Klaus Ruedenberg
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German-American chemist
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(Suggest an Edit or Addition)Klaus Ruedenberg's Published Works
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Published Works
- Localized Atomic and Molecular Orbitals (1963) (1217)
- The Physical Nature of the Chemical Bond (1962) (647)
- Effective convergence to complete orbital bases and to the atomic Hartree–Fock limit through systematic sequences of Gaussian primitives (1979) (426)
- Recent developments in the general atomic and molecular electronic structure system. (2020) (423)
- Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model (1982) (390)
- Potential energy surfaces near intersections (1991) (346)
- Free‐Electron Network Model for Conjugated Systems. I. Theory (1953) (296)
- Localized Atomic and Molecular Orbitals. II (1965) (237)
- MCSCF optimization through combined use of natural orbitals and the brillouin–levy–berthier theorem (1979) (232)
- Rapid and stable determination of rotation matrices between spherical harmonics by direct recursion (1999) (166)
- Paradoxical Role of the Kinetic‐Energy Operator in the Formation of the Covalent Bond (1971) (157)
- Identification of deadwood in configuration spaces through general direct configuration interaction (2001) (149)
- Rotation Matrices for Real Spherical Harmonics. Direct Determination by Recursion (1996) (146)
- Systematic approach to extended even-tempered orbital bases for atomic and molecular calculations (1979) (142)
- Bifurcations and transition states (1986) (138)
- Are atoms sic to molecular electronic wavefunctions? II. Analysis of fors orbitals (1982) (134)
- Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals. (2004) (133)
- Are atoms intrinsic to molecular electronic wavefunctions? III. Analysis of FORS configurations (1982) (133)
- Determination of diabatic states through enforcement of configurational uniformity (1997) (130)
- Rotation and Translation of Regular and Irregular Solid Spherical Harmonics (1973) (125)
- Study of Two‐Center Integrals Useful in Calculations on Molecular Structure. III. A Unified Treatment of the Hybrid, Coulomb, and One‐Electron Integrals (1956) (122)
- Electronic Interaction in the Free‐Electron Network Model for Conjugated Systems. II. Spectra of Aromatic Hydrocarbons (1956) (120)
- Free‐Electron Network Model for Conjugated Systems. V. Energies and Electron Distributions in the FE MO Model and in the LCAO MO Model (1954) (118)
- An approximate relation between orbital SCF energies and total SCF energy in molecules (1977) (112)
- Potential energy surfaces of ozone. I (1991) (104)
- Quantum Mechanics of Mobile Electrons in Conjugated Bond Systems. I. General Analysis in the Tight‐Binding Formulation (1961) (103)
- Even‐tempered atomic orbitals. VI. Optimal orbital exponents and optimal contractions of Gaussian primitives for hydrogen, carbon, and oxygen in molecules (1974) (98)
- Electronic rearrangements during chemical reactions. II. Planar dissociation of ethylene (1979) (94)
- Even-tempered atomic orbitals. III. Economic deployment of Gaussian primitives in expanding atomic SCF orbitals (1973) (92)
- Gradient extremals and steepest descent lines on potential energy surfaces (1993) (88)
- A quantum chemical determination of diabatic states (1993) (88)
- Correlation energy extrapolation by intrinsic scaling. IV. Accurate binding energies of the homonuclear diatomic molecules carbon, nitrogen, oxygen, and fluorine. (2005) (85)
- Even‐tempered atomic orbitals. V. SCF calculations of trialkali ions with pseudoscaled, nonorthogonal AO bases (1973) (82)
- Six questions on topology in theoretical chemistry (2015) (81)
- Why does electron sharing lead to covalent bonding? A variational analysis (2007) (80)
- Electron Correlation and Separated Pair Approximation in Diatomic Molecules. II. Lithium Hydride and Boron Hydride (1970) (78)
- Mobile Bond Orders in Conjugated Systems (1958) (77)
- Electron Correlation and Separated‐Pair Approximation. An Application to Berylliumlike Atomic Systems (1968) (72)
- ELECTRONIC SPECTRA OF CATACONDENSED AND PERICONDENSED AROMATIC HYDROCARBONS1 (1962) (72)
- Quantum Mechanics of Mobile Electrons in Conjugated Bond Systems. III. Topological Matrix as Generatrix of Bond Orders (1961) (65)
- Generalization of Euler Angles to N-Dimensional Orthogonal Matrices (1972) (64)
- A priori Identification of Configurational Deadwood (2009) (64)
- A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions. (2013) (64)
- Electron Correlation and Separated Pair Approximation in Diatomic Molecules. I. Theory (1970) (63)
- Toward a physical understanding of electron‐sharing two‐center bonds. I. General aspects (2007) (63)
- The Origin of Binding and Antibinding in the Hydrogen Molecule-lon (1970) (63)
- Accurate ab initio potential energy curve of O2. II. Core-valence correlations, relativistic contributions, and vibration-rotation spectrum. (2010) (62)
- Quadratic steepest descent on potential energy surfaces. I. Basic formalism and quantitative assessment (1993) (62)
- Physical understanding through variational reasoning: electron sharing and covalent bonding. (2009) (61)
- Electronic Interaction in the Free‐Electron Network Model for Conjugated Systems. I. Theory (1956) (61)
- Split-localized orbitals can yield stronger configuration interaction convergence than natural orbitals (2003) (60)
- Covalent bonds are created by the drive of electron waves to lower their kinetic energy through expansion. (2014) (60)
- Accurate ab initio potential energy curve of F2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method. (2007) (59)
- An intersection seam between the ground state of ozone and an excited state of like symmetrya) (1990) (55)
- Concerted dihydrogen exchange between ethane and ethylene. SCF and FORS calculations of the barrier (1982) (55)
- Electron difference densities and chemical bonding (1985) (55)
- Representation of electronic structures in crystals in terms of highly localized quasiatomic minimal basis orbitals (2004) (55)
- Ligand Field Theory of Square-Planar Platinum(II) Complexes (1962) (53)
- Chemical deformation densities. 1. Principles and formulation of quantitative determination (1989) (52)
- Localized molecular orbitals: A bridge between chemical intuition and molecular quantum mechanics (1971) (52)
- Many‐Electron Wavefunctions Expanded in Spin‐Adapted Antisymmetrized Products, and Their Expectation Values (1972) (50)
- Unusual inorganic biradicals: a theoretical analysis. (2013) (50)
- Electron Correlation and Separated Pair Approximation in Diatomic Molecules. III. Imidogen (1970) (50)
- Correlation energy extrapolation by intrinsic scaling. I. Method and application to the neon atom. (2004) (50)
- New parallel optimal‐parameter fast multipole method (OPFMM) (2001) (48)
- Electronic structure analysis of the ground-state potential energy curve of Be(2). (2010) (47)
- Quantitative Correlations between Rotational and Vibrational Spectroscopic Constants in Diatomic Molecules (1968) (47)
- Molecule intrinsic minimal basis sets. II. Bonding analyses for Si4H6 and Si2 to Si10. (2004) (43)
- MCSCF Studies of Chemical Reactions: Natural Reaction Orbitals and Localized Reaction Orbitals (1976) (43)
- EXPECTATION VALUES OF MANY-FERMION SPIN EIGENSTATES. (1971) (43)
- VIOLATION OF THE WEAK NONCROSSING RULE BETWEEN TOTALLY SYMMETRIC CLOSED-SHELL STATES IN THE VALENCE-ISOELECTRONIC SERIES O3, S3, SO2, AND S2O (1997) (42)
- Accurate ab initio potential energy curve of F2. III. The vibration rotation spectrum. (2007) (42)
- Quadratic steepest descent on potential energy surfaces. II. Reaction path following without analytic Hessians (1993) (42)
- Two‐Center Coulomb Integrals between Atomic Orbitals (1966) (42)
- Intrinsic local constituents of molecular electronic wave functions. I. Exact representation of the density matrix in terms of chemically deformed and oriented atomic minimal basis set orbitals (2008) (42)
- Correlation energy extrapolation by intrinsic scaling. II. The water and the nitrogen molecule. (2004) (41)
- Heteropolar One‐Electron Bond (1971) (41)
- Chemical Binding in the Water Molecule1a (1964) (41)
- Even‐tempered atomic orbitals. IV. Atomic orbital bases with pseudoscaling capability for molecular calculations (1973) (39)
- Accurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C2 (2014) (39)
- Locating transition states by quadratic image gradient descent on potential energy surfaces (1994) (38)
- The intersection seam between the 11A′ and 21A′ states of ozone (1997) (38)
- Coulomb Integrals over Slater‐Type Atomic Orbitals (1968) (38)
- Energy Levels, Atom Populations, Bond Populations in the LCAO MO Model and in the FE MO Model. A Quantitative Analysis (1958) (38)
- Two‐Center Exchange Integrals between Slater‐Type Atomic Orbitals (1969) (37)
- New Aspects of the Bipolar Expansion and Molecular Multicenter Integrals (1968) (36)
- Why is the delocalization energy negative and why is it proportional to the number of .pi. electrons (1973) (36)
- Overlap Integrals over Slater‐Type Atomic Orbitals (1968) (36)
- Accurate ab initio potential energy curve of F2. II. Core-valence correlations, relativistic contributions, and long-range interactions. (2007) (35)
- Ab initio potential energy curve of F2. IV. Transition from the covalent to the van der Waals region: competition between multipolar and correlation forces. (2009) (35)
- Global potential energy surfaces for the lowest two 1A′ states of ozone (1997) (35)
- The Nature of the Chemical Bond, an Energetic View (1975) (34)
- Quantum Mechanics of Mobile Electrons in Conjugated Bond Systems. IV. Integral Formulas (1961) (34)
- Localized π-orbitals, pauling bond orders, and the origin of aromatic stability (1971) (33)
- Dimerization of carbene to ethylene (1978) (33)
- Theorem on the Mobile Bond Orders of Alternant Conjugated Systems (1958) (32)
- Strong shifts in diabatic nondynamic electron correlations cause conical intersection between low‐lying closed‐shell adiabatic singlets of like symmetry in ozone (1993) (32)
- Nonspherical atomic ground‐state densities and chemical deformation densities from x‐ray scattering (1990) (32)
- Ring Opening of Cyclopropylidenes to Allenes: Reactions with Bifurcating Transition Regions, Free Internal Motions, Steric Hindrances, and Long-Range Dipolar Interactions. (1986) (32)
- Deadwood in configuration spaces. II. Singles + doubles and singles + doubles + triples + quadruples spaces (2002) (32)
- Chemical deformation densities. 2. Small molecules (1989) (32)
- Intraatomic correlation correction in the FORS model (1985) (32)
- Seniority number description of potential energy surfaces: Symmetric dissociation of water, N2, C2, and Be2. (2015) (31)
- IMPLEMENTING THE SAAP FORMALISM. I. SERBER-TYPE SPIN EIGENFUNCTIONS BY DIRECT DIAGONALIZATION. (1972) (31)
- A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions. (2015) (31)
- The Virial Theorem and Covalent Bonding. (2018) (31)
- Efficient use of Jacobi rotations for orbital optimization and localization (1993) (30)
- Matrix Elements and Density Matrices for Many-Electron Spin Eigenstates Built from Orthonormal Orbitals (1972) (30)
- Overlap Integrals between Atomic Orbitals (1966) (29)
- Gradient fields of potential energy surfaces (1994) (29)
- The ring opening of cyclopropylidene to allene: key features of the accurate reaction surface (1991) (29)
- Correlation energy extrapolation by intrinsic scaling. V. Electronic energy, atomization energy, and enthalpy of formation of water. (2006) (28)
- Accurate ab initio potential energy curve of O2. I. Nonrelativistic full configuration interaction valence correlation by the correlation energy extrapolation by intrinsic scaling method. (2010) (28)
- Electron Correlation and Augmented Separated‐Pair Expansion (1968) (28)
- The dispersion interaction between quantum mechanics and effective fragment potential molecules. (2012) (27)
- Intrinsic Resolution of Molecular Electronic Wave Functions and Energies in Terms of Quasi-atoms and Their Interactions. (2017) (26)
- Chemical binding and electron correlation in diatomic molecules as described by the FORS model and the FORS-IACC model (1985) (26)
- A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of Urea. (2015) (26)
- Hybrid Integrals over Slater‐Type Atomic Orbitals (1968) (26)
- Analysis of bonding patterns in the valence isoelectronic series O(3), S(3), SO(2), and OS(2) in terms of oriented quasi-atomic molecular orbitals. (2010) (25)
- Electron pairs, localized orbitals and electron correlation (2002) (25)
- Accurate potential energy curve for B2. Ab initio elucidation of the experimentally elusive ground state rotation-vibration spectrum. (2012) (24)
- A Comprehensive Analysis in Terms of Molecule-Intrinsic Quasi-Atomic Orbitals. IV. Bond Breaking and Bond Forming along the Dissociative Reaction Path of Dioxetane. (2015) (23)
- Electron Correlation and Electron‐Pair Wavefunction for the Beryllium Atom (1965) (23)
- Correlation energy extrapolation by intrinsic scaling. III. Compact wave functions. (2004) (23)
- Electron Correlation and Augmented Separated‐Pair Expansion in Berylliumlike Atomic Systems (1968) (22)
- The range of electron correlation between localized molecular orbitals. A full configuration interaction analysis for the NCCN molecule. (2010) (22)
- Potential energy surfaces of carbon dioxide (1994) (22)
- Transferability of the slater-koster tight-binding scheme from an environment-dependent minimal-basis perspective (2005) (21)
- Hindered Rotation, Hellmann—Feynmann Theorem, and Localized Molecular Orbitals (1964) (21)
- Dispersion Interactions in QM/EFP. (2017) (21)
- Chemical Binding in Diatomic Hydride Molecules1a (1964) (21)
- Chemical Binding in Homonuclear Diatomic Molecules1 (1964) (20)
- 1 The Physical Origin of Covalent Bonding (2014) (20)
- Quantum Mechanics of Mobile Electrons in Conjugated Bond Systems. II. Augmented Tight‐Binding Formulation (1961) (19)
- Molecular one‐electron integrals over slater‐type atomic orbitals and irregular solid spherical harmonics (1972) (19)
- Intrinsic local constituents of molecular electronic wave functions. II. Electronic structure analyses in terms of intrinsic oriented quasi-atomic molecular orbitals for the molecules FOOH, H2BH2BH2, H2CO and the isomerization HNO → NOH (2007) (19)
- Correlation Energy Extrapolation by Many-Body Expansion. (2017) (18)
- Errata: A Study of Two‐Center Integrals Useful in Calculations on Molecular Structure. I, II (1954) (18)
- Localized charge distributions (1974) (17)
- Electron Densities, Deformation Densities, and Chemical Bonding (1989) (17)
- A MCSCF method for ground and excited states based on full optimizations of successive Jacobi rotations (2003) (16)
- Quadratic steepest descent on potential energy surfaces. III. Minima seeking along steepest descent lines (1993) (16)
- Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital Analyses. (2017) (15)
- Parametrization of an orthogonal matrix in terms of generalized eulerian angles (2009) (15)
- A local understanding of the quantum chemical geometric phase theorem in terms of diabatic states (1999) (14)
- Correlation energy and dispersion interaction in the ab initio potential energy curve of the neon dimer. (2008) (14)
- The ring opening of substituted cyclopropylidenes to substituted allenes: the effects of steric and long-range electrostatic interactions (1991) (14)
- A simple prediction of approximate transition states on potential energy surfaces (1994) (14)
- Nonorthogonal atomic self‐consistent field orbitals (1973) (14)
- Orbital transformations and configurational transformations of electronic wavefunctions (1999) (14)
- Even‐tempered atomic orbitals. VII. Theoretical equilibrium geometries and reaction energies for carbon suboxide and other molecules containing carbon, oxygen, and hydrogen (1974) (13)
- QUANTUM MECHANICS OF MOBILE ELECTRONS IN CONJUGATED BOND SYSTEMS. VI. THEORETICAL EVALUATION OF ENERGY CONTRIBUTIONS (1961) (12)
- Quantum Mechanics of Mobile Electrons in Conjugated Bond Systems. V. Empirical Determination of Integrals between Carbon Atomic Orbitals from Experimental Data on Benzene (1961) (12)
- Comments on the Convergence Properties Observed by H. J. Silverstone and K. G. Kay (1969) (12)
- The potential energy surface of the ground state of carbon dioxide (1990) (11)
- Relativistic ab Initio Accurate Atomic Minimal Basis Sets: Quantitative LUMOs and Oriented Quasi-Atomic Orbitals for the Elements Li-Xe. (2017) (10)
- Quasi-Atomic Bonding Analysis of Xe-Containing Compounds. (2018) (10)
- LOCALIZED CHARGE DISTRIBUTIONS PART 7, TRANSFERABLE LOCALIZED MOLECULAR ORBITALS FOR ACYCLIC HYDROCARBONS (1975) (10)
- Even-tempered representations of atomic self-consistent-field wavefunctions (1973) (10)
- Implementing the SAAP Formalism. II. Simultaneous Eigenfunctions of L2 and S2 by Direct Diagonalization (1972) (10)
- Three Millennia of Atoms and Molecules (2013) (10)
- Errata : Free‐Electron Network Model for Conjugated Systems. I, II, and IV (1954) (10)
- The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study. (2016) (9)
- Why is Si2H2 not linear? An intrinsic quasi-atomic bonding analysis. (2020) (9)
- Quadratic steepest descent on potential energy surfaces. IV. Adaptation to singular Hessians (1994) (8)
- WHY IS THE DELOCALIZATION ENERGY NEGATIVE AND WHY IS IT PROPORTIONAL TO THE NUMBER OF PI ELECTRONS (2002) (8)
- Comment on the Translation of Slater‐Type Atomic Orbitals (1971) (7)
- Two‐Center Hybrid Integrals between Slater‐Type Atomic Orbitals (1967) (7)
- Quasi-Atomic Bond Analyses in the Sixth Period: II. Bond Analyses of Cerium Oxides. (2019) (7)
- Expansion of r12 and r 12−1 in terms of analytical functions (1969) (7)
- Numerical analysis and evaluation of normalized repeated integrals of the error function and related functions (1971) (7)
- Oriented Nonspherical Atoms in Crystals Deduced from X-Ray Scattering Data (2001) (7)
- Perimetric scale-shape coordinates for triatomic molecules (1997) (7)
- Compact natural orbital expansions for the helium ground state (1969) (6)
- Autobiography of Klaus Ruedenberg (2010) (6)
- Generation of a full active configuration space basis in terms of symmetry- and spin-adapted antisymmetrized orbital products (1987) (6)
- Pictorial representation of three‐dimensional electron distributions through a perspective view of contour diagrams in a set of parallel planes (1985) (6)
- Localized Atomic and Molecular Orbitals. III (1966) (5)
- Scalable correlated electronic structure theory (2006) (5)
- LOCALIZED SELF-CONSISTENT FIELD ORBITALS IN ATOMS AND MOLECULES (1965) (4)
- An expansion for four-center integrals over Slater-type orbitals† (1972) (4)
- Novel pictorial approach to teaching MO concepts in polyatomic molecules (1977) (4)
- A quadrupolar expansion for r 12−1 (1972) (4)
- The Ring Opening of Cyclopropylidene to Allene. Global Features of the Reaction Surface (1991) (3)
- Quasi-Atomic Bond Analyses in the Sixth Period: I. Relativistic Accurate Atomic Minimal Basis Sets for the Elements Cesium to Radon. (2019) (3)
- Discussion on Conjugated Systems (1963) (3)
- The Ring Opening of Cyclopropylidene to Allene. Key Features of the Accurate Reaction Surface. (1991) (3)
- Multiple Bonding in Rhodium Monoboride. Quasi-atomic Analyses of the Ground and Low-Lying Excited States. (2021) (3)
- Boulder Conference on Molecular Quantum Mechanics (1960) (3)
- Erratum: Gradient extremals and steepest descent lines on potential energy surfaces [J. Chem. Phys. 98, 9707 (1993)] (1994) (3)
- On the Computation of log Z and arc tan Z (1956) (2)
- Atoms and interatomic bonding synergism inherent in molecular electronic wave functions. (2022) (2)
- Electron densities and pp-AO occupancies in p-bonded systems (1997) (2)
- The Ring Opening of Substituted Cyclopropylidenes to Substituted Allenes. The Effects of Steric and Long‐Range Electrostatic Interactions. (1991) (2)
- Description of Molecules in Terms of Localized Orbitals (1973) (2)
- Free Electron Model versus LCAO Model for Conjugated Systems (1953) (1)
- Tables of Quantum chemistry Integrals (1967) (1)
- Atoms and bonds in molecules as synergisms of interactions between electrons and nuclei. (2022) (1)
- Erratum: Comment on the Translation of Slater‐Type Atomic Orbitals (1972) (1)
- Economical description of electron correlation (2007) (1)
- CALCULATIONS ON ELECTRONIC SPECTRA OF CATACONDENSED AND PERICONDENSED AROMATIC HYDROCARBONS (1964) (0)
- Potential Energy Surfaces of Ozone. Part 1 (2010) (0)
- Deformed Minimal-Basis-Set Atomic Orbitals Intrinsic to ab-initio Wave Functions of Molecules (2003) (0)
- HOW TO TREAT ELECTRONIC INTERACTION WITHIN THE FRAMEWORK OF THE FREE-ELECTRON THEORY (1955) (0)
- Erratum: Coulomb Integrals over Slater‐Type Atomic Orbitals (1972) (0)
- Erratum: Two‐Center Exchange Integrals between Slater‐Type Atomic Orbitals (1972) (0)
- THE ORIGIN OF THE CHEMICAL BOND (1960) (0)
- Erratum: Overlap Integrals over Slater‐Type Atomic Orbitals (1972) (0)
- Erratum: Hybrid Integrals over Slater‐Type Atomic Orbitals (1972) (0)
- Les Applications de la Mecanique Ondulatoire, a L'Etude de la Structure des Molecules. (1955) (0)
- ANNUAL SUMMARY RESEARCH REPORT OF CHEMISTRY, ENGINEERING, METALLURGY, PHYSICS AND REACTOR DIVISIONS, JULY 1, 1964-JUNE 30, 1965 (1965) (0)
- In memoriam Hermann Hartmann, founder of TCA, on the occasion of his 100th birthday (2014) (0)
- QUANTITATIVE COMPARISON OF LCAO THEORY AND FE THEORY (1954) (0)
- Determination of orbitals for use in configuration interaction calculations (1978) (0)
- Chemical Applications of Group Theory. By F. A. Cotton (1964) (0)
- Electronic structure, molecular bonding and potential energy surfaces (1993) (0)
- Why does electron sharing lead to covalent bonding? A variational analysis (2007) (0)
- ACCURATE PREDICTION OF THE VIBRATION-ROTATION CONSTANTS OF DIATOMIC MOLECULES (1972) (0)
- THREE-DIMENSIONAL AND ONE-DIMENSIONAL FREE-ELECTRON MOLECULAR ORBITALS (1965) (0)
- THE NATURE OF THE CHEMICAL BOND ACCORDING TO A RIGOROUS ANALYSIS OF THE MOLECULAR ENERGY (1959) (0)
- ELECTRONIC SPECTRA OF AROMATIC HYDROCARBONS ON THE BASIS OF THE FREE-ELECTRON THEORY (1955) (0)
- Book review (1988) (0)
- Changing scene highlights III. [Iowa State University] (1979) (0)
- The Ring Opening of Cyclopropylidene to Allene and the Isomerization of Allene. Ab initio Interpretation of the Electronic Rearrangements in Terms of Quasi-Atomic Orbitals. (1991) (0)
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