Jaroslav Koutecký
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Jaroslav Kouteckýchemistry Degrees
Chemistry
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Quantum Chemistry
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Chemistry
Why Is Jaroslav Koutecký Influential?
(Suggest an Edit or Addition)Jaroslav Koutecký's Published Works
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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
- Quantum Chemistry of Small Clusters of Elements of Groups Ia, Ib, and IIa: Fundamental Concepts, Predictions, and Interpretation of Experiments (1991) (431)
- Neutral and Charged Biradicals, Zwitterions, Funnels in S1, and Proton Translocation: Their Role in Photochemistry, Photophysics, and Vision (1987) (301)
- Theoretical aspects of metal atom clusters (1986) (266)
- Effective core potential‐configuration interaction study of electronic structure and geometry of small neutral and cationic Agn clusters: Predictions and interpretation of measured properties (1993) (207)
- OCCUPATION NUMBERS OF NATURAL ORBITALS AS A CRITERION FOR BIRADICAL CHARACTER. DIFFERENT KINDS OF BIRADICALS (1980) (198)
- Silicon and germanium clusters. A theoretical study of their electronic structures and properties (1986) (160)
- Fundamental equation for the electrolytic current when depending on the formation rate of the depolariser jointly with diffusion and its polarographic verification (1947) (151)
- Correction for spherical diffusion to the Il'kovič equation (1953) (143)
- Evolution of the electronic structure of lithium clusters between four and eight atoms (1992) (118)
- Sudden Polarization in the Zwitterionic Z1 Excited States of Organic Intermediates. Photochemical Implications (1975) (116)
- Some Properties of Semiempirical Hamiltonians (1967) (105)
- Theoretical interpretation of the photoelectron detachment spectra of Na−2–5 and of the absorption spectra of Na3, Na4, and Na8 clusters (1990) (102)
- A contribution to the molecular-orbital theory of chemisorption (1958) (99)
- Effective core potential‐configuration interaction study of electronic structure and geometry of small anionic Agn clusters: Predictions and interpretation of photodetachment spectra (1994) (92)
- Contribution to the Theory of the Surface Electronic States in the One-Electron Approximation (1957) (90)
- The general theory of polarographic kinetic currents (1961) (81)
- Electronic and geometric structure of LI4 and Na4 clusters (1980) (77)
- Unrestricted Hartree—Fock Solutions for Closed‐Shell Molecules (1967) (73)
- Contribution to the Theory of Alternant Systems (1966) (70)
- A theory of free radical reactions (1977) (69)
- Abinitio MRD CI investigation of the optical spectra of C4 and C5 clusters (1988) (65)
- Comparative study of tetramers built from Ia, IIa, IIIa, and IVa atoms (1985) (64)
- Ab initio predictions of structural and optical response properties of Na+n clusters: Interpretation of depletion spectra at low temperature (1996) (63)
- Calculated properties of alkali metal clusters with fivefold symmetry (1984) (61)
- Ab initio configuration interaction study of the electronic and geometric structures of small sodium cationic clusters (1988) (61)
- Calculation of Electronic Spectra of Nonalternant Conjugated Hydrocarbons by the Semiempirical Method of Limited Configuration Interaction (1964) (58)
- Electronic Structure and Properties of Small Al and Ge Clusters (1984) (54)
- Quantum molecular interpretation of the absorption spectra of Na5, Na6, and Na7 clusters (1992) (52)
- Chemical Bonding and Electronic Structure of Small Homonuclear Clusters of Elements of Groups IA, IIA, IIIA and IVA (1983) (51)
- Ab initio CI study of the electronic structure and geometry of neutral and cationic hydrogenated lithium clusters. Predictions and interpretation of measured properties (1993) (51)
- An ab initio configuration interaction study of the excited states of the Na4 cluster: Assignment of the absorption spectrum (1990) (51)
- Theoretical study of the interaction of CO with Pd clusters: relations between surface and organometallic chemistry (1987) (49)
- The effect of the choice of parameters on the order of energy levels of benzene calculated in the π-electron approximation by the configuration interaction method including double- and triple-excited configurations (1964) (48)
- Interpretation of the absorption spectrum of Na8 (1990) (47)
- Ab initio configuration‐interaction study of the photoelectron spectra of small sodium cluster anions (1989) (47)
- Ab initio study of structural and optical response properties of excess-electron lithium-hydride and sodium-fluoride clusters (1996) (46)
- Ab initio SCF and CEPA investigations of stable lithium clusters (1979) (45)
- Molecular bonding with scandium: Diatomics ScH, ScO, ScC, and ScN (1988) (45)
- Alternancy symmetry: A unified viewpoint (1985) (45)
- Complete configuration interaction calculation of singlet energy levels of benzene in π-electron approximation (1965) (45)
- Investigation of alkali-metal clusters with pseudopotential multireference double-excitation configuration interaction method (1982) (44)
- On Convergence Difficulties in the Iterative Hartree—Fock Procedure (1971) (44)
- Abinitio configuration interaction study of mixed BeLik clusters (k=1–9) (1988) (44)
- Evaluation of the rate constant of the decomposition of hydrogen peroxide by catalase from the polarographic limiting current of oxygen (1953) (44)
- Quantum chemical study of transannular interaction. I. Model of (n,n) paracyclophanes not consideing the benzene rings distortion (1962) (43)
- Investigation of the electronic and geometric structure of small Li anionic clusters with quantum chemical CI procedure (1988) (40)
- σ−π Contributions in metal-co bond: A theoretical study of RhCO and PdCO (1985) (40)
- An ab initio configuration interaction investigation of the excited states of the Li4 cluster (1988) (39)
- Stability and other properties of Li13 clusters. An example of specific characteristics of clusters (1984) (39)
- Structure and stability of lithium (Li4 and Li6) clusters (1983) (38)
- Ab initio CI study of chemical reactions of singlet and triplet imidogen (NH) radicals (1983) (38)
- Pseudopotential SCF and Cl investigation of the electronic structure of PdH, PdC and PdCO (1982) (35)
- Nature of the chemisorption bond on semiconductor surfaces (1969) (34)
- Ab initio configuration interaction study of the electronic and geometric structure of small, mixed neutral and cationic MgNak and MgLik (k=2-8) clusters (1989) (33)
- On the theory of surface states (1960) (32)
- Theoretical investigation of the interaction between the hydrogen atom and Pd clusters (1985) (28)
- A theoretical study of PdCONa and [PdCONa]+ complexes as a simple model of a promoted catalyst (1988) (28)
- General principles governing structures of small clusters (1986) (28)
- Spin properties of radicaloid alternant hydrocarbons. Exact solutions for representative Pariser–Parr–Pople model systems (1984) (27)
- Ab initio hartree-fock investigation of beryllium slabs (1982) (26)
- On the nature of the bonding in Mg4 and Ca4 clusters (1982) (26)
- Triplet-singlet splitting of the alkali metal clusters : example of the Li6 clusters (1990) (26)
- Relative stabilities of hydridocarbonyl and formyl complexes of Rh and Pd: A theoretical study (1988) (25)
- Geometrical relaxation in the excited singlet states of propylene (1982) (24)
- Mixed-basis approach to the chemisorption problem; example of H chemisorption on Lin clusters which model the Li (100) surface (1984) (23)
- Compact formulation of multiconfigurational response theory. Applications to small alkali metal clusters (1993) (23)
- Ab initio configuration interaction study of excited states of LiNa3 and Li2Na2 clusters: Interpretation of absorption spectra (1992) (23)
- Approximate calculations of correlation energy using one‐electron density‐functional procedures: Application to Lin and Nan clusters (1990) (23)
- Electronic states associated with the surfaces of one-dimensional ordered mixed crystals: I. Direct MO-LCAO method (1966) (23)
- Possible reinterpretation of the Pariser-Parr-Pople theory (1967) (22)
- Low-lying electronic states of Ben clusters (n = 7, 10, 13) and of the Be7H system (1984) (21)
- Usefulness of modified virtual orbitals in multireference CI procedure illustrated by calculations on lithium clusters (1985) (21)
- Quantum chemical studies on transannular interaction (1963) (21)
- Kinetics of electrode processes. XII. Currents due to electrode reactions at the dropping mercury electrode preceded by consecutive reactions in solution (1954) (20)
- Contribution to the theory of the Shockley surface states—I: General formulation and the case of zero deformation of the potential on the goodwin-artmann model (1960) (20)
- Theoretical Aspects of the Electronic Structure and the Stability of Small Clusters (1984) (20)
- Electronic properties and geometric structures of Li4H and Li9H from optical absorption spectra (1995) (20)
- Structural and optical properties of small oxygen-doped- and pure-silver clusters (1999) (19)
- General properties of the Hartree-Fock problem demonstrated on the frontier orbital model (1975) (19)
- A study of interaction of two ethylene molecules by the semiempirical complete configuration interaction method in π-electron approximation (1963) (18)
- Second quantization for systems with a constant number of particles in the Dirac notation (1977) (17)
- ECP-CI study of electronic structure and geometry of small neutral and charged Agn clusters; Predictions and interpretation of measured properties (1993) (17)
- Kinetics of electrode processes. IV. General calculation of the current due to a linear system of electrode reactions involving at most one chemical reaction in solution (1953) (16)
- Quantum Chemistry of Crystal Surfaces (2007) (15)
- An ab initio configuration interaction study of the reaction between small lithium clusters (Li4, Li6) and H2 molecule (1991) (15)
- Ground and excited states properties of Na4Fm=1−3, Li4H and Li4H2 clusters (1993) (15)
- Ab initio Hartree-Fock investigation of the interaction between hydrogen monolayers and beryllium slabs (1984) (15)
- Quantum Theory of Surface Phenomena (1976) (15)
- Natural, Brueckner, and SCF Orbitals for Alternant Systems (1966) (14)
- On the nature of the ’’sudden polarization’’ effect in low lying singlet excited states (1978) (13)
- Direct minimization of the Hartree—Fock expectation value of the hamiltonian (1972) (13)
- Molecular bonding involving scandium: interaction with CO (1986) (12)
- Potential energy surfaces of low-lying states of the aluminum trimer (1987) (12)
- Comparison of the electronic and geometric structure of Li and Na clusters. An ab initio quantum chemical study (1988) (10)
- Core-valence correlation potentials based on density functional theory. Applications to valence-electron-only calculations on Na and K diatomics (1989) (10)
- Quantum Chemical Study of the Influence of Geometry on Polarographic Half-Wave Potentials of Conjugated Hydrocarbons* (1967) (10)
- Theoretical Studies of Physico-chemical Properties and Reactivity of Azines (1965) (10)
- Some Consequences of the Nonlinearity of the Hartree‐Fock Approach, Demonstrated on the Example of the PPP Model for Closed Shell Alternant Hydrocarbons (1972) (9)
- Methods of Calculation of Polarographic Currents for Depolarization Schemes involving Reactions of Higher Order (1954) (9)
- Note on the Theory of the Kinetics of Polarographic Electrode Processes (1954) (9)
- A simple model of hydrogen chemisorption on diamond-like crystals (1964) (9)
- The geometric structures and optical response properties of small NanMg clusters (1994) (8)
- Kinetics of electrode processes. III. General relations for a linear system of electrode processes (1953) (7)
- Application of the self-consistent field method to the theory of surface states of electrons in a crystal (1958) (7)
- Theory of the polarographic limiting currents of formaldehyde in unbuffered solutions (1956) (7)
- A method for the calculation of localization energies (1959) (7)
- Direct minimization of Hartree—Fock energy for alternant hydrocarbons in the PPP model (1971) (7)
- Quantum molecular interpretation of absorption spectra of small alkali metal clusters (1991) (6)
- Calculation of the excitation energies of benzenium and diphenylmethyl ions by the semiempirical method of limited configuration interaction (1963) (6)
- Quantum Chemistry of the Crystal Surface (1964) (6)
- A note on the parameters for heteroatoms in Pariser-Parr-Pople (PPP) calculations (1970) (6)
- Electronic states of general mixed crystals (1968) (6)
- Two notes on the theory of kinetic and catalytic polarographic currents (1963) (6)
- General properties of the hartree-fock problem demonstrated on the frontier orbital model (1975) (6)
- General properties of the electronic structure of alkali metal clusters and Ia-IIa mixed clusters (1989) (5)
- The Study of Annelation Series of Benzenoid Hydrocarbons. I. The Influence of Annelation on the Changes of the Excitation Energy of the p Band (1966) (5)
- Unrestricted Hartree-Fock Calculations on Linear-Atomic-Chain Models Yielding the (1967) (5)
- Nature of excitations in small alkali metal and other mixed clusters (1993) (4)
- A remark on the general perturbation theory (1962) (3)
- Ab-initio study of optical response properties of nonstoichiometric lithium-hydride and sodium-fluoride clusters with one- and two-excess electrons (1997) (3)
- Quantum Molecular Interpretation of Photodetachment and Photodepletion Spectra of Small Alkali Metal Clusters (1990) (3)
- Comment on T. B. Grimley's Paper " The Molecular Orbital Theory of the Interaction between an Atom and a Crystal Surface " (1959) (3)
- Quantum-chemical calculations of the polarographic half-wave potentials of conjugated hydrocarbons☆ (1968) (3)
- Theory of Surface States and Chemisorption (1978) (3)
- Aproximate pairing properties of SCF solutions in highly symmetric heteroatomic systems (1967) (3)
- Nature of the “sudden polarization” effect and its role in photochemistry (2009) (3)
- Quantum chemical study of electronic and dynamic properties of metal and mixed non-stoichiometric clusters (1998) (2)
- Electronic Structure of Small Carbon, Silicon, and Germanium Clusters (1987) (2)
- The Electronic and Geometrical Structure of Small Elemental Clusters (1988) (2)
- Some comments on the stable forms of small alkali metal clusters (1986) (1)
- Ab initio Configuration Interaction Study of Mixed BeLik Clusters (k = 1-9) (1989) (1)
- Partitioning of the Hamiltonian operator in the lie algebra formalism. Applications to the generalized brillouin theorem and the open-shell Hartree-Fock approximation (1990) (1)
- Ab initio Calculations of the Rotation-Vibration Spectrum of Na3+ (1993) (1)
- Electronic Structure and Basic Properties of Small Alkali Metal Clusters (1987) (1)
- Methods for Surface Quantum Chemistry (1976) (1)
- Introductory Remarks to Symposium 5b: Large Molecules and Solid State Theory (1983) (1)
- Quantum molecular interpretation of optical response properties of simple metal clusters (1992) (1)
- Some problems of surface quantum chemistry (2009) (1)
- Theoretical Interpretation of Optical Response Properties of Simple Metal Clusters (1992) (1)
- Treatment of small metallic clusters with quantum chemical methods (1987) (1)
- Ab initio calculations on three isomers of LiC2H2 (1989) (1)
- Quantum Molecular Interpretation of Photodetachment and Photodepletion Spectra of Small Alkali Metal Clusters. (1991) (0)
- Direct minimization of the hartree‐fock energy for alternant open shell molecules in the PPP model (2009) (0)
- Ab initio Molecular Dynamics for Determination of Structures of Alkali Metal Clusters and Their Temperatures Behavior; An Example of Li 9 + (1998) (0)
- Electronic Structure of Metal and Mixed Nonstoichiometric Clusters (2002) (0)
- Introductory Remarks to Symposium 3: Molecular Interactions (1980) (0)
- Quantum Chemical Investigation of Alkali Metal Clusters and Its Use for Interpretation and Predictions of Experiments in Cluster Research (1988) (0)
- MEASURING AND EVALUATING SCIENTIFIC PERFORMANCE IN THE CZECH REPUBLIC (1997) (0)
- A CONTRIBUTION TO THE THEORY OF POLAROGRAPHIC CURRENTS, INFLUENCED BY AN ADSORPTION OF AN ELECTROINACTIVE SUBSTANCE (1960) (0)
- Silicon and Germanium Clusters. Theoretical Study of Their Electronic Structures and Properties. (1986) (0)
- Two remarks concerning the properties of the Dewar reactivity number (1961) (0)
- Quantum Chemical Investigation of Absorption Spectra of Small Alkali Metal Clusters; Molecular Dimensionality Transition (2D–3D) (1992) (0)
- Remarks on Calculations of Molecular Electronic Structure (1974) (0)
- Description of the Diradical State by the Direct Minimization Method (1974) (0)
- Convergence difficulties in the hartree-fock procedure for the PPP model of alternant hydrocarbons (2009) (0)
- Comment on the possibility of the CO chemisorption on alkali metal surface (1986) (0)
- A note on the approximation solution of the equation (1956) (0)
- Topological Properties of Small Li Clusters and the PariserParrPopleType PariserParrPopleType PariserParrPopleType ParrPopleType ParrPopleType PopleType PopleType Model * (2018) (0)
- Ab Initio Configuration Interaction Study of Electronic and Geometric Structure of Alkali Metal Clusters (1989) (0)
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