 526 citations

Perfluoro effect in photoelectron spectroscopy. II. Aromatic molecules

1972 • 499 citations

Stabilization of planar tetracoordinate carbon

1976 • 446 citations

Quanstentheoretische Beitr�ge zum Benzolproblem

1931 • 444 citations

Perfluoro effect in photoelectron spectroscopy. I. Nonaromatic molecules

1972 • 397 citations

The Electronic Mechanism of Electrocyclic Reactions

1965 • 394 citations

Das HMO-Modell und seine Anwendung

1968 • 372 citations

Photoelectron spectra and valence shell orbital structures of groups V and VI hydrides

1972 • 336 citations

Temporary negative ions and electron affinities of benzene and N-heterocyclic molecules: pyridine, pyridazine, pyrimidine, pyrazine, and s-triazine

1975 • 326 citations

Direct calculation of ionization potentials of closed-shell atoms and molecules

1973 • 321 citations

Zur Quantentheorie der Doppelbindung

1930 • 315 citations

PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. I. Outline of the method for closed-shell states

1975 • 309 citations

Classification of photochemical reactions

1975 • 300 citations

Electron transmission spectroscopy: Resonances in triatomic molecules and hydrocarbons

1973 • 275 citations

Die elektronischen Eigenschaften von Diradikalen

1972 • 236 citations

Molecular geometry and the Mulliken-Walsh molecular orbital model. Ab initio study

1974 • 230 citations

Stereochemistry of Reaction Paths as Determined from Crystal Structure Data—A Relationship between Structure and Energy

1975 • 229 citations

Symmetry, topology, and aromaticity

1971 • 220 citations

Strong conformational consequences of hyperconjugation

1972 • 217 citations

The photoelectron spectra of methane, silane, germane and stannane

1972 • 212 citations

The Ionization Potentials of Butadiene, Hexatriene, and their Methyl Derivatives: Evidence for through space interaction between double bond π‐orbitals and non‐bonded pseudo‐π orbitals of methyl groups?

1973 • 203 citations

Hyperconjugation and its role in group IV chemistry

1973 • 199 citations

Sigma molecular orbital theory

1970 • 198 citations

Chemical Spectroscopy and Photochemistry in the Vacuum-Ultraviolet

1974 • 164 citations

Wave Mechanics: The First Fifty Years

1974 • 160 citations

Molecular Photoelectron Spectroscopy

1964 • 153 citations

Applications of photoelectron spectroscopy. 41. Photoelectron spectra of phosphabenzene, arsabenzene, and stibabenzene

1973 • 148 citations

Photoelectron spectra and molecular properties. LI. Ionization potentials of silanes SinH2n+2

1976 • 148 citations

Ground states of .sigma.-bonded molecules. I. Semiempirical S.C.F. molecular orbital treatment of hydrocarbons

1967 • 133 citations

The photoelectron spectra and ionized states of the halogen acids

1968 • 130 citations

Zur Beziehung zwischen Struktur und Energie: Bestimmung der Stereochemie von Reaktionswegen aus Kristallstrukturdaten

1975 • 122 citations

Electron‐Pair Repulsions and Molecular Shape

1967 • 120 citations

On the electron affinities of ethylene and 1,3-butadiene

1975 • 119 citations

Elektronenpaar‐Abstoßung und Molekülgestalt

1967 • 117 citations

Lehrbuch der anorganischen Chemie

1976 • 116 citations

Bond‐Bond Interaction in Polysilanes

1971 • 116 citations

Photochemical synthesis. 62. Thione photochemistry, and the chemistry of the S2 state

1976 • 106 citations

Ab initio calculations on small hydrides including electron correlation

1970 • 105 citations

The π‐Orbital Sequence in Norbornadiene and Related Hydrocarbons

1972 • 103 citations

Photoelektronen‐Spektren von Nichtmetall‐Verbindungen und ihre Interpretation durch MO‐Modelle

1973 • 102 citations

Photoelectron Spectra of Nonmetal Compounds and Their Interpretation by MO Models

1973 • 97 citations

The Competition between Spin Orbit Coupling and Conjugation in Alkyl Halides and its Repercussion on their Photoelectron Spectra

1971 • 97 citations

Effect of ligand electronegativity on the inversion barrier of phosphines

1971 • 95 citations

Unstable intermediates. 4. Thioformaldehyde

1976 • 93 citations

Higher Excited States of Polyatomic Molecules

1974 • 92 citations

The photoelectron spectra of the halomethanes

1971 • 89 citations

ESR.‐Messungen an Radikal‐Anionen Trimethylsilyl‐substituierter π‐Elektronensysteme

1968 • 88 citations

The electron spin resonance spectra of the toluene,p-xylene andm-xylene anions

1961 • 82 citations

Photoelektronenspektren und Moleküleigenschaften, XIV Die Delokalisation des Schwefel‐Elektronenpaares in CH ₃ S‐substituierten Aromaten

1972 • 79 citations

Photoelectron spectra and molecular properties. XXX. .pi. Interactions in silyl- and methyl-substituted acetylenes

1974 • 79 citations

MO-SCF-LCAO studies of sulphur compounds

1971 • 79 citations

Unstable intermediates. 5. Thioketene

1977 • 73 citations

Structures of Interhalogen Compounds and Polyhalides

1961 • 72 citations

The consequences of σ and π conjugative interactions in mono‐, di‐ and triacetylenes. A photoelectron spectroscopic investigation

1975 • 70 citations

Photoelektronenspektren und Moleküleigenschaften, XXVII. Chlor‐ und Bromäthylene — Beispiele für Änderungen in π‐ und σ‐Systemen

1974 • 70 citations

Photoelectron spectra and molecular properties. 57. Electronic structure and reactivity of ylidic systems. 7. Phosphorus ylides: gas phase ionization potentials and charge distribution

1976 • 69 citations

Bindungs/Bindungs‐Wechselwirkung in Polysilanen

1971 • 68 citations

Was ist Chemische Bindung

1973 • 67 citations

Photoelectron spectroscopy and the geometry of the phosphine and phosphorous trifluoride molecular ions

1972 • 67 citations

Photoelectron spectra and molecular properties. 59. Ionization energies of disulfur dihalides and isomerization surfaces XSSX .dblarw. SSX2

1977 • 66 citations

Photoelectron spectra and bonding in phosphorus compounds

1975 • 64 citations

Farbe und Konstitution bei Azoverbindungen

1965 • 63 citations

Aromaticity ? An exercise in chemical futility?

1973 • 61 citations

A study of the negative ion states of selected cyclodienes by electron transmission spectroscopy

1976 • 60 citations

The relative stability of alkyl-substituted benzene anions in the gas phase

1976 • 59 citations

MINDO/3. Evaluation of its usefulness as a structural theory

1975 • 57 citations

Deficiencies of MINDO/3 semiempirical theory

1975 • 54 citations

Die Woodward-Hoffmann-Regeln und ihre Anwendung

1972 • 54 citations

Photoelectron spectra of halodiacetylenes, dihalodiacetylenes, and halomethyldiacetylenes

1974 • 53 citations

Photoelektronenspektren und Moleküleigenschaften, XXXII. n/π‐Konjugation in heterosubstituierten Äthylenen

1974 • 51 citations

Photoelectron spectra and molecular properties. L. On the blue color of bis(trimethylsilyl)diimine

1976 • 47 citations

Color and Constitution of Azo Compounds

1965 • 43 citations

Interpretation of the structure of polyhalogen complexes by the mo‐method

1959 • 42 citations

On the correlation between photoelectron and electronic spectra in trans‐ azomethane

1971 • 42 citations

En Route to Multisurface Chemistry

1975 • 41 citations

Ground and excited states of thioketene radical cation, H2CCS⊕

1977 • 36 citations

Photoelektronen-spektren und moleküleigenschaften—LII

1976 • 36 citations

Elektronegativität der Valenzzustände

2006 • 36 citations

Concerning criticisms of MINDO/3 by Pople and Hehre

1975 • 34 citations

Photoelectron spectra of iodo ethylenes

1974 • 33 citations

Photoelectron Spectroscopy

1974 • 32 citations

Sulphur dicyanide: ionisation potentials and Hartree-Fock calculations

1975 • 32 citations

Ab initio MO calculations on the electronics structures of H2S+ and H2O+

1974 • 32 citations

Angular‐ and Energy‐Dependence of Band Intensities in the Photoelectron Spectra of Phosphabenzene and Arsabenzene

1976 • 31 citations

Photochemical synthesis. 65. Thione photochemistry. 22. Intramolecular cyclization of aralkyl thiones from S2

1976 • 30 citations

Photochemical synthesis. 63. Thione photochemistry. 20. Cycloaddition in a saturated alicyclic system

1976 • 29 citations

Theoretical study of the geometry of PH3, PF3 and their ground ionic states

1973 • 27 citations

Auf dem Wege zur Multihyperflächen-Chemie

1975 • 27 citations

Photoelectron Spectra and Molecular Properties. XVII

1973 • 26 citations

Die Wechselwirkung zwischen Walsh‐ und π‐Orbitalen im 7‐Cyclopropyliden‐norbornadien

1972 • 24 citations

Die Woodward‐Hoffmann‐Regeln und ihre Anwendung. Von Nguyên Trong Anh. 254 Seiten. Verlag Chemie GmbH, Weinheim/Bergstr. 1972. Preis: DM 28,– (für Bezieher der Angew. Chem. DM 25,20)

1972 • 24 citations

Photoelectron spectra. An experimental approach to teaching molecular orbital models

1974 • 23 citations

Early History of the Quantum Mechanical Treatment of the Chemical Bond

1977 • 22 citations

Birch Reductions of Trimethylsilyl Substituted Aromatic Compounds Controlled by (Si ← C_π) Interactions

1969 • 22 citations

The electronic structure of molecules by a many-body approach. Assignment of the photoelectron spectrum of para-C6H4F2

1977 • 21 citations

Organic and biological spectrochemical studies. XXV. Properties of the p-bis(methylthio)benzene and p-bis(ethylthio)benzene cation radicals

1968 • 19 citations

Durch (Si←C_π)‐Wechselwirkungen kontrollierte Birch‐Reduktionen trimethylsilyl‐substituierter Aromaten

1969 • 18 citations

Mehrelektronenmodelle in der organischen Chemie

2006 • 17 citations

Photoelectron spectra of polyunsaturated [4,4,2]propellanes

1973 • 14 citations

Some Aspects of UPS

1974 • 13 citations

Frühgeschichte der quantenmechanischen Behandlung der chemischen Bindung

1977 • 11 citations

Photoelectron Spectroscopy

1971 • 10 citations

Molekülorbitalrechnungen für Vorhersagen in der Organischen Chemie

1976 • 9 citations

Predictive Molecular Orbital Calculations in Organic Chemistry

1976 • 9 citations

Chapter 3. Photoelectron spectroscopy and related phenomena of gaseous species

1974 • 2 citations