Roald Hoffmann
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Nobel laureate organic and inorganic chemist and Holocaust child survivor
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Chemistry
Roald Hoffmann's Degrees
- Masters Chemistry Columbia University
- Bachelors Chemistry Columbia University
Why Is Roald Hoffmann Influential?
(Suggest an Edit or Addition)According to Wikipedia, Roald Hoffmann is a Polish-American theoretical chemist who won the 1981 Nobel Prize in Chemistry. He has also published plays and poetry. He is the Frank H. T. Rhodes Professor of Humane Letters, emeritus, at Cornell University, in Ithaca, New York.
Roald Hoffmann's Published Works
Published Works
- An Extended Hückel Theory. I. Hydrocarbons (1963) (3639)
- Conservation of orbital symmetry (1968) (2450)
- Interaction of orbitals through space and through bonds (1971) (1107)
- Orbital interactions in metal dimer complexes (1975) (1029)
- Building Bridges Between Inorganic and Organic Chemistry (Nobel Lecture) (1982) (961)
- Die Erhaltung der Orbitalsymmetrie (1969) (893)
- Counterintuitive Orbital Mixing in Semiempirical and ab Initio Molecular Orbital Calculations (1978) (815)
- Structure and chemistry of bis(cyclopentadienyl)-MLn complexes (1976) (802)
- Theory of Polyhedral Molecules. I. Physical Factorizations of the Secular Equation (1962) (715)
- The band structure of the tetracyanoplatinate chain (1978) (693)
- A Chemical and Theoretical Way to Look at Bonding on Surfaces. (1987) (607)
- Potential high-Tc superconducting lanthanum and yttrium hydrides at high pressure (2017) (527)
- Benzynes, dehydroconjugated molecules, and the interaction of orbitals separated by a number of intervening sigma bonds (1968) (517)
- What Do the Kohn−Sham Orbitals and Eigenvalues Mean? (1999) (501)
- Transition metal pentacoordination (1975) (486)
- How Chemistry and Physics Meet in the Solid State (1987) (434)
- Planar tetracoordinate carbon (1970) (395)
- Bonding capabilities of transition metal carbonyl fragments (1975) (393)
- Boron Hydrides: LCAO—MO and Resonance Studies (1962) (355)
- Trimethylene and the addition of methylene to ethylene (1968) (337)
- Copper(I)-copper(I) interactions. Bonding relationships in d10-d10 systems (1978) (336)
- Tetrahedral and other M2L6 transition metal dimers (1976) (330)
- The chemical imagination at work in very tight places. (2007) (318)
- CHAINS OF TRANS‐EDGE‐SHARING MOLYBDENUM OCTAHEDRA: METAL‐METAL BONDING IN EXTENDED SYSTEMS (1983) (318)
- Large-scale soft colloidal template synthesis of 1.4 nm thick CdSe nanosheets. (2009) (299)
- Comparative bonding study of conical fragments (1976) (293)
- Conjugated one and two dimensional polymers (1979) (270)
- Orbital Symmetries and endo-exo Relationships in Concerted Cycloaddition Reaction (福井謙一とフロンティア軌導理論) -- (参考論文) (1965) (267)
- Extended hückel theory—v : Cumulenes, polyenes, polyacetylenes and cn (1966) (264)
- CpM(CO)2(ligand) (Cp = cyclopentadienyl, M = metal) complexes (2002) (259)
- Predicting molecules--more realism, please! (2008) (256)
- A THEORETICAL STUDY OF CRYSTALLOCHROMY. QUANTUM INTERFERENCE EFFECTS IN THE SPECTRA OF PERYLENE PIGMENTS (1994) (253)
- Oxygen K near-edge fine structure: An electron-energy-loss investigation with comparisons to new theory for selected 3 d Transition-metal oxides (1982) (251)
- Symmetric vs. asymmetric linear M-X-M linkages in molecules, polymers, and extended networks. (1986) (246)
- Conformational preferences and rotational barriers in polyene-ML3 transition metal complexes (1977) (236)
- Making and breaking bonds in the solid state: the ThCr2Si2 structure (1985) (234)
- Cope rearrangement revisited (1971) (234)
- Extended Hückel Theory. III. Compounds of Boron and Nitrogen (1964) (233)
- Detailed orbital theory of substituent effects. Charge transfer, polarization, and the methyl group (1974) (232)
- How carbon monoxide bonds to metal surfaces (1985) (231)
- Reductive Elimination of d8-Organotransition Metal Complexes (1981) (230)
- Ethylene complexes. Bonding, rotational barriers, and conformational preferences (1979) (228)
- Theory of Polyhedral Molecules. III. Population Analyses and Reactivities for the Carboranes (1962) (223)
- A little bit of lithium does a lot for hydrogen (2009) (217)
- Molybdenum Chalcogenides: Clusters, Chains, and Extended Solids. The Approach to Bonding in Three Dimensions (1983) (215)
- Molecular orbital theory of pentacoordinate phosphorus (1972) (215)
- Octahedral vs. trigonal-prismatic coordination and clustering in transition-metal dichalcogenides (1984) (212)
- Dimerization and stacking in transition-metal bisdithiolenes and tetrathiolates (1985) (210)
- The electronic structure of methylenes (1968) (206)
- Homo Citans and Carbon Allotropes: For an Ethics of Citation (2016) (204)
- Extended Hückel Theory. IV. Carbonium Ions (1964) (203)
- Organometallic migration reactions (1978) (200)
- The same and not the same (1995) (199)
- Stabilizing a singlet methylene (1968) (199)
- d10-d10 Interactions: multinuclear copper(I) complexes (1988) (195)
- Triple-decker sandwiches (1976) (195)
- Transition-metal complexed olefins: how their reactivity toward a nucleophile relates to their electronic structure (1981) (192)
- The olefin insertion reaction (1978) (191)
- Reductive elimination and isomerization of organogold complexes. Theoretical studies of trialkylgold species as reactive intermediates (1976) (187)
- Extended Hückel Theory. II. σ Orbitals in the Azines (1964) (186)
- Symmetry, topology, and aromaticity (1971) (185)
- Strong conformational consequences of hyperconjugation (1972) (175)
- Valence orbitals of cyclobutane (1971) (174)
- Atomic and Ionic Radii of Elements 1-96. (2016) (173)
- Interaction of nonconjugated double bonds (1970) (164)
- Haptotropic rearrangements of polyene―MLn complexes. II: Bicyclic polyene―MCp, ―M(CO)3 systems (1983) (163)
- Perpendicular and parallel acetylene complexes (1982) (162)
- Structures and Potential Superconductivity in SiH~4 at High Pressure: En Route to "Metallic Hydrogen" (2006) (162)
- High pressure electrides: a predictive chemical and physical theory. (2014) (159)
- A Comparative Theoretical Study of the Hydrogen, Methyl, and Ethyl Chemisorption on the Pt(111) Surface (2000) (158)
- The low-lying electronic states of pentacene and their roles in singlet fission. (2014) (157)
- Superjacent orbital control. Interpretation of the anomeric effect (1973) (153)
- Bond-stretch isomerism and polytopal rearrangements in (CH)5+, (CH)5-, and (CH)4CO (1972) (151)
- Bonding in the trihalides (X3–), mixed trihalides (X2Y–) and hydrogen bihalides (X2H–). The connection between hypervalent, electron-rich three-center, donor–acceptor and strong hydrogen bonding‡ (1997) (148)
- Description of diatomic molecules using one electron configuration energies with two‐body interactions (1974) (147)
- Seven-coordination. A molecular orbital exploration of structure, stereochemistry, and reaction dynamics (1977) (146)
- Metallacyclopentanes and bisolefin complexes (1980) (143)
- BINUCLEAR AND POLYMERIC GOLD(I) COMPLEXES (1985) (141)
- Bonding and coupling of C1 fragments on metal surfaces (1988) (141)
- Effect of ligand asymmetry on the structure and reactivity of CpMLL'(allyl) (Cp = cyclopentadienyl, M = metal, L = ligand) and -(ethylene) complexes (1979) (139)
- Hydrogen Migration in Transition Metal Alkyne and Related Complexes (1985) (137)
- Solids and surfaces (1988) (135)
- QUALITATIVE DISCUSSION OF ALTERNATIVE COORDINATION MODES OF DIATOMIC LIGANDS IN TRANSITION METAL COMPLEXES (1977) (134)
- Platinum(0)-platinum(0) dimers. Bonding relationships in a d10-d10 system (1978) (133)
- Hypothetical metallic allotrope of carbon (1983) (132)
- Electronic structure and reactivity of strained tricyclic hydrocarbons (1972) (130)
- THE BARE AND ACETYLENE CHEMISORBED SI(001) SURFACE, AND THE MECHANISM OF ACETYLENE CHEMISORPTION (1995) (129)
- A molecular perspective on lithium-ammonia solutions. (2009) (129)
- The norcaradiene - cycloheptatriene equilibrium (1970) (126)
- Bent cis d0 MoO22+ vs. linear trans d0f0 UO22+: a significant role for nonvalence 6p orbitals in uranyl (1980) (124)
- Hexacarbonyl(ligand)dimetal complexes (1978) (122)
- Thallium(I)-thallium(I) and indium(I)-indium(I) interactions: from the molecular to the solid state (1990) (122)
- Benzene under high pressure: a story of molecular crystals transforming to saturated networks, with a possible intermediate metallic phase. (2011) (121)
- Do Diradicals Behave Like Radicals? (2019) (121)
- Brücken zwischen Anorganischer und Organischer Chemie (Nobel‐Vortrag) (2006) (121)
- Energy parameters in polypeptides. II. Semiempirical molecular orbital calculations for model peptides (1970) (121)
- Sulfur-Gold Orbital Interactions which Determine the Structure of Alkanethiolate/Au(111) Self-Assembled Monolayer Systems (2002) (120)
- Tri-tert-butylsilyl)imido complexes of titanium: benzene carbon-hydrogen activation and structure of [(tert-Bu3SiNH)Ti]2(.mu.-NSi-tert-Bu3)2 (1991) (118)
- Molecular orbital studies of dissociative chemisorption of first period diatomic molecules and ethylene on (100) W and Ni surfaces (1974) (118)
- Carbon monoxide activation by biscyclopentadienyl complexes of Group 4 metals and actinides: .eta.2-acyl complexes (1985) (118)
- The TiNiSi Family of Compounds: Structure and Bonding (1998) (117)
- Ockham's Razor and Chemistry * (1997) (117)
- Superdense carbon, C8: supercubane or analog of .gamma.-silicon? (1989) (117)
- IS CO A SPECIAL LIGAND IN ORGANOMETALLIC CHEMISTRY? THEORETICAL INVESTIGATION OF AB, FE(CO)4AB, AND FE(AB)5 (AB = N2, CO, BF, SIO) (1998) (117)
- Graphane sheets and crystals under pressure (2011) (116)
- One molecule, two atoms, three views, four bonds? (2013) (115)
- Electronic structure and torsional potentials in ground and excited states of biphenyl, fulvalene, and related compounds (1968) (115)
- Structure and bonding in boron carbide: The invincibility of imperfections (2007) (114)
- Bicapped Tetrahedral, Trigonal Prismatic, and Octahedral Alternatives in Main and Transition Group Six-Coordination (1976) (113)
- High-pressure electrides: the chemical nature of interstitial quasiatoms. (2015) (110)
- Piano-stool complexes of the CpML4 type (1982) (110)
- Orbital Symmetries and Orientational Effects in a Sigmatropic Reaction (福井謙一とフロンティア軌導理論) -- (参考論文) (1965) (110)
- Reconstructing a solid-solid phase transformation pathway in CdSe nanosheets with associated soft ligands (2010) (109)
- Site preferences and bond length differences in CaAl2Si2-type Zintl compounds (1986) (109)
- Real and Hypothetical Intermediate-Valence AgII /AgIII and AgII /AgI Fluoride Systems as Potential Superconductors. (2001) (108)
- The theoretical design of novel stabilized systems (1971) (108)
- Emergent reduction of electronic state dimensionality in dense ordered Li-Be alloys (2008) (107)
- A conversation on VB vs MO theory: a never-ending rivalry? (2003) (106)
- Electronegativity Seen as the Ground-State Average Valence Electron Binding Energy. (2018) (102)
- The electronic origin of geometrical deformations in cyclohexadienyl and cyclobutenyl transition metal complexes (1976) (101)
- Dioxygen: What Makes This Triplet Diradical Kinetically Persistent? (2017) (100)
- Potential surface for a nonconcerted reaction. Tetramethylene (1970) (99)
- The Four-Connected Net in the CeCu(2) Structure and Its Ternary Derivatives. Its Electronic and Structural Properties. (1996) (97)
- Mode of action of carbonic anhydrase (1989) (97)
- Bridged and unbridged M2L10 complexes (1980) (97)
- Squeezing all Elements in the Periodic Table: Electron Configuration and Electronegativity of the Atoms under Compression. (2019) (96)
- Non-least-motion potential surfaces. Dimerization of methylenes and nitroso compounds (1970) (95)
- From Widely Accepted Concepts in Coordination Chemistry to Inverted Ligand Fields. (2016) (94)
- Chemisorption of Carbon Monoxide on Three Metal Surfaces: Ni(111), Pd(111) and Pt(111. A Comparative Study (1991) (93)
- Planar tetracoordinate carbon in extended systems. (2004) (93)
- Seeking small molecules for singlet fission: a heteroatom substitution strategy. (2014) (92)
- Thiophene hydrodesulfurization on MoS2; Theoretical aspects (1988) (91)
- Square nets of main-group elements in solid-state materials (1987) (90)
- Metalloporphyrins with unusual geometries. 1. Mono-, di-, triatom-bridged porphyrin dimers (1981) (89)
- Unusual metal-carbon-hydrogen angles, carbon-hydrogen bond activation, and α-hydrogen abstraction in transition-metal carbene complexes (1980) (89)
- The Dependence of Conformational and Isomer Stability on the Number of Electrons in Extended π Systems (1966) (89)
- Structure-Bonding Relationships in the Laves Phases† (1992) (89)
- Cp2M2(CO)4 - quadruply bridging, doubly bridging, semibridging, or nonbridging? (1980) (88)
- A Chemical Approach to the Orbitals of Organic Polymers (1991) (88)
- Lead monoxide. Electronic structure and bonding (1984) (88)
- Evaluation of moments and their application in Hückel molecular orbital theory (1984) (85)
- High pressure ices (2011) (85)
- Small but strong lessons from chemistry for nanoscience. (2013) (85)
- The Interaction of Nonbonding Orbitals in Carbonyls (1970) (84)
- How N2 Might Be Activated by the FeMo‐Cofactor in Nitrogenase (1993) (84)
- 3,4-connected carbon nets: through-space and through-bond interactions in the solid state (1987) (82)
- Transition metal carbides. A comparison of bonding in extended and molecular interstitial carbides (1984) (82)
- Bonding in halocuprates (1992) (82)
- Hydrogen-hydrogen and carbon-hydrogen activation reactions at d0 metal centers (1986) (81)
- A Hypothetical Dense 3,4-Connected Carbon Net and Related B2C and CN2 Nets Built from 1,4-Cyclohexadienoid Units (1994) (81)
- Sulfuranes. Theoretical aspects of bonding, substituent site preferences, and geometrical distortions (1976) (80)
- Ground- and Excited-State Geometries of Benzophenone (1970) (79)
- Electronic properties of the silver-silver chloride cluster interface. (2002) (78)
- Origin of the Broken Conjugation in m-Phenylene Linked Conjugated Polymers (2001) (78)
- The Nowotny chimney ladder phases: whence the 14 electron rule? (2004) (77)
- Complementary local and extended views of bonding in the ThCr2Si2 and CaAl2Si2 structures (1988) (76)
- Theoretical Aspects of a Novel Mode of Hydrogen-Hydrogen Bonding (1995) (76)
- Triangular platinum and nickel clusters: the "tinker-toy" construction of chains with high nuclearity (1985) (76)
- Molecular orbital study of the addition of singlet methylene to butadiene (1974) (75)
- The role of orbital interactions in determining ferromagnetic coupling in organic molecular assemblies (1995) (75)
- The potassium promoter function in the oxidation of graphite: an experimental and theoretical study (1993) (75)
- Close relation between quantum interference in molecular conductance and diradical existence (2016) (74)
- Structural and theoretical evidence for participation of the second acetylene .pi. orbital in transition metal alkyne complexes (1982) (73)
- Secondary Bonding between Chalcogens or Pnicogens and Halogens (1998) (73)
- Binding of alkenes to the ligands in OsO2X2 (X = O and NR) and CpCo(NO)2. A frontier orbital study of the formation of intermediates in the transition-metal-catalyzed synthesis of diols, amino alcohols, and diamines (1986) (72)
- The many ways to have a quintuple bond. (2007) (72)
- Hydrogen bonding in pyridine (1968) (71)
- Frontier orbital control of molecular conductance and its switching. (2014) (70)
- Bond-Stretch Isomerism in Transition-Metal Complexes (1988) (69)
- The stabilization of centers with six valence electrons through electron-high three-center bonding (1968) (69)
- Linearly Polymerized Benzene Arrays As Intermediates, Tracing Pathways to Carbon Nanothreads. (2015) (68)
- Learning from molecules in distress. (2008) (68)
- Deformations from Octahedral Geometry in d4 Transition-Metal Complexes (1981) (68)
- A bonding quandary--or--a demonstration of the fact that scientists are not born with logic. (2009) (67)
- Hydrogen on the Fe(110) surface and near bulk bcc Fe vacancies A comparative bonding study (1999) (66)
- Theoretical aspects of the bonding in some three-membered rings containing sulfur (1973) (66)
- Higher order Peierls distortion of one-dimensional carbon skeletons (1983) (66)
- Activation of a coordinated olefin toward nucleophilic attack (1980) (66)
- Some hydrido-bridged transition-metal dimers and their unsupported analogs. Speculations on pentuple bonding and pentuple bridging (1979) (65)
- Elucidation of the initial stages of the oxidation of silicon (111) using scanning tunneling microscopy and spectroscopy (1990) (65)
- Transits across a Cyclopentadienyl: Organic and Organometallic Haptotropic Shifts (1978) (64)
- Iodine (I2) as a Janus-faced ligand in organometallics. (2013) (62)
- High Hydrides of Scandium under Pressure: Potential Superconductors (2018) (62)
- Mechanochemical Synthesis of Carbon Nanothread Single Crystals. (2017) (62)
- The Nowotny chimney ladder phases: following the c(pseudo) clue toward an explanation of the 14 electron rule. (2004) (62)
- The Effect of Pressure on Organic Reactions in Fluids-a New Theoretical Perspective. (2017) (61)
- Some geometrical and electronic features of the intermediate stages of olefin metathesis (1981) (61)
- Die Begegnung von Chemie und Physik im Festkorper (1987) (60)
- Alkyne Scission on a Trimetallic Framework: Experimental Evidence and Theoretical Analysis (1984) (60)
- The Many Guises of Aromaticity (2015) (60)
- QUALITATIVE THINKING IN THE AGE OF MODERN COMPUTATIONAL CHEMISTRY : OR WHAT LIONEL SALEM KNOWS (1998) (60)
- What might philosophy of science look like if chemists built it? (2007) (59)
- Six- and five-vertex organometallic clusters (1985) (59)
- POSSIBLE HARD MATERIALS BASED ON INTERPENETRATING DIAMOND-LIKE NETWORKS (1994) (58)
- Transitions between NiAs and MnP type phases: an electronically driven distortion of triangular (36) nets (1986) (58)
- Mirrors of Bonding in Metal Halide Perovskites. (2018) (57)
- Interpenetrating polar and nonpolar sublattices in intermetallics: the NaCd(2) structure. (2007) (57)
- Dinuclear reductive eliminations (1984) (57)
- Non-classical structures of organic compounds: unusual stereochemistry and hypercoordination (2002) (57)
- Conformational preferences of substituted cyclopentadienyl and heterocyclopentadienyl complexes (1978) (57)
- Carbon Nitride Nanothread Crystals Derived from Pyridine. (2018) (56)
- Electron-rich three-center bonding: role of s,p interactions across the p-block. (2002) (56)
- Dioxygen Cleavage and Methane Activation on Diiron Enzyme Models: A Theoretical Study (1997) (54)
- Application of photoelectron spectroscopy. 49. Orbital noninteraction in bridged cyclohexanes (1973) (54)
- Poly[n]prismanes: a family of stable cage structures with half-planar carbon centers. (2003) (53)
- Extended Hückel theory—vi : Excited states and photochemistry of diazirines and diazomethanes (1966) (53)
- High pressure stabilization and emergent forms of PbH4. (2011) (52)
- Transition State for the Hydrogen–Iodine and the Hydrogen Exchange Reactions (1968) (52)
- Surface chemistry of transition metal carbides: a theoretical analysis (1988) (52)
- A response to the critical comments on "One molecule, two atoms, three views, four bonds?". (2013) (52)
- Polyene-ML2 and -ML4 complexes. Conformational preferences and barriers of rotation (1979) (52)
- Theoretical study of the ground-state structures and properties of niobium hydrides under pressure (2013) (52)
- The stability of organogold compounds. Hydrolytic, thermal, and oxidative cleavages of dimethylaurate(I) and tetramethylaurate(III) (1977) (51)
- Donor-acceptor layer formation and lattice site preference in the solid: the CaBe2Ge2 structure (1986) (51)
- HOW SHOULD CHEMISTS THINK (1993) (51)
- Quantum interference in polyenes. (2014) (51)
- Electronic structure of M4(CO)12Hn and M4Cp4Hn complexes (1978) (51)
- Inorganic rings, intact and cleaved, between two metal fragments (1989) (51)
- Electronic and steric factors determining the asymmetric epoxidation of allylic alcohols by titanium-tartrate complexes (the Sharpless epoxidation) (1987) (50)
- Molecular Mechanism of Photosynthetic Oxygen Evolution. A Theoretical Approach (1992) (50)
- A molecular orbital analysis of the bonding capabilities of carbon disulfide and carbon dioxide toward transition-metal fragments (1984) (50)
- C2Hn fragments on metal surfaces (1985) (50)
- Direct calculation of optical rotatory strengths (1970) (50)
- The electronic structure of NbSe3 (1980) (50)
- A theoretical study of the initial stages of Si(111)-7×7 oxidation. I: The molecular precursor (1993) (49)
- Why a cyclopropyl group is good at stabilizing a cation but poor at transmitting substituent effects (1973) (49)
- From Wade-Mingos to Zintl-Klemm at 100 GPa: binary compounds of boron and lithium. (2012) (49)
- Freezing in resonance structures for better packing: XeF2 becomes (XeF+)(F-) at large compression. (2011) (49)
- Orbital Theory of Heterolytic Fragmentation and Remote Effects on Nitrogen Inversion Equilibria (1972) (48)
- Potential surface for the insertion of singlet methylene into a carbon-hydrogen bond (1971) (48)
- A fresh look at dense hydrogen under pressure. I. an introduction to the problem, and an index probing equalization of H-H distances. (2012) (48)
- A Class of Trinuclear Clusters with Carbonyl Bridging (1980) (47)
- Cycloheptatriene and fulvene Cr(CO)3 complexes (1978) (47)
- Theory of Polyhedral Molecules. II. A Crystal Field Model (1962) (47)
- Structural Diversity and Electron Confinement in Li4N: Potential for 0-D, 2-D, and 3-D Electrides. (2016) (46)
- An Unusual Electron Count and Electron-Deficient Multi-Center Bonding in One Class of Intermetallics: The BaAl4, CaAl2Zn2, CeMg2Si2 and FCC Al Structures (1986) (46)
- Quantum mechanical approach to the conformational analysis of macromolecules in ground and excited states (1969) (46)
- Evolving Structural Diversity and Metallicity in Compressed Lithium Azide (2013) (46)
- Bonding, proton transfer, and diradical stabilization in phosphonium ylides (1970) (46)
- Adsorption of CO on PtBi2 and PtBi surfaces (2005) (46)
- What Determines the Structures of the Group 15 Elements (1999) (45)
- Metal-ceramic adhesion: quantum mechanical modeling of transition metal-alumina interfaces (1993) (45)
- Quantum Interference, Graphs, Walks, and Polynomials. (2018) (44)
- Through bond interactions of non-bonding orbitals: The n,π* states of azanaphthalenes (1971) (44)
- Group 12 dihalides: structural predilections from gases to solids. (2009) (44)
- Intramolecular Isomerization and Transformations in Carboranes and Substituted Polyhedral Molecules (1963) (43)
- Direct and indirect band gap types in one-dimensional conjugated or stacked organic materials (1999) (43)
- Double Carbonylation of Actinide Bis(cyclopentadienyl) Complexes. Experimental and Theoretical Aspects (1986) (42)
- Hydride bridges between LnCp2 centers (1985) (42)
- Structure and Bonding in Cationic Cyclopentadienyliron Complexes Containing Thio-, Seleno-, and Telluroethers as Ligands' (1991) (42)
- CHARGE AND SPIN-DENSITY WAVES IN THE ELECTRONIC-STRUCTURE OF GRAPHITE - APPLICATION TO ANALYSIS OF STM IMAGES (1992) (41)
- Compounds Containing Copper-Sulfur Layers: Electronic Structure, Conductivity, and Stability. (1996) (40)
- Ternary Gold Hydrides: Routes to Stable and Potentially Superconducting Compounds. (2017) (40)
- Nickelacyclopentane complexes. A theoretical investigation (1981) (40)
- Surface Activation of Transition Metal Nanoparticles for Heterogeneous Catalysis: What We Can Learn from Molecular Dynamics (2018) (40)
- Connecting the chemical and physical viewpoints of what determines structure: from 1-D chains to γ-brasses. (2011) (40)
- Theoretical prescription for reductive coupling of carbonyl or isocyanide ligands (1983) (40)
- Theoretical Tracing of a Novel Route from Molecular Precursors through Polymers to Dense, Hard C3N4 Solids (1999) (40)
- Planar and pyramidal tetracoordinate carbon in organoboron compounds. (2005) (40)
- The RE M E Phases I. An Overview of Their Structural Variety (2003) (40)
- The RE M E Phases (2003) (40)
- Conjugation in the 3-connected net: the aluminum diboride and thorium disilicide structures and their transition-metal derivatives (1989) (40)
- Metalloporphyrins with unusual geometries. 2. Slipped and skewed bimetallic structures, carbene and oxo complexes, and insertions into metal-porphyrin bonds (1981) (39)
- Alkyl Shifts between Transition Metals and Coordinated Main Group Atoms (1984) (38)
- Electron-deficient bonding in rhomboid rings. (2004) (38)
- Fields of Vision (2000) (38)
- Total energy partitioning within a one-electron formalism: A Hamilton population study of surface–CO interaction in the c(2×2)-CO/ Ni(100) chemisorption system (1999) (38)
- Squeezing C-C bonds. (2005) (38)
- Molecular orbitals of the oxocarbons (CO)n, n = 2-6. Why does (CO)4 have a triplet ground state? (2012) (37)
- TII‐TII Interactions in the Molecular State—an MO Analysis (1989) (37)
- Potential surfaces for the addition of methylene and difluoromethylene to ethylene and isobutene (1972) (37)
- Bcc and Fcc transition metals and alloys: a central role for the Jahn-Teller effect in explaining their ideal and distorted structures. (2002) (37)
- .eta.2-Acyl complexes of group 4 metals and of actinides (1985) (37)
- Tetrahedral and square-planar one-dimensional chains: the interplay of crystal field and band width in MS2 compounds (1985) (37)
- Coarctate and Möbius: The Helical Orbitals of Allene and Other Cumulenes (2018) (37)
- Expanding the Frontiers of Higher-Order Cycloadditions. (2019) (36)
- Two‐Dimensional CdSe Nanosheets and their Interaction with Stabilizing Ligands (2013) (36)
- Polyisocyanides: electronic or steric reasons for their presumed helical structure? (1990) (36)
- Exponential Attenuation of Through-Bond Transmission in a Polyene: Theory and Potential Realizations. (2015) (35)
- Counterintuitive orbital mixing (1978) (35)
- Condensed astatine: monatomic and metallic. (2013) (35)
- The unusual and the expected in the Si/C phase diagram. (2013) (35)
- On coupling carbenes and carbynes (1982) (35)
- Might BF and BNR2 Be Alternatives to CO? A Theoretical Quest for New Ligands in Organometallic Chemistry (1998) (34)
- Why Buy That Theory? (2003) (34)
- A reaction path for halogen elimination from CX2Y2, and its dynamical implications (1981) (34)
- Potential Linear‐Chain Organic Ferromagnets (1995) (34)
- The graphite-to-diamond transformation (1984) (34)
- Darstellungen in der Chemie — die Sprache der Chemiker (1991) (34)
- Enhancing the conductivity of molecular electronic devices (2017) (34)
- How C-C Bonds Are Formed and How They Influence Structural Choices in Some Binary and Ternary Metal Carbides (1989) (34)
- S4(2-) rings, disulfides, and sulfides in transition-metal complexes: the subtle interplay of oxidation and structure. (2008) (33)
- Intermolecular interactions between hypervalent molecules: Ph2IX and XF3 (X=Cl, Br, I) dimers (1998) (33)
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- THE FORMATION OF TIN(IV)-MANGANESE CARBONYL CLUSTERS WITH OPEN AND CLOSED METAL-METAL SKELETON BY REACTION OF TIN(II) HALIDES WITH DECACARBONYLDIMANGANESE (1977) (0)
- YCoC: A Simple Organometallic Polymer in the Solid State with Strong Co‐C π Bonding. (1988) (0)
- Mechanochemical Synthesis of Carbon and Carbon Nitride Nanothread Single Crystals (2018) (0)
- Simple Adsorbates on Transition Metal Surfaces; A Chemical and Theoretical Approach (1992) (0)
- Living Joyfully with Complexity in Chemistry and Culture (2008) (0)
- Will we stop at nothing (2005) (0)
- Thermophiles in Kamchatka (2001) (0)
- Pressure Induced Metallization of Light Group IV Hydrides (2006) (0)
- The Electronic Structure of NbSea (1980) (0)
- A Friendship over 35 Years (2021) (0)
- Theoretical Studies of Some Metalloporphyrins of Unusual Structure (1982) (0)
- A Conversation with Robert C. Fay (2012) (0)
- Introduction to the Electronic Structure of Extended Systems (1992) (0)
- Theoretical Study of Transition-Metal Adhesion on Doped A 1203 (2001) (0)
- Piano-Stool Complexes of the CpML 4 Type Pave 1 (2001) (0)
- Electronic Properties of the SilverSilver Chloride Cluster Interface (2002) (0)
- JUST WHEN WE ARE SAFEST (2010) (0)
- Measurement : the foundation of chemistry ; Modeling the unseen (1990) (0)
- Structure and Chemistry of Bis ( cyclopentadienyltML , Complexes (2001) (0)
- ホフマンの化学の世界 = The World of chemistry with Roald Hoffmann (1993) (0)
- σ-Bond Cleavage in Coordinated Dioxygen: the Case of the μ-Peroxo Complex, ((THF)3Cl2V(III)-(O2- 2)-V(III)Cl2(THF)3) and Vanadyl Formation in Solution (1987) (0)
- Transition-Metal Borides with the Ta 3 B 4 Crystal Structure : Their Electronic and Bonding Properties 547 (2001) (0)
- ORBITAL NONINTERACTION IN BRIDGED CYCLOHEXANES (1973) (0)
- Emergent Reduction of Electronic State Dimensionality in Dense Ordered Li—Be Alloys. (2008) (0)
- Rearrangements in the multiverse. (2022) (0)
- MOLECULAR ORBITAL ANALYSIS OF THE BONDING CAPABILITIES OF CARBON DISULFIDE AND CARBON DIOXIDE TOWARD TRANSITION METAL FRAGMENTS (1984) (0)
- No . 49 ON THE FORMATION OF MALEIC ANHYDRIDE ON A VANADYL PYROPHOSPHATE SURFACE : A THEORETICAL STUDY OF THE MECHANISM 01 (0)
- Roald Hoffmann papers, 1964-1984. (1964) (0)
- Advisors and Supporters Angew. Chem. Int. Ed. 52/2015. (2015) (0)
- ART IN SCIENCE (1991) (0)
- ELEKTRONENSTRUKTUR UND REAKTIVITAET VON GESPANNTEN, TRICYCLISCHEN KOHLENWASSERSTOFFEN (1972) (0)
- BINDUNG, PROTONENUEBERTRAGUNG UND DIRADIKALSTABILISIERUNG IN PHOSPHONIUMYLIDEN (1970) (0)
- SOME BASIC CONCEPTS OF CHEMISTRY (2006) (0)
- Chemistry's Essential Tensions: Different Ways of Looking at a Science (2008) (0)
- POTENTIALENERGIEFLAECHE DER ADDITION VON DEHYDROBENZOL AN AETHYLEN (1972) (0)
- WECHSELWIRKUNG NICHTKONJUGIERTER DOPPELBINDUNGEN (1970) (0)
- STABILISIERUNG DER BRUECKENSTRUKTUREN VON AETHANEN (1972) (0)
- STABILISIERUNG DES PHENYL-KATIONS (1972) (0)
- BEEINFLUSSUNG DER BINDUNGSSTAERKEN IM AZIRIDIN UND OXIRAN DURCH PROTONIERUNG (1972) (0)
- EBENER VIERFACH KOORDINIERTER KOHLENSTOFF (1970) (0)
- Crystal structure of L -homocysteine ?-lyase at 1.8 (2002) (0)
- NEUUNTERSUCHTE COPE-UMLAGERUNG (1972) (0)
- A theoretical study of dioxygen cleavage on diiron enzyme models (1997) (0)
- ORBITALTHEORIE DER HETEROCYCLISCHEN FRAGMENTIERUNG (ZUM BEISPIEL GROB-FRAGMENTIERUNG VON PIPERIDIN) UND EFFEKTE ENTFERNTER GRUPPEN AUF N-INVERSIONSGLEICHGEWICHTE (1972) (0)
- Richard Kuhn, das Dritte Reich und die GDCh (2006) (0)
- Finite and Infinite Ribbons: From Platinum Alkyne Complexes to Extended Structures of the K2PtAs2 Type (2003) (0)
- WECHSELWIRKUNG VON SCHWEFELATOMEN MIT AETHYLEN (1970) (0)
- Molecular architecture ; Signals from within (1990) (0)
- EINE POTENTIALFLAECHE FUER EINE NICHTKONZENTRIERTE REAKTION, DAS TETRAMETHYLENDIRADIKAL (1971) (0)
- Letter from Roald Hoffmann to Joshua Lederberg (1965) (0)
- Titelbild: Breaking Down Barriers: The Liaison Between Sigmatropic Shifts, Electrocyclic Reactions, and Three‐Center Cations (Angew. Chem. 47/2003) (2003) (0)
- Ge-Ge Bonding in the High-Pressure Modification of Lithium Germanide: A Near-Zintl Phase (1990) (0)
- Metals and Actinides: q2-Acyl ComplexesL (2001) (0)
- NON-LEAST-MOTION-POTENTIALFLAECHEN, DIMERISIERUNG VON METHYLENEN UND NITROSOVERBINDUNGEN (1970) (0)
- Chemistry of Vibronic Coupling (2001) (0)
- Reflections on Symmetry in Chemistry… and Elsewhere. Von E. Heilbronner und J. D. Dunitz. Verlag Helvetica Chimica Acta. Basel/VCH Verlagsgeselschaft, Weinheim/VCH Publishers, New York. 2993. 154 S., geb. 58.00 DM ‐ ISBN 3‐906390‐01‐2/3‐527‐28488‐5/2‐56081‐254‐0 (1993) (0)
- DAS 9-BARBARALYL-KATION (1972) (0)
- SYMMETRIE, TOPOLOGIE UND AROMATIZITAET (1972) (0)
- Articles C 2 Hn Fragments on Metal Surfaces Jbr 6 (2001) (0)
- MOLEKUELORBITALTHEORIE VON FUENFFACH KOORDINIERTEM PHOSPHOR (1972) (0)
- Polyamidoimidonitride Clusters of Zirconium. - A Molecular Orbital Study (1996) (0)
- BINDUNGSDEHNUNGS-ISOMERIE UND POLYTOPE UMLAGERUNGEN BEI (CH8)5(+), (CH)5(-) UND (CH)4CO (1972) (0)
- Book Review: Faszination Chemie. 7000 Jahre Kulturgeschichte der Stoffe und Prozesse. By O. Krätz (1991) (0)
- POTENTIALFLAECHE DER INSERTION VON SINGULETT-METHYLEN IN EINE C-H-BINDUNG (1972) (0)
- DIREKTE BERECHNUNG DES OPTISCHEN DREHVERMOEGENS (1970) (0)
- Vom Verständnis der Natur: Jahrbuch Einstein-Forum 2000 (2001) (0)
- VALENZ-ORBITALE VON CYCLOBUTAN (1972) (0)
- Book Review: The Responsible Conduct of Research. By Doré Beach (1997) (0)
- Bent cis d/sup 0/ MoO/sub 2//sup 2 +/ vs linear trans d/sup 0/f/sup 0/ UO/sub 2//sup 2 +/: a significant role for nonvalence 6p orbitals in uranyl (1980) (0)
- Faszination Chemie. 7000 Jahre Kulturgeschichte der Stoffe und Prozesse. Von O. Krätz. Callwey, München 1990. 331 S., geb. DM 148.00. ‐ ISBN 3‐7667‐0984‐4 (1991) (0)
- C-H Bond Activation , and a-Hydrogen Abstraction in Transition-Metal Carbene Complexes (2001) (0)
- Electronic and Structural Properties of the Novel Chain Compound Ta4Te4Si. (1991) (0)
- ORBITAL‐WECHSELWIRKUNG BEI AMINO‐KETONEN (1973) (0)
- ROTATIONSBARRIERE BEZUEGLICH DER PHOSPHOR-STICKSTOFF-BINDUNG IN AMINOFLUORPHOSPHORANEN, BEDEUTUNG BEI UMLAGERUNGEN IN FUENFFACH KOORDINIERTEN VERBINDUNGEN (1972) (0)
- POTENTIALFLAECHEN DER ADDITION VON CH2 UND CF2 AN AETHYLEN UND ISOBUTEN (1972) (0)
- Organic and Biological Chemistry The Valence Orbitals of Cyclobutane (0)
- Chemische Kabinettstücke : spektakuläre Experimente und geistreiche Zitate (1996) (0)
- Bonding in the Two-Dimensional Cu-Ga Layer of a Ca2Cu2Ga Crystal (1990) (0)
- ORBITAL-WECHSELWIRKUNGEN DURCH DEN RAUM UND UEBER BINDUNGEN (1971) (0)
- STRUKTUREFFEKTE VON 3D-ORBITALEN IN ALKYLIDENPHOSPHORANEN (1971) (0)
- POTENTIALFLAECHE EINER NICHTLINEAREN, CHELETROPEN RK., DECARBONYLIERUNG VON CYCLOPROPANON (1971) (0)
- KRISTALLSTRUKTUR VON DIKALIUM‐CIS‐HEXACYANOBUTENDIID UND ELEKTRONENSTRUKTUR DES ANIONS (1972) (0)
- Structure and bonding in boron carbide : The invincibility of imperfections w (2007) (0)
- As of today, 30 Nobel Laureates have endorsed the attached January 19, 2016, H.R. Network's Statement to the Government of Turkey regarding the plight of hundreds of Turkish academic colleagues. (2016) (0)
- 1981年度ノ-ベルレクチャ---無機化学と有機化学のかけ橋 (1982) (0)
- Adhesion of Rh, Pd, and Pt to Alumina and NO Reactions on Resulting Surfaces: Model Calculations (1994) (0)
- Was die dinge sagen (2001) (0)
- Theoretical Chemistry (2004) (0)
- A Conversation with Dotsevi Y. Sogah (2012) (0)
- ELECTRONIC STRUCTURE AND BONDING IN BANI2P4 (1997) (0)
- BEDEUTUNG DER TORSION FUER DIE CHIRALITAET VON OLEFINEN IN DER TWIST‐FORM (1972) (0)
- Orbital Calculations for Model Peptidesltz (1969) (0)
- Predicted Novel Superconductivity in Compressed Hydrides (2018) (0)
- Deformations in Mixed-Valence Cu(I)-Cu(II) Polymers (1989) (0)
- Dimensionality and Metal‐Metal and Metal‐Oxygen Bonding in the NaNb3O6 Structure. (1989) (0)
- The Responsible Conduct of Research. von D. Beach. VCH Verlagsgesellschaft, Weinheim, 1996. 162 S., Broschur 48.00 DM. ‐ISBN 3‐527‐29333‐7 (1997) (0)
- Warwickites: Electronic Structure and Bonding. (1997) (0)
- Bonding in Nitrosylated Iron (1986) (0)
- Progress in linear optics, non-linear optics and surface alignment of liquid crystals (1990) (0)
- Roald Hoffmann Symposium Concert (2014) (0)
- Learning from Molecules in Distress (2008) (0)
- A POSSIBLE MECHANISM OF FORMATION OF POLYNUCLEAR MOLYBDENUM CLUSTERS (1985) (0)
- Woodward – Hoffmann Rules AClaim on the Development of the Frontier Orbital Explanation of Electrocyclic Reactions (2004) (0)
- Symmetric vs. Asymmetric Linear M - X - M Linkages in Molecules, Polymers, und Extended Networks (1986) (0)
- A matter of state ; The atom (1990) (0)
- Distortions in the Structure of Calcium Carbide: A Theoretical Investigation. (2010) (0)
- Waiting to be made (1991) (0)
- On the Existence of Binuclear ? r-Bonded Dinitrogen Complexes (0)
- H‐H and C‐H Activation Reactions at d0 Metal Centers (1986) (0)
- Transition-Metal Nitrides, Organic Polyenes, and Phosphazenes: A Structural and Orbital Analogy. (1987) (0)
- Polyboride Networks, Molybdenum Clusters, and Uranium Bonding. (1999) (0)
- A Novel Route to Metallacyclopropene (μ2-Vinyl) Complexes from Alkynes: Synthesis and X-Ray Crystal Structure of trans- [ReCl[=C(CH2Ph)CH2](Ph2PCH2CH2PPh2)2][BF4]. (1986) (0)
- MOLECULES WAITING TO BE MADE (1990) (0)
- Challenge and Play: the C, H World: Classics in Hydrocarbon Chemistry. Von H. Hopf. Wiley‐VCH, Weinheim, 2000. 547 S., geb., 148,‐ DM. ISBN 3‐52730‐216‐6; brosch., 98,‐ DM. ISBN 3‐527‐29606‐9 (2000) (0)
- Hypervalent Bonding in One, Two, and Three Dimensions: Extending the Zintl—Klemm Concept to Nonclassical Electron-Rich Networks (2000) (0)
- Computational Discovery at the Interface of Chemistry and Materials: 1D Carbon Nanothreads and 2D Polar Metals (2020) (0)
- CYCLOHEPTATRIENE AND FULVENE TRICARBONYLCHROMIUM COMPLEXES (1978) (0)
- One culture: creative modes common to the arts and sciences (1985) (0)
- Political chemistry: make a strong bond. Roald Hoffmann interviewed by Alison Abbott. (2006) (0)
- Cover Picture: A Quantum Mechanically Guided View of Mg44Rh7 (Chem. Eur. J. 28/2007) (2007) (0)
- Σ VS. Π BONDING IN ORGANOACTINIDES AND POSSIBILITIES OF COCOORDINATION TO ACTINIDES (1984) (0)
- Cover Picture: Breaking Down Barriers: The Liaison Between Sigmatropic Shifts, Electrocyclic Reactions, and Three-Center Cations (Angew. Chem. Int. Ed. 47/2003) (2003) (0)
- An Orbital Analysis of Hydrogen Pairing in Nonstoic hiometr ic Transition-Metal Hydrides 153 (2001) (0)
- Review of “Stereochemistry Workbook, 191 Problems and Solutions” by K.-H. Hellwich and C. D. Siebert (2009) (0)
- Quasi-two-dimensional electronic states in a dense three-dimensional Li-Be alloy (2008) (0)
- COMPLEXES WITH INTERACTIONS BETWEEN METALS AND ALIPHATIC GROUPS OF BORON COMPOUNDS. 1. SYNTHESIS AND REACTIVITY OF (η5-CYCLOPENTADIENYL)COBALT η5-1,3-DIBOROLENE COMPLEXES, A NOVEL TYPE OF SANDWICH COMPOUND WITH A PENTACOORDINATED CARB (1984) (0)
- Bond-Stretch Isomerism in Transition-Metal Complexes. (1988) (0)
- Bonding in the Two-Dimensional CuGa Layer of a Ca & Ga Crystal (0)
- The Electronic Structure of Ba7Ga4Sb9, a Compound Seemingly Probing the Limits of the Zintl Concept (1990) (0)
- A Conversation with Roald Hoffmann (2006) (0)
- Hydrogen Migration in Transition Metal Alkyne and Related Complexes. (1985) (0)
- Electronic Structure of a New Ternary Chalcogenide: NbNiTe5. (1989) (0)
- A Five-Coordinate Carbon Center and Zr to H , B , and C Bonding in Cp 2 Zr [ CH 2 ( BH { C 6 F 5 } 2 ) 2 ] (1997) (0)
- Cover Picture: Hydrogen Migration Over Organic Tapes: [1,5] Sigmatropic Shiftamers (Eur. J. Org. Chem. 2/2004) (2004) (0)
- Tempered orbital energies in SCF MO calculations and their relation to the ordinate in Mulliken-Walsh correlation diagrams and extended Hückel orbital energies (1978) (0)
- Mind and Memory: Explorations of Creativity in the Arts and Sciences (1996) (0)
- Commentary (1964) (0)
- Elucidation of the Initial Stages of the Oxidation of Si(111) Using Scanning Tunneling Microscopy and Spectroscopy. (1990) (0)
- A Comparative Study of the Chemisorption of Ethene on three Metal Surfaces : Ni ( ll l ) , Pd ( l 11 ) and Pt ( l 11 ) (2003) (0)
- Molecular Beauty II (1988) (0)
- Titelbild: Sich durchdringende polare und unpolare Untergitter in intermetallischen Phasen: die Struktur von NaCd2 (Angew. Chem. 12/2007) (2007) (0)
- Reply to Martinez-Canales et al.: The structure(s) of lithium at low temperatures (2017) (0)
- DI-μ-HYDRIDO-BIS(1,3-PROPANEBIS(DICYCLOHEXYLPHOSPHINE))DINICKEL(NI-NI) - THE BONDING IN A THREE-CENTER HYDROGEN-BRIDGED NICKEL-NICKEL SYSTEM (1978) (0)
- An Unusual Electron Count and Electron-Deficient Multi-Center Bonding in One Class of Intermetallics: The BaAl4, CaAl2Zn2, CeMg2Si2and FCC Al Structures (1986) (0)
- Hypothetical strain-free oligoradicals ( molecular orbital theory / strained molecules / correlation diagrams ) (0)
- Deformations from Octahedral Geometry in d 4 Transition-Metal Complexes Pave 1 Kub 6 Eek and (0)
- Generalized perturbational molecular orbital (PMO) theory*Dedicated to our friend, Mike Zerner. (2000) (0)
- The Thermodynamic Sinks of this World (2013) (0)
- Non-topochemical Solid State Polymerization of Benzene Monomer into Diamond Nanothread Single Crystals (2018) (0)
- A Conversation with Art Ruoff (2014) (0)
- The Xe-C12 Conundrum: van der Waals Complex or Linear Molecule? (1991) (0)
- Synthesis, structure, and magnetic properties of the quaternary oxysulfides Ln 5V3O7S6 (Ln = La, Ce) (2021) (0)
- Electron‐Deficient Bonding in Rhomboid Rings. (2004) (0)
- (TRI-TERT-BUTYLSILYL)IMIDO COMPLEXES OF TITANIUM - BENZENE C-H ACTIVATION AND STRUCTURE OF [(TERT-BU3SINH)TI]2(MU-NSI-TERT-BU3)2 (1991) (0)
- Ethics and science on stage (2007) (0)
- Tetrahedral and Square-Planar One-Dimensional Chains: The Interplay of Crystal Field and Bandwidth in MS, Compounds (M0 and band structure calculations carried out at the extended Hückel level). (1986) (0)
- WECHSELWIRKUNG NICHTBINDENDER ORBITALE BEI CARBONYLVERBINDUNGEN (EHT- UND CNDO/2-BERECHNUNGEN EINIGER DIONE UND TRIONE WIE GLYOXAL, BENZOCHINON ODER CYCLOPROPANTRION) (1971) (0)
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