Articles 2010 - 2019
The following articles were published between 2010 and 2019
Expanding the Frontiers of Higher-Order Cycloadditions, D. McLeod, M. K. Thøgersen, N. Inunnguaq Jessen, K. A. Jørgensen, C. Jamieson, X.-S. Xue, K. N. Houk, F. Liu, and R. Hoffmann, Accts. Sci. Res. 52, 3488-3501 (2019).
Do Diradicals Behave Like Radicals? T. Stuyver, B. Chen, T. Zeng, P. Geerlings, F. De Proft, and R. Hoffmann. Chem. Revs, 119, 11291-11351 (2019).
Squeezing All Elements in the Periodic Table: Electron Configuration and Electronegativity of the Atoms under Compression, M. Rahm, R. Cammi, N. W. Ashcroft, R. Hoffmann, J. Amer. Chem. Soc. 141, 10253-10271 (2019).
High-pressure lithium as an elemental topological semimetal, S. F. Elatresh, Z. Zhou, N. W. Ashcroft, S. A. Bonev, Ji Feng, and R. Hoffmann, Phys. Rev. Materials, 3, 044203 (2019).
Cross Conjugation in Polyenes and Related Hydrocarbons: What Can Be Learned from Valence Bond Theory about Single-Molecule Conductance? J. Gu, W. Wu, T. Stuyver, D. Danovich, R. Hoffmann, Y. Tsuji, S. Shaik, J. Amer. Chem. Soc. 141, 6030-6047 (2019).
Electronegativity Seen as the Ground-State Average Valence Electron Binding Energy, M. Rahm, T. Zeng, R. Hoffmann, J. Amer. Chem. Soc., 141, 342-351 (2019).
Carbon Permeation: the Prerequisite Elementary Step in Iron-Catalyzed Fischer-Tropsch Synthesis, R. Gao, X. Liu, Z. Cao, X.-W. Liu, K. Lu, D. Ma, Y. Yang, Y.-W. Li, R. Hoffmann, X.-D. Wen, Catalysis Letters, 149, 645-664 (2019).
Alkyl Isosteres, C.P. Priyakumari, R. Hoffmann, J. Amer. Chem. Soc., 140, 12844-12852 (2018).
Mirrors of Bonding in Perovskites, M. Goesten, R. Hoffmann, J. Amer. Chem. Soc., 140, 12996-13010 (2018).
Coarctate and Möbius – The Helical Orbitals of Allene and Other Cumulenes, M. H. Garner, R. Hoffmann, S. Rettrup, and G. C. Solomon, ACS Central Science (2018)
Quantum Interference, Graphs, Walks, and Polynomials, Y. Tsuji, E. Estrada, R. Movassagh, and R. Hoffmann, Chem. Revs. (2018)
Surface Activation of Transition Metal Nanoparticles for Heterogeneous Catalysis: What We Can Learn from Molecular Dynamics, X. Liu , X. Wen, and R. Hoffmann, ACS Catalysis, 8, 3365-3375 (2018).
Carbon Nitride Nanothread Crystals Derived from Pyridine, X. Li, T. Wang, P. Duan, M. Baldini, H.-T. Huang, B. Chen, S. J. Juhl, D. Koeplinger, V. H. Crespi, K. Schmidt-Rohr, R. Hoffmann, N. Alem, M. Guthrie, X. Zhang, and J. V. Badding, J. Am. Chem. Soc. 140, 4969-4972 (2018).
High Hydrides of Scandium under Pressure: Potential Superconductors, X. Ye, N. Zarifi, E. Zurek, R. Hoffmann, and N. W. Ashcroft, J. Phys. Chem. C, 122, 6298-6309 (2018).
Potential Semiconducting and Superconducting Metastable Si3C Structures under Pressure, G. Gao, X. Liang, N. W. Ashcroft, and R. Hoffmann, Chemistry of Materials, 30, 421–427 (2018).
All the Ways to Have Substituted Nanothreads, B. Chen, T. Wang, V. H. Crespi, X. Li, J. Badding, and R. Hoffmann, J. Chem. Theor. Comput. 14, 1131–1140 (2018).
Alkali Metal Trihalides: M+X3- Ion Pair or MX—X2 Complex, Z. Sun, K. B. Moore, J. G. Hill, K. A. Peterson, H. F. Schaefer, and R. Hoffmann, J. Phys. Chem. B 122, 3339 (2017).
Mechanochemical Synthesis of Carbon Nanothread Single Crystals, X. Li, M. Baldini, T. Wang, B. Chen, E. Xu, B. Vermilyea, V. Crespi, R. Hoffmann, J. Molaison, C. Tulk, M. Guthrie, S. Sinogeikin, J. Badding. J. Amer. Chem. Soc. 139, 16343–16349 (2017).
Donor-Acceptor Strategies for Stabilizing Planar Diplumbenes, P. C. Parambil and R. Hoffmann, Organometallics, 36, 4825–4833 (2017).
Stabilizing a Different Cyclooctatetraene Stereoisomer. L. Li, M. Lei, Y. Xie, H. F. Schaefer III, B. Chen, and R. Hoffmann, Proc. Natl. Acad. Sci. 114, 9803-9808 (2017).
The Effect of Pressure on Organic Reactions in Fluids— a New Theoretical Perspective, B. Chen, R. Hoffmann, and R. Cammi, Angew. Chem. Int. Ed. 56, 11126-11142 (2017).
Valence Bond Theory Reveals the Hidden Delocalized-Diradical Character of Polyenes. J. Gua, W. Wu, D. Danovich, R. Hoffmann, Y. Tsuji, and S. Shaik, J. Amer. Chem. Soc., 139, 9302-9316 (2017).
Ternary Gold Hydrides: Routes to Stable and Potentially Superconducting Compounds, M. Rahm, R. Hoffmann, and N. W. Ashcroft, J. Amer. Chem. Soc., 139, 8740-8751 (2017).
Dioxygen – What Makes this Triplet Diradical Kinetically Persistent? W. Thatcher Borden, R. Hoffmann, T. Stuyver, and B. Chen, J. Amer. Chem. Soc., 139, 9010-9018 (2017)
An Iodabenzene Story. A. M. Rawashdeh, C.P. Priyakumari, T. Zeng, and R. Hoffmann, J. Amer. Chem. Soc., 139, 7124-7129 (2017).
Potential High-Tc Superconducting Ianthanum and Yttrium Hydrides at High Pressure. H. Liu, I. I. Naumov, R. Hoffmann, N. W. Ashcroft, and R. J. Hemley. Proc. Natl. Acad. Sci. USA, 114, 6990-6995 (2017).
Evidence from Fermi Surface Analysis for the Low-Temperature Structure of Lithium. S. F. Elatresh, W. Cai, N. W. Ashcroft, R. Hoffmann, S. Deemyad, and S. A. Bonev, Proc. Natl. Acad. Sci. USA, 114, 5389-5394 (2017).
The Green’s Function for the Hückel (Tight) Binding Model. R. Movassagh, G. Strang, Y. Tsuji, and R. Hoffmann. J. Math. Phys., 58, 033505 (2017).
8-Coordinate Fluoride in a Silicate Double Ring. M.G. Goesten, R. Hoffmann, F.M. Bickelhaupt, and E.J.M. Hensen. Proc. Nat. Acad. Sci. 114, 828-833 (2017).
Enhancing the Conductivity of Molecular Electronic Devices. T. Stuyver, S. Fias Frank De Proft, P. Geerlings, Y. Tsuji, and R. Hoffmann. J. Chem. Phys. 146, 092310 (2017).
Quasimolecules in Compressed Lithium. M. Miao, R. Hoffmann, I. Naumov, and R. Hemley. Angew. Chem., Int. Ed. 56, 972-975 (2016).
Structural Diversity and Electron Confinement in Li4N: Potential for 0-D, 2-D, and 3-D Electrides. Y. Tsuji, P.L.V.K. Dasari, S.F. Elatresh, R. Hoffmann, N.W. Ashcroft. J. Am. Chem. Soc. 138, 14108-14120 (2016).
Semiconductive K2MSbS3(SH)H (M=Zn,Cd) Featuring One-Dimensional [M2Sb2S6(SH)2]4- Chains. X. Zhang, N. Yi, R. Hoffmann, C. Zheng, J. Lin and F. Huang. Inorg. Chem. 55, 9742-9747 (2016).
Atomic and Ionic Radii of Elements 1-96. M. Rahm, R. Hoffmann, N. W. Ashcroft, Chem. Eur. J. 22, 14625-14632 (2016).
From Widely Accepted Concepts to Inverting Ligand Fields. R. Hoffmann, S. Alvarez, C. Mealli, A. Falceto, T.J. Cahill, III, T. Zeng, and G. Menca. Chem. Rev., 116, 8173-8192 (2016).
Helical Oligoenes: Conformations, Bond Alternation, and Competing Through-Bond and Through-Space Transmission. Y. Tsuji and R. Hoffmann. Chem., Eur. J., 22, 4878-4888 (2016).
The Dimerization of H2NO. P. Xu and R. Hoffmann. J. Phys. Chem. A, 120, 1283-1296 (2016).
Distinguishing Bonds. M. Rahm and R. Hoffmann. J. Amer. Chem. Soc. 138, 3731-3744 (2016).
The Close Relation Between Quantum Interference in Molecular Conductance and Diradical Existence. Y. Tsuji, R. Hoffmann, M. Strange, and G. C. Solomon, Proc. Natl. Acad. Sci. USA 113, E 413-419 (2016).
AuO: Evolving from Dis- to Comproportionation, and Back Again. A. Hermann, M. Derzsi, W. Grochala, R. Hoffmann, Inorg. Chem. 55, 1278-1286 (2016).
Revisiting Ir(CO)3Cl. Y. Tsuji, R. Hoffmann, J. S. Miller. Polyhedron 103, 141-149 (2016).
Linearly Polymerized Benzene Arrays as Intermediates, Tracing Pathways to Carbon Nanothreads. B. Chen, R. Hoffmann, N. W. Ashcroft, J. Badding, E. Xu, V. Crespi. J. Amer. Chem. Soc. 137, 14373-14386 (2015).
Li-filled B-Substituted Carbon Clathrates. T. Zeng, R. Hoffmann, R. Nesper, N. W. Ashcroft, T. A. Strobel, and D. M. Proserpio, J. Amer. Chem. Soc. 137, 12639-12652 (2015).
Exponential Attenuation of Through-Bond Transmission in a Polyene: Theory and Potential Realizations. Y. Tsuji, R. Movassagh, S. Datta, R. Hoffmann, ACS Nano 9, 11109-11120 (2015).
Tuning the Ground State Symmetry of Acetylenyl Radicals. T. Zeng, D. Danovich, S. Shaik, N. Ananth, and R. Hoffmann. ACS Central Science 1, 270-278 (2015).
Towards an Experimental Quantum Chemistry: Exploring a New Energy Partitioning. M. Rahm and R. Hoffmann. J. Am. Chem. Soc. 137, 10282-10291 (2015).
Chemical Bonding in Hydrogen and Lithium under Pressure. I. Naumov, R. J. Hemley, R. Hoffmann and N. W. Ashcroft. J. Chem. Phys. 143, 064702 (2015).
Anomalous Orbital Admixture in Ammine Complexes. T. Zeng, K. M. Lancaster, N. Ananth, and R, Hoffmann. J. Organometal. Chem. 792, 6-12 (2015).
On Lattice Stability and the High Pressure Melting Mechanism of Dense Hydrogen up to 1.5 TPa. H.Y. Geng, R. Hoffmann, and Q. Yu. Phys. Rev. B 92, 104103 (2015).
Molecular CsF5 and CsF2+. A.Y. Rogachev, M.-S. Miao, G. Merino, and R. Hoffmann. Angew. Chem. Int. Ed. 54, 8275-8278 (2015).
High Pressure Electrides: The Chemical Nature of Interstitial Quasi-atoms. M.-S. Miao and Roald Hoffmann. J. Am. Chem. Soc. 137, 3631-3637 (2015).
Theoretical Study of Phase Separation of Scandium Hydrides under High Pressure. X. Ye, R. Hoffmann, and N. W. Ashcroft. J. Phys. Chem. C 119, 5614-5625 (2015).
Novel Si Networks in the CaSi Phase Diagram under Pressure. G. Gao, N. W. Ashcroft, M.-S. Miao, and R. Hoffmann. J. Phys. Chem. C 118, 25167-25175 (2014); DOI: 10.1021/jp507813y
Quantum Interference in Polyenes. Y. Tsuji, R. Hoffmann, R. Movassagh, and S. Datta. J. Chem. Phys. 141, 224311 (2014); DOI: 10.1063/1.4903043.
Tuning Spin-States of Carbynes and Silylynes: A Long Jump with One Leg. T. Zeng, H. Wang, Y. Lu, Y. Xie, H. Wang, H.F. Schaeffer III, N. Ananth, and R. Hoffmann. J. Am. Chem. Soc. 136, 13388-13398 (2014).
Seeking Small Molecules for Singlet Fission: A Heteroatom Substitution Strategy. T. Zeng, N. Ananth, and R. Hoffmann. J. Am. Chem. Soc. 136, 12638-12647 (2014).
Lithium Hydroxide, LiOH, at Elevated Densities. A. Herrmann, N. W. Ashcroft, and R. Hoffmann. J. Chem. Phys. 141, 024505 (2014).
High Pressure Electrides: A Predictive Chemical and Physical Theory. M.-S. Miao and R. Hoffmann. Accts. Chem. Res. 47, 1311-1317 (2014).
Solid Argon as a Possible Substrate for Quasi-freestanding Silicene. S. Sattar, R. Hoffmann, and U. Schwingenschlogl. New J. Phys. 16, 065001 (2014).
Hydrostatic High-Pressure Studies to 25 GPa on the Model Superconducting Pnictide La Ru2P2. N. Foroozani, J. Lim, J. Schilling, R. Fotovat, C. Zheng, and R. Hoffmann. J. of Physics: Conference Series 500, 032007 (2014).
The Low-Lying Electronic States of Pentacene and Their Roles in Singlet Fission. T. Zeng, R. Hoffmann, and N. Ananth. J. Am. Chem. Soc. 136, 5755-5764 (2014).
Frontier Orbital Control of Molecular Conductance and Its Switching. Y. Tsuji and R. Hoffmann. Angew. Chem., Int. Ed. 53, 1-6 (2014).
Silicon Monoxide at 1 atm and Elevated Pressures: Crystalline or Amorphous? K. AlKaabi, D. L. V. K. Prasad, P. Kroll, N. W. Ashcroft, and R. Hoffmann. J. Am. Chem. Soc. 136, 3410-3423 (2014).
Theoretical Study of the Ground-state Structures and Properties of Niobium Hydrides under Pressure. G. Gao, R. Hoffmann, N. W. Ashcroft, H. Liu, A. Bergara, and Y. Ma. Phys. Rev. B 88, 184104 (2013).
One Molecule, Two Atoms, Three Views, Four Bonds? S. Shaik, H. S. Rzepa, and R. Hoffmann. Angew. Chem., Int. Ed. 52, 3020-3033 (2013).
Evolving Structural Diversity and Metallicity in Compressed Lithium Azide. D.L.V.K. N.W. Ashcroft, and R. Hoffmann. J. Phys. Chem. C 117, 20838-20846 (2013).
Isotopic Differentiation and Sublattice Melting in Dense Dynamic Ice. A. Hermann, N. W. Ashcroft, and R. Hoffmann. Phys. Rev. B 88, 214113 (2013).
How to Make the σ0π2 Singlet the Ground State of Carbenes. B. Chen, A. Y. Rogachev, D. A. Hrovat, R. Hoffmann, and W. T. Borden. J. Am. Chem. Soc. 135, 13954-13964 (2013).
The Unusual and the Expected in the Si/C Phase Diagram. G. Gao, N. W. Ashcroft, and R. Hoffmann. J. Am. Chem. Soc. 135, 11651-11656 (2013).
Squaroglitter: A 3,4-connected Carbon Net. D. L. V. K. Prasad, M. J. Bucknum, and R. Hoffmann. J. Chem. Theor. Comput. 9, 3855-3859 (2013).
Condensed Astatine: Monoatomic and Metallic. A. Hermann, R. Hoffmann, and N.W. Ashcroft. Physical Review Letters 111, 116404 (2013).
The Close Relationship between the Crystal Structures of MO and MSO4 Compounds (M = Group 10, 11 or 12 Metal), and Predicted Structures for AuO and PTSO4. M. Derzsi, A. Hermann, R. Hoffmann, and W. Grochala. European Journal of Inorganic Chemistry 5094-5102 (2013).
Hypervalent Compounds as Ligands: I3-anion with Transition Metal Pentacarbonyls. A. Rogachev and R. Hoffmann. Inorganic Chemistry 52, 7161-7171 (2013).
Binary compounds of boron and beryllium: A rich structural arena with space for predictions. A. Hermann, N. W. Ashcroft, and R. Hoffmann. Chem.-Eur. J. 19, 4184–4197 (2013).
Iodine (I2) as a Janus-Faced Ligand in Organometallics. A. Y. Rogachev and R. Hoffmann. J. Am. Chem. Soc. 135, 3262 (2013).
Small but Strong Lessons from Chemistry for Nanoscience. R. Hoffmann. Angew. Chem. 52, 93 (2013).
Two-Dimensional CdSe Nanosheets and Their Interaction with Stabilizing Ligands. X.-D. Wen, R. Hoffmann, and N.W. Ashcroft. Adv. Mater. 25, 261-266 (2013).
From Wade-Mingos to Zintl-Klemm at 100Gpa: Binary Compounds of Boron and Lithium. A. Hermann, A. McSorley, N. W. Ashcroft, and R. Hoffmann. J. Am. Chem. Soc. 134, 18606 (2012).
LiB and its Boron-Deficient Variants under Pressure. A. Hermann, A. Suárez, I. G. Gurtubay, L.-M. Yang, A. Bergara, N. W. Ashcroft, and R. Hoffmann. Phys. Rev. B 86, 144110 (2012).
Lithium Amide (LiNH2) under Pressure. P. L. V. K. Dasari, N. W. Ashcroft, and R. Hoffmann. J. Phys. Chem. A 116, 10027-11036 (2012).
LiBeB: A Predicted Phase with Structural and Electronic Peculiarities. A. Hermann, B. L. Ivanov, N. W. Ashcroft, and R. Hoffmann. Phys. Rev. B 86, 014104 (2012).
Making Sense of Boron-Rich Binary Be--B Phases. A. Hermann, N. W. Ashcroft, and R. Hoffmann. Inorganic Chemistry 51, 9066-9075 (2012).
Stabilizing H3-: Or Are We Stabilizing a Proton? S.J. Grabowski and R. Hoffmann. Chem. Phys. Chem., 13, 2286-2288 (2012).
Ionic N-B-N and B-N-B Substituted Benzene Analogues: A Theoretical Analysis. K. AlKaabi, P.L.V.K. Dasari, and R. Hoffmann. J. Am. Chem. Soc.,134, 12252-12258 (2012).
Graphane Nanotubes. X.-D. Wen, T. Yang, R. Hoffmann, N.W. Ashcroft, R. L. Martin, S. P. Rudin, and J. Zhu. ACS Nano., 6, 7142-7150 (2012).
Molecular Orbitals of the Oxocarbons (CO)n, n = 2 – 6. Why Does (CO)4 Have a Triple Ground State? X. Bao, X. Zhou, C. F. Lovitt, A. Venkatraman, D. A. Hrovat, R. Gleiter, R. Hoffmann, and W. T. Borden. J. Am. Chem. Soc., 134, 10259-10270 (2012).
Jailbreaking Benzene Dimers, A. Yu. Rogachev, X.-D. Wen, and R. Hoffmann, J. Am. Chem. Soc., 134, 8062-8065 (2012).
High Pressure Ices. A. Hermann, N. W. Ashcroft, and R. Hoffmann, Proc. Natl. Acad. Sci.109, 745-750 (2012).
WHn under Pressure, P. Zaleski-Ejgierd, V. Labet, T. A. Strobel, R. Hoffmann, and N.W. Ashcroft, J. Phys.: Condens. Matter 24, 155701 (2012).
A Fresh Look at Dense Hydrogen under Pressure IV: Two Structural Models on the Road from Paired to Monatomic Hydrogen, Via a Possible Non-Crystalline Phase. V. Labet, R. Hoffmann, and N. W. Ashcroft. J. Chem. Phys. 136, 074504 (2012).
A Fresh Look at Dense Hydrogen under Pressure III: Two Competing Effects and the Resulting Intramolecular H-H Separation in Solid Hydrogen under Pressure. V. Labet, R. Hoffmann, and N. W. Ashcroft. J. Chem. Phys. 136, 074503 (2012).
A Fresh Look at Dense Hydrogen under Pressure II: Chemical and Physical Models Aiding Our Understanding of Evolving H-H Distances. V. Labet, R. Hoffmann, and N. W. Ashcroft. J. Chem. Phys. 136, 074502 (2012).
A Fresh Look at Dense Hydrogen under Pressure I: An Introduction to the Problem, and an Index Probing Equalization of H-H Distances. V. Labet, P. Gonzalez-Morelos, R. Hoffmann, and N. W. Ashcroft. J. Chem. Phys. 136, 074501 (2012).
BH3 under Pressure: Leaving the Molecular Diborane Motif. Y. Yao and R. Hoffmann. J. Am. Chem. Soc. 133, 21002-21009 (2011).
Hunting Dimers. A. Rogachev, P. Jerabek, S. Klein, G. Frenking, and R. Hoffmann. Theoretical Chemical Accounts 131(3), 1-11 (2012).
Molecular Models for WH6 under Pressure. V. Labet, R. Hoffmann, and N. W. Ashcroft. New J. Chemistry 35, 2349-2355 (2011).
Benzene under High Pressure: A Story of Molecular Crystals Transforming to Saturated Networks, with a Possible Intermediate Metallic Phase. X.-D. Wen, R. Hoffmann, and N.W. Ashcroft. J. Am. Chem. Soc. 133, 9023-9035 (2011).
Freezing in Resonance Structures for Better Packing: XeF2 Becomes (XeF+) (F-) at Large Compression. D. Kurzydlowski, P. Zaleski-Ejgierd, W. Grochala, and R. Hoffmann. Inorg. Chem. 50, 3832-3840 (2011).
Graphane Sheets and Crystals under Pressure. X.-D. Wen, L. Hand, V. Labet, T. Yang, R. Hoffmann, N. W. Ashcroft, A. R. Oganov and A. O. Lyakhov. Proc. Natl. Acad. Sci. 108, 6833-6837 (2011).
The Very Heavy and the Very Light: High Pressure Stabilization and Emergent Forms of PbH4. P. Zaleski-Ejgierd, R. Hoffmann, and N. W. Ashcroft. Phys. Rev. Lett. 107, D37002 (2011).
(Barely) Solid Li(NH3)4: The Electronics of an Expanded Metal. E. Zurek, X.-D. Wen, and R. Hoffmann. J. Am. Chem. Soc. 133, 3535-3547 (2011).
Connecting the Chemical and Physical Viewpoints of What Determines Structure: From 1-D Chains to γ-Brasses. R. F. Berger, P.L. Walters, S. Lee, and R. Hoffmann, Chem. Rev. 111, 4522-4545 (2011).
Segregation into Layers: A General Problem for Structural Instability under Pressure, Exemplified by SnH4. P. Gonzalez-Morelos, R. Hoffmann, and N. W. Ashcroft. Chem. Phys. Chem., 11, 3105-3112 (2010).
Reconstructing a Solid-Solid Phase Transformation Pathway in CdSe Nanosheets with Associate Soft Ligands. Z. Wang, X.-D. Wen, R. Hoffmann, J. S. Son, R. Li, C.-C. Fang, D.-M. Smilgies, and T. Hyeon, Proc. Natl. Acad. Sci., 107, 17119-17124 (2010).
Exploring Group 14 Structures: 1D to 2D to 3D. X.-D. Wen, T. J. Cahill, and R. Hoffmann, Chem. Eur. J. 16, 6555-6566 (2010).
Double-Diamond NaAl via Pressure: Understand Structure Through Jones-zone Activation, J. Feng, R. Hoffmann, and N. W. Ashcroft, J. Chem. Phys., 132, 114106 (2010).
Compressing the Most Hydrogen-Rich Inorganic Ion, G. Markopoulos, P. Kroll and R. Hoffmann, J. Am. Chem. Soc., 132, 748-755 (2010).
Playing the Quantum Chemical Slot Machine: An Exploration of ABX2 Compounds, X.-D. Wen, T. J. Cahill, N. M. Gerovac, M. J. Bucknum and R. Hoffmann, Inorg. Chem., 49, 249-260 (2010).