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Thomas Heine - Publications

Affiliations: 
Jacobs University Bremen, Bremen, Bremen, Germany 
Website:
http://ses.jacobs-university.de/ses/theine
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318 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Wöhner K, Wulf T, Vankova N, Heine T. Strong Binding of Noble Gases to [BX]: A Theoretical Study. The Journal of Physical Chemistry. A. 125: 4760-4765. PMID 34036781 DOI: 10.1021/acs.jpca.1c01909  0.68
2021 Wang M, Zhang Z, Zhong H, Huang X, Li W, Hambsch M, Zhang P, Wang Z, St Petkov P, Heine T, Mannsfeld SCB, Feng X, Dong R. Surface-Modified Phthalocyanine-Based Two-Dimensional Conjugated Metal-Organic Framework Films for Polarity-Selective Chemiresistive Sensing. Angewandte Chemie (International Ed. in English). PMID 34032341 DOI: 10.1002/anie.202104461  0.8
2021 Jing Y, Zhou Z, Geng W, Zhu X, Heine T. 2D Honeycomb-Kagome Polymer Tandem as Effective Metal-Free Photocatalysts for Water Splitting. Advanced Materials (Deerfield Beach, Fla.). e2008645. PMID 33942398 DOI: 10.1002/adma.202008645  0.48
2021 Kanj AB, Bürck J, Vankova N, Li C, Mutruc D, Chandresh A, Hecht S, Heine T, Heinke L. Chirality Remote Control in Nanoporous Materials by Circularly Polarized Light. Journal of the American Chemical Society. 143: 7059-7068. PMID 33915047 DOI: 10.1021/jacs.1c01693  0.68
2021 Liu K, Li J, Qi H, Hambsch M, Rawle J, Vázquez AR, Nia AS, Pashkin A, Schneider H, Polozij M, Heine T, Helm M, Mannsfeld SCB, Kaiser U, Dong R, et al. A Two-Dimensional Polyimide-Graphene Heterostructure with Ultra-fast Interlayer Charge Transfer. Angewandte Chemie (International Ed. in English). PMID 33835643 DOI: 10.1002/anie.202102984  0.6
2021 Ma F, Jiao Y, Wu W, Liu Y, Yang SA, Heine T. Half-Auxeticity and Anisotropic Transport in Pd Decorated Two-Dimensional Boron Sheets. Nano Letters. PMID 33656900 DOI: 10.1021/acs.nanolett.0c04154  0.68
2020 Wang M, Wang M, Lin HH, Ballabio M, Zhong H, Bonn M, Zhou S, Heine T, Cánovas E, Dong R, Feng X. High-Mobility Semiconducting Two-Dimensional Conjugated Covalent Organic Frameworks with -Type Doping. Journal of the American Chemical Society. PMID 33332109 DOI: 10.1021/jacs.0c10482  0.6
2020 Arcudia J, Kempt R, Cifuentes-Quintal ME, Heine T, Merino G. Blue Phosphorene Bilayer Is a Two-Dimensional Metal and an Unambiguous Classification Scheme for Buckled Hexagonal Bilayers. Physical Review Letters. 125: 196401. PMID 33216566 DOI: 10.1103/PhysRevLett.125.196401  0.76
2020 Bačić V, Heine T, Kuc A. Analytical approach to phonon calculations in the SCC-DFTB framework. The Journal of Chemical Physics. 153: 144109. PMID 33086809 DOI: 10.1063/5.0023666  0.76
2020 Qi H, Sahabudeen H, Liang B, Položij M, Addicoat MA, Gorelik TE, Hambsch M, Mundszinger M, Park S, Lotsch BV, Mannsfeld SCB, Zheng Z, Dong R, Heine T, Feng X, et al. Near-atomic-scale observation of grain boundaries in a layer-stacked two-dimensional polymer. Science Advances. 6: eabb5976. PMID 32851180 DOI: 10.1126/Sciadv.Abb5976  0.6
2020 An Y, Oliveira AF, Brumme T, Kuc A, Heine T. Stone-Wales Defects Cause High Proton Permeability and Isotope Selectivity of Single-Layer Graphene. Advanced Materials (Deerfield Beach, Fla.). e2002442. PMID 32743870 DOI: 10.1002/Adma.202002442  0.76
2020 Jing Y, Heine T. Making 2D topological polymers a reality. Nature Materials. PMID 32424370 DOI: 10.1038/S41563-020-0690-Z  0.52
2020 Ghosh S, Nakada A, Springer M, Kawaguchi T, Suzuki K, Kaji H, Baburin I, Kuc A, Heine T, Suzuki H, Abe R, Seki S. Identification of Prime Factors to Maximize the Photocatalytic Hydrogen Evolution of Covalent Organic Frameworks. Journal of the American Chemical Society. PMID 32352795 DOI: 10.1021/Jacs.0C02633  0.76
2020 Springer MA, Liu TJ, Kuc A, Heine T. Topological two-dimensional polymers. Chemical Society Reviews. PMID 32206766 DOI: 10.1039/C9Cs00893D  0.76
2020 Kempt R, Kuc AB, Heine T. Two-dimensional Noble-Metal Chalcogenides and Phosphochalcogenides. Angewandte Chemie (International Ed. in English). PMID 32065703 DOI: 10.1002/Anie.201914886  0.76
2020 Park S, Liao Z, Ibarlucea B, Qi H, Lin HH, Becker D, Melidonie J, Zhang T, Sahabudeen H, Baraban L, Baek CK, Zheng Z, Zschech E, Fery A, Heine T, et al. Two-Dimensional Boronate Ester Covalent Organic Framework Thin Films with Large Single Crystalline Domains for Neuromorphic Memory Device. Angewandte Chemie (International Ed. in English). PMID 32039541 DOI: 10.1002/Anie.201916595  0.64
2020 Dong R, Sahabudeen H, Qi H, Ballabio M, Položij M, Olthof S, Shivhare R, Jing Y, Park S, Liu K, Zhang T, Ma J, Rellinghaus B, Mannsfeld SCB, Bonn M, ... ... Heine T, et al. Highly Crystalline and Semiconducting Imine-Based Two-Dimensional Polymers Enabled by Interfacial Synthesis. Angewandte Chemie (International Ed. in English). PMID 31943664 DOI: 10.1002/Anie.201915217  0.6
2020 Suyetin M, Heine T. A memory nanodevice based on Zn-MOF-74: a molecular dynamics study Journal of Materials Chemistry C. 8: 1567-1570. DOI: 10.1039/C9Tc05915F  0.6
2020 Kempt R, Kuc A, Heine T. Zweidimensionale Edelmetallchalkogenide und ‐phosphochalkogenide Angewandte Chemie. 132: 9328-9341. DOI: 10.1002/Ange.201914886  0.76
2020 Kuc A, Springer MA, Batra K, Juarez‐Mosqueda R, Wöll C, Heine T. Proximity Effect in Crystalline Framework Materials: Stacking‐Induced Functionality in MOFs and COFs Advanced Functional Materials. 1908004. DOI: 10.1002/Adfm.201908004  0.8
2019 Servalli M, Celebi K, Payamyar P, Zheng L, Položij M, Lowe B, Kuc A, Schwarz T, Thorwarth K, Borgschulte A, Heine T, Zenobi R, Schlüter AD. Correction to Photochemical Creation of Covalent Organic 2D Monolayer Objects in Defined Shapes a Lithographic 2D Polymerization. Acs Nano. PMID 31584790 DOI: 10.1021/Acsnano.9B07250  0.76
2019 Wang M, Ballabio M, Wang M, Lin HH, Biswal BP, Han X, Paasch S, Brunner E, Liu P, Chen M, Bonn M, Heine T, Zhou S, Canovas E, Dong R, et al. Unveiling Electronic Properties in Metal-Phthalocyanine-based Pyrazine-linked Conjugated Two-Dimensional Covalent Organic Frameworks. Journal of the American Chemical Society. PMID 31557002 DOI: 10.1021/Jacs.9B07644  0.6
2019 Liu K, Qi H, Dong R, Shivhare R, Addicoat M, Zhang T, Sahabudeen H, Heine T, Mannsfeld S, Kaiser U, Zheng Z, Feng X. On-water surface synthesis of crystalline, few-layer two-dimensional polymers assisted by surfactant monolayers. Nature Chemistry. PMID 31548668 DOI: 10.1038/S41557-019-0327-5  0.76
2019 Zhang T, Qi H, Liao Z, Horev YD, Panes-Ruiz LA, Petkov PS, Zhang Z, Shivhare R, Zhang P, Liu K, Bezugly V, Liu S, Zheng Z, Mannsfeld S, Heine T, et al. Engineering crystalline quasi-two-dimensional polyaniline thin film with enhanced electrical and chemiresistive sensing performances. Nature Communications. 10: 4225. PMID 31548543 DOI: 10.1038/S41467-019-11921-3  0.6
2019 An Y, Kuc A, Petkov P, Lozada-Hidalgo M, Heine T. On the Chemistry and Diffusion of Hydrogen in the Interstitial Space of Layered Crystals h-BN, MoS , and Graphite. Small (Weinheim An Der Bergstrasse, Germany). e1901722. PMID 31489977 DOI: 10.1002/Smll.201901722  0.76
2019 Pan S, Barroso J, Jalife S, Heine T, Asmis KR, Merino G. Fluxional Boron Clusters: From Theory to Reality. Accounts of Chemical Research. PMID 31487150 DOI: 10.1021/Acs.Accounts.9B00336  0.64
2019 Jiang D, Wang P, Jiang Q, Chen X, Addicoat M, Huang N, Dalapati S, Heine T, Huo F. High Precision Size Recognition and Separation in Synthetic 1D Nanochannels. Angewandte Chemie (International Ed. in English). PMID 31415116 DOI: 10.1002/Anie.201909851  0.76
2019 Yang C, Dong R, Wang M, Petkov PS, Zhang Z, Wang M, Han P, Ballabio M, Bräuninger SA, Liao Z, Zhang J, Schwotzer F, Zschech E, Klauss HH, Cánovas E, ... ... Heine T, et al. A semiconducting layered metal-organic framework magnet. Nature Communications. 10: 3260. PMID 31332187 DOI: 10.1038/S41467-019-11267-W  0.6
2019 Wöll C, Haldar R, Batra K, Marschner S, Kuc A, Zahn S, Fischer R, Bräse S, Heine T. Bridging the green gap: MOF hetero-multilayers assembled from porphyrinic linkers identified using computational screening. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30970151 DOI: 10.1002/Chem.201901585  0.8
2019 Müller K, Vankova N, Schöttner L, Heine T, Heinke L. Dissolving uptake-hindering surface defects in metal-organic frameworks. Chemical Science. 10: 153-160. PMID 30713626 DOI: 10.1039/C8Sc03735C  0.68
2019 Petkov PS, Bon V, Hobday CL, Kuc AB, Melix P, Kaskel S, Düren T, Heine T. Conformational isomerism controls collective flexibility in metal-organic framework DUT-8(Ni). Physical Chemistry Chemical Physics : Pccp. 21: 674-680. PMID 30542683 DOI: 10.1039/C8Cp06600K  0.72
2018 Jing Y, Heine T. Two-dimensional Kagome Lattices Made of Hetero Triangulenes are Dirac Semimetals or Single-Band Semiconductors. Journal of the American Chemical Society. PMID 30499300 DOI: 10.1021/Jacs.8B09900  0.48
2018 Xu S, Wang G, Biswal BP, Addicoat M, Paasch S, Sheng W, Zhuang X, Brunner E, Heine T, Berger R, Feng X. A Nitrogen-Rich 2D sp² Carbon-Linked Conjugated Polymer Framework as a High-Performance Cathode for Lithium-ion Batteries. Angewandte Chemie (International Ed. in English). PMID 30461145 DOI: 10.1002/Anie.201812685  0.76
2018 Kempt R, Kuc A, Han JH, Cheon J, Heine T. 2D Crystals in Three Dimensions: Electronic Decoupling of Single-Layered Platelets in Colloidal Nanoparticles. Small (Weinheim An Der Bergstrasse, Germany). e1803910. PMID 30398000 DOI: 10.1002/Smll.201803910  0.92
2018 Servalli M, Celebi K, Payamyar P, Zheng L, Položij M, Lowe B, Kuc A, Schwarz T, Thorwarth K, Borgschulte A, Heine T, Zenobi R, Schlüter AD. Photochemical Creation of Covalent Organic 2D Monolayer Objects in Defined Shapes via a Lithographic 2D Polymerization. Acs Nano. PMID 30354049 DOI: 10.1021/Acsnano.8B05964  0.76
2018 Dong R, Han P, Arora H, Ballabio M, Karakus M, Zhang Z, Shekhar C, Adler P, Petkov PS, Erbe A, Mannsfeld SCB, Felser C, Heine T, Bonn M, Feng X, et al. High-mobility band-like charge transport in a semiconducting two-dimensional metal-organic framework. Nature Materials. PMID 30323335 DOI: 10.1038/S41563-018-0189-Z  0.6
2018 He S, Biedermann F, Vankova N, Zhechkov L, Heine T, Hoffman RE, De Simone A, Duignan TT, Nau WM. Cavitation energies can outperform dispersion interactions. Nature Chemistry. PMID 30297753 DOI: 10.1038/S41557-018-0146-0  0.88
2018 Usov PM, Leong CF, Chan B, Hayashi M, Kitagawa H, Sutton JJ, Gordon KC, Hod I, Farha OK, Hupp JT, Addicoat M, Kuc AB, Heine T, D'Alessandro DM. Probing charge transfer characteristics in a donor-acceptor metal-organic framework by Raman spectroelectrochemistry and pressure-dependence studies. Physical Chemistry Chemical Physics : Pccp. PMID 30283919 DOI: 10.1039/C8Cp04157A  0.76
2018 Wang Y, Li Y, Heine T. PtTe Monolayer: Two-dimensional Electrocatalyst with High Basal Plane Activity towards Oxygen Reduction Reaction. Journal of the American Chemical Society. PMID 30270617 DOI: 10.1021/Jacs.8B08682  0.72
2018 Wagner S, Yim C, McEvoy N, Kataria S, Yokaribas V, Kuc A, Pindl S, Fritzen CP, Heine T, Duesberg GS, Lemme MC. Highly sensitive electromechanical piezoresistive pressure sensors based on large-area layered PtSe2 films. Nano Letters. PMID 29768010 DOI: 10.1021/Acs.Nanolett.8B00928  0.76
2018 Banerjee R, Halder A, Karak S, Addicoat M, Bera S, Chakraborty A, H Kunjattu S, Pachfule P, Heine T. Ultra-stable Imine-based Covalent Organic Frameworks for Sulfuric acid Recovery: An Effect of Interlayer Hydrogen Bonding. Angewandte Chemie (International Ed. in English). PMID 29573097 DOI: 10.1002/Anie.201802220  0.76
2018 Yuan L, Chung TF, Kuc A, Wan Y, Xu Y, Chen YP, Heine T, Huang L. Photocarrier generation from interlayer charge-transfer transitions in WS2-graphene heterostructures. Science Advances. 4: e1700324. PMID 29423439 DOI: 10.1126/Sciadv.1700324  0.76
2018 Urban JM, Baranowski M, Kuc A, Kłopotowski Ł, Surrente A, Ma Y, Włodarczyk D, Suchocki A, Ovchinnikov D, Heine T, Maude DK, Kis A, Plochocka P. Non equilibrium anisotropic excitons in atomically thin ReS2 Arxiv: Mesoscale and Nanoscale Physics. 6: 15012. DOI: 10.1088/2053-1583/Aae9B9  0.76
2018 Silva JCM, Santos ECd, Oliveira Ad, Heine T, Abreu HAD, Duarte HA. Adsorption of water, sulfates and chloride on arsenopyrite surface Applied Surface Science. 434: 389-399. DOI: 10.1016/J.Apsusc.2017.10.161  0.8
2017 Coupry DE, Addicoat MA, Heine T. Explicit treatment of hydrogen bonds in the universal force field: Validation and application for metal-organic frameworks, hydrates, and host-guest complexes. The Journal of Chemical Physics. 147: 161705. PMID 29096468 DOI: 10.1063/1.4985196  0.56
2017 Gong LF, Li W, Osorio E, Wu XM, Heine T, Liu L. The effects of halogen elements on the opening of an icosahedral B12 framework. The Journal of Chemical Physics. 147: 144302. PMID 29031257 DOI: 10.1063/1.4998948  0.68
2017 Ma Y, Kuc A, Heine T. Single-Layer Tl2O: A Metal-Shrouded 2D Semiconductor with High Electronic Mobility. Journal of the American Chemical Society. PMID 28820262 DOI: 10.1021/Jacs.7B06296  0.76
2017 Jin E, Asada M, Xu Q, Dalapati S, Addicoat MA, Brady MA, Xu H, Nakamura T, Heine T, Chen Q, Jiang D. Two-dimensional sp(2) carbon-conjugated covalent organic frameworks. Science (New York, N.Y.). 357: 673-676. PMID 28818940 DOI: 10.1126/Science.Aan0202  0.56
2017 Jing Y, Ma Y, Wang Y, Li Y, Heine T. Ultrathin layers of PdPX (X= S, Se): Two Dimensional Semiconductors for Photocatalytic Water Splitting. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28787095 DOI: 10.1002/Chem.201703683  0.76
2017 Surrente A, Dumcenco D, Yang Z, Kuc A, Jing Y, Heine T, Kung YC, Maude DK, Kis A, Plochocka P. Defect healing and charge transfer mediated valley polarization in MoS2/MoSe2/MoS2 trilayer van der Waals heterostructures. Nano Letters. PMID 28603999 DOI: 10.1021/Acs.Nanolett.7B00904  0.76
2017 Rüger R, van Lenthe E, Lu Y, Frenzel J, Heine T, Visscher L. Correction to Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding. Journal of Chemical Theory and Computation. PMID 28594554 DOI: 10.1021/Acs.Jctc.7B00564  0.72
2017 Ma Y, Kuc A, Jing Y, Philipsen P, Heine T. Two-Dimensional Haeckelite NbS2 : A Diamagnetic High-Mobility Semiconductor with Nb(4+) Ions. Angewandte Chemie (International Ed. in English). PMID 28570756 DOI: 10.1002/Anie.201702450  0.76
2017 Kou L, Ma Y, Sun Z, Heine T, Chen C. Two Dimensional Topological Insulators: Progress and Prospects. The Journal of Physical Chemistry Letters. PMID 28394616 DOI: 10.1021/Acs.Jpclett.7B00222  0.52
2017 Huang N, Wang P, Addicoat MA, Heine T, Jiang D. Ionic Covalent Organic Frameworks: Design of a Charged Interface Aligned on 1D Channel Walls and Its Unusual Electrostatic Functions. Angewandte Chemie (International Ed. in English). PMID 28370738 DOI: 10.1002/Anie.201611542  0.56
2017 Jing Y, Ma Y, Li Y, Heine T. GeP3: A small indirect band gap 2D crystal with high carrier mobility and strong interlayer quantum confinement. Nano Letters. PMID 28125237 DOI: 10.1021/Acs.Nanolett.6B05143  0.52
2017 Silva JCdM, Santos ECD, Heine T, Abreu HAd, Duarte HA. Oxidation Mechanism of Arsenopyrite in the Presence of Water Journal of Physical Chemistry C. 121: 26887-26894. DOI: 10.1021/Acs.Jpcc.7B09706  0.8
2017 Ma Y, Kuc A, Jing Y, Philipsen P, Heine T. Zweidimensionales Haeckelit‐NbS2 – ein diamagnetischer Halbleiter mit Nb4+‐Ionen und hoher Ladungsträgermobilität Angewandte Chemie. 129: 10348-10352. DOI: 10.1002/Ange.201702450  0.76
2017 Kuc A, Cusati T, Dib E, Oliveira AF, Fortunelli A, Iannaccone G, Heine T, Fiori G. High‐Performance 2D p‐Type Transistors Based on GaSe Layers: An Ab Initio Study Advanced Electronic Materials. 3: 1600399. DOI: 10.1002/Aelm.201600399  0.76
2016 Jalife S, Liu L, Pan S, Cabellos JL, Osorio E, Lu C, Heine T, Donald KJ, Merino G. Dynamical behavior of boron clusters. Nanoscale. PMID 27714235 DOI: 10.1039/C6Nr06383G  0.92
2016 Liu L, Osorio E, Heine T. Understanding the central location of a hexagonal hole in a B36 cluster. Chemistry, An Asian Journal. PMID 27648931 DOI: 10.1002/Asia.201601106  0.68
2016 Friedländer S, Liu J, Addicoat M, Petkov P, Vankova N, Rüger R, Kuc A, Guo W, Zhou W, Lukose B, Wang Z, Weidler PG, Pöppl A, Ziese M, Heine T, et al. Linear Chains of Magnetic Ions Stacked with Variable Distance: Ferromagnetic Ordering with a Curie Temperature above 20 K. Angewandte Chemie (International Ed. in English). PMID 27599895 DOI: 10.1002/Anie.201606016  0.92
2016 Coupry DE, Addicoat MA, Heine T. An Extension of the Universal Force Field for Metal-Organic Frameworks. Journal of Chemical Theory and Computation. PMID 27580382 DOI: 10.1021/acs.jctc.6b00664  0.56
2016 Wächtler E, Gericke R, Brendler E, Gerke B, Langer T, Pöttgen R, Zhechkov L, Heine T, Wagler J. Group 10-group 14 metal complexes [E-TM](IV): the role of the group 14 site as an L, X and Z-type ligand. Dalton Transactions (Cambridge, England : 2003). PMID 27534826 DOI: 10.1039/C6Dt01621A  0.88
2016 Huang N, Zhai L, Coupry DE, Addicoat MA, Okushita K, Nishimura K, Heine T, Jiang D. Multiple-component covalent organic frameworks. Nature Communications. 7: 12325. PMID 27460607 DOI: 10.1038/Ncomms12325  0.92
2016 Lin ZG, Fan LY, Kondinski A, Vankova N, Heine T, Chen BK, Haider A, Wang B, Kortz U, Hu CW. Chiral Dodecanuclear Palladium(II) Thio Cluster: Synthesis, Structure, and Formation Mechanism Explored by ESI-MS and DFT Calculations. Inorganic Chemistry. PMID 27454534 DOI: 10.1021/Acs.Inorgchem.6B01005  0.92
2016 Liu L, Osorio E, Heine T. The importance of dynamics studies on the design of sandwich structures: a CrB24 case. Physical Chemistry Chemical Physics : Pccp. PMID 27334404 DOI: 10.1039/C6Cp02445A  0.92
2016 Dalapati S, Jin E, Addicoat M, Heine T, Jiang D. Highly Emissive Covalent Organic Frameworks. Journal of the American Chemical Society. PMID 27108740 DOI: 10.1021/Jacs.6B02700  0.92
2016 Kondinski A, Heine T, Monakhov KY. Rotational Isomerism, Electronic Structures, and Basicity Properties of "Fully-Reduced" V14-type Heteropolyoxovanadates. Inorganic Chemistry. PMID 27015599 DOI: 10.1021/Acs.Inorgchem.5B02636  0.6
2016 Coupry DE, Butson J, Petkov PS, Saunders M, O'Donnell K, Kim H, Buckley C, Addicoat M, Heine T, Szilágyi PÁ. Controlling embedment and surface chemistry of nanoclusters in metal-organic frameworks. Chemical Communications (Cambridge, England). PMID 26996770 DOI: 10.1039/C6Cc00659K  0.92
2016 Halder A, Kandambeth S, Biswal BP, Kaur G, Roy NC, Addicoat M, Salunke JK, Banerjee S, Vanka K, Heine T, Verma S, Banerjee R. Decoding the Morphological Diversity in Two Dimensional Crystalline Porous Polymers by Core Planarity Modulation. Angewandte Chemie (International Ed. in English). PMID 26953562 DOI: 10.1002/Anie.201600087  0.92
2016 Lin Z, Izarova NV, Kondinski A, Xing X, Haider A, Fan L, Vankova N, Heine T, Keita B, Cao J, Hu C, Kortz U. Platinum-Containing Polyoxometalates: syn- and anti-[Pt(II) 2 (α-PW11 O39 )2 ](10-) and Formation of the Metal-Metal-Bonded di-Pt(III) Derivatives. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26938929 DOI: 10.1002/Chem.201600555  0.92
2016 Deng Q, Heine T, Irle S, Popov AA. Self-assembly of endohedral metallofullerenes: a decisive role of cooling gas and metal-carbon bonding. Nanoscale. PMID 26815243 DOI: 10.1039/C5Nr08645K  0.92
2016 Sengupta A, Audiffred M, Heine T, Niehaus TA. Stacking dependence of carrier transport properties in multilayered black phosphorous. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 28: 075001. PMID 26809017 DOI: 10.1088/0953-8984/28/7/075001  0.92
2016 Island JO, Kuc A, Diependaal EH, Bratschitsch R, van der Zant HS, Heine T, Castellanos-Gomez A. Precise and reversible band gap tuning in single-layer MoSe2 by uniaxial strain. Nanoscale. PMID 26786051 DOI: 10.1039/C5Nr08219F  0.92
2016 Juarez-Mosqueda R, Ma Y, Heine T. Prediction of topological phase transition in X2-SiGe monolayers. Physical Chemistry Chemical Physics : Pccp. PMID 26758453 DOI: 10.1039/C5Cp06527E  0.52
2016 Izarova NV, Lin Z, Yang P, Kondinski A, Vankova N, Heine T, Kortz U. The polyoxo-22-palladate(ii), [Na2PdO12(As(V)O4)15(As(V)O3OH)](25-) . Dalton Transactions (Cambridge, England : 2003). PMID 26758379 DOI: 10.1039/C5Dt04526F  0.92
2016 Liu L, Vankova N, Heine T. A kinetic study on the reduction of CO2 by frustrated Lewis pairs: from understanding to rational design. Physical Chemistry Chemical Physics : Pccp. PMID 26751729 DOI: 10.1039/C5Cp06925D  0.92
2016 Ye R, Nie X, Wong CF, Gong X, Wang YA, Heine T, Zhou B. Variable van der Waals radii derived from a hybrid Gaussian charge distribution model for continuum-solvent electrostatic calculations Zeitschrift Fur Physikalische Chemie. 230: 681-701. DOI: 10.1515/Zpch-2015-0746  0.92
2016 Ghorbani-Asl M, Bristowe PD, Koziol K, Heine T, Kuc A. Effect of compression on the electronic, optical and transport properties of MoS2/graphene-based junctions 2d Materials. 3. DOI: 10.1088/2053-1583/3/2/025018  0.92
2016 Ye L, Liu J, Gao Y, Gong C, Addicoat M, Heine T, Wöll C, Sun L. Highly oriented MOF thin film-based electrocatalytic device for the reduction of CO2 to CO exhibiting high faradaic efficiency Journal of Materials Chemistry. 4: 15320-15326. DOI: 10.1039/C6Ta04801C  0.8
2016 Friedländer S, Petkov PS, Bolling F, Kultaeva A, Böhlmann W, Ovchar O, Belous AG, Heine T, Pöppl A. Continuous-Wave Single-Crystal Electron Paramagnetic Resonance of Adsorption of Gases to Cupric Ions in the Zn(II)-Doped Porous Coordination Polymer Cu2.965Zn0.035(btc)2 Journal of Physical Chemistry C. 120: 27399-27411. DOI: 10.1021/Acs.Jpcc.6B09456  0.4
2016 Chandra S, Kundu T, Dey K, Addicoat M, Heine T, Banerjee R. Interplaying Intrinsic and Extrinsic Proton Conductivities in Covalent Organic Frameworks Chemistry of Materials. 28: 1489-1494. DOI: 10.1021/Acs.Chemmater.5B04947  0.92
2016 Kang Z, Peng Y, Qian Y, Yuan D, Addicoat MA, Heine T, Hu Z, Tee L, Guo Z, Zhao D. Mixed Matrix Membranes (MMMs) Comprising Exfoliated 2D Covalent Organic Frameworks (COFs) for Efficient CO2 Separation Chemistry of Materials. 28: 1277-1285. DOI: 10.1021/Acs.Chemmater.5B02902  0.92
2016 Ye R, Nie X, Zhou Y, Wong CF, Gong X, Jiang W, Tang W, Wang YA, Heine T, Zhou B. Exploring host-guest complexation mechanisms by a molecular dynamics/quantum mechanics/continuum solvent model approach Chemical Physics Letters. 648: 170-177. DOI: 10.1016/J.Cplett.2016.02.006  0.92
2016 Friedländer S, Liu J, Addicoat M, Petkov P, Vankova N, Rüger R, Kuc A, Guo W, Zhou W, Lukose B, Wang Z, Weidler PG, Pöppl A, Ziese M, Heine T, et al. Mit variablem Abstand gestapelte lineare Ketten magnetischer Ionen: ferromagnetische Ordnung mit einer Curie‐Temperatur von über 20 K Angewandte Chemie. 128: 12874-12879. DOI: 10.1002/Ange.201606016  0.8
2015 Mallick A, Garai B, Addicoat MA, Petkov PS, Heine T, Banerjee R. Solid state organic amine detection in a photochromic porous metal organic framework. Chemical Science. 6: 1420-1425. PMID 29560230 DOI: 10.1039/C4Sc03224A  0.56
2015 Das G, Biswal BP, Kandambeth S, Venkatesh V, Kaur G, Addicoat M, Heine T, Verma S, Banerjee R. Chemical sensing in two dimensional porous covalent organic nanosheets. Chemical Science. 6: 3931-3939. PMID 29218164 DOI: 10.1039/C5Sc00512D  0.76
2015 Chen X, Xiao J, Wang J, Deng D, Hu Y, Zhou J, Yu L, Heine T, Pan X, Bao X. Visualizing electronic interactions between iron and carbon by X-ray chemical imaging and spectroscopy. Chemical Science. 6: 3262-3267. PMID 28706694 DOI: 10.1039/C5Sc00353A  0.6
2015 Ghorbani-Asl M, Kuc A, Miró P, Heine T. A Single-Material Logical Junction Based on 2D Crystal PdS2. Advanced Materials (Deerfield Beach, Fla.). PMID 26632273 DOI: 10.1002/Adma.201504274  0.92
2015 Oliveira AF, Philipsen P, Heine T. DFTB Parameters for the Periodic Table, Part 2: Energies and Energy Gradients from Hydrogen to Calcium. Journal of Chemical Theory and Computation. 11: 5209-18. PMID 26574316 DOI: 10.1021/Acs.Jctc.5B00702  0.92
2015 Rüger R, van Lenthe E, Lu Y, Frenzel J, Heine T, Visscher L. Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding. Journal of Chemical Theory and Computation. 11: 157-67. PMID 26574214 DOI: 10.1021/ct500838h  0.72
2015 Yang LM, Popov IA, Frauenheim T, Boldyrev AI, Heine T, Bačić V, Ganz E. Revealing unusual chemical bonding in planar hyper-coordinate Ni2Ge and quasi-planar Ni2Si two-dimensional crystals. Physical Chemistry Chemical Physics : Pccp. 17: 26043-8. PMID 26377165 DOI: 10.1039/C5Cp04893A  0.92
2015 Mavrandonakis A, Vogiatzis KD, Boese AD, Fink K, Heine T, Klopper W. Ab Initio Study of the Adsorption of Small Molecules on Metal-Organic Frameworks with Oxo-centered Trimetallic Building Units: The Role of the Undercoordinated Metal Ion. Inorganic Chemistry. 54: 8251-63. PMID 26252363 DOI: 10.1021/Acs.Inorgchem.5B00689  0.92
2015 Wächtler E, Privér SH, Wagler J, Heine T, Zhechkov L, Bennett MA, Bhargava SK. Metallophilic Contacts in 2-C6F4PPh2 Bridged Heterobinuclear Complexes: A Crystallographic and Computational Study. Inorganic Chemistry. PMID 26121556 DOI: 10.1021/Acs.Inorgchem.5B00939  0.92
2015 Martínez-Guajardo G, Luis Cabellos J, Díaz-Celaya A, Pan S, Islas R, Chattaraj PK, Heine T, Merino G. Dynamical behavior of Borospherene: A Nanobubble. Scientific Reports. 5: 11287. PMID 26096039 DOI: 10.1038/Srep11287  0.92
2015 Yang LM, Popov IA, Boldyrev AI, Heine T, Frauenheim T, Ganz E. Post-anti-van't Hoff-Le Bel motif in atomically thin germanium-copper alloy film. Physical Chemistry Chemical Physics : Pccp. PMID 26074127 DOI: 10.1039/C5Cp02827B  0.92
2015 Jung W, Lee S, Yoo D, Jeong S, Miró P, Kuc A, Heine T, Cheon J. Colloidal Synthesis of Single-Layer MSe2 (M = Mo, W) Nanosheets via Anisotropic Solution-Phase Growth Approach. Journal of the American Chemical Society. 137: 7266-9. PMID 26053408 DOI: 10.1021/Jacs.5B02772  0.92
2015 Li W, Kuc A, Walther CF, Heine T. Detailed atomistic investigation of fe-doped rutile phases. The Journal of Physical Chemistry. A. 119: 5742-8. PMID 25970006 DOI: 10.1021/Acs.Jpca.5B01599  0.92
2015 Liu J, Zhou W, Liu J, Howard I, Kilibarda G, Schlabach S, Coupry D, Addicoat M, Yoneda S, Tsutsui Y, Sakurai T, Seki S, Wang Z, Lindemann P, Redel E, ... Heine T, et al. Photoinduced Charge-Carrier Generation in Epitaxial MOF Thin Films: High Efficiency as a Result of an Indirect Electronic Band Gap? Angewandte Chemie (International Ed. in English). 54: 7441-5. PMID 25960115 DOI: 10.1002/Anie.201501862  0.92
2015 Zeonjuk LL, St Petkov P, Heine T, Röschenthaler GV, Eicher J, Vankova N. Are intramolecular frustrated Lewis pairs also intramolecular catalysts? A theoretical study on H2 activation. Physical Chemistry Chemical Physics : Pccp. 17: 10687-98. PMID 25812167 DOI: 10.1039/C5Cp00368G  0.92
2015 Juarez-Mosqueda R, Mavrandonakis A, Kuc AB, Pettersson LG, Heine T. Theoretical analysis of hydrogen spillover mechanism on carbon nanotubes. Frontiers in Chemistry. 3: 2. PMID 25699250 DOI: 10.3389/Fchem.2015.00002  0.72
2015 Yang LM, Ba?i? V, Popov IA, Boldyrev AI, Heine T, Frauenheim T, Ganz E. Two-dimensional Cu2Si monolayer with planar hexacoordinate copper and silicon bonding. Journal of the American Chemical Society. 137: 2757-62. PMID 25643071 DOI: 10.1021/Ja513209C  0.92
2015 Dubertret B, Heine T, Terrones M. The rise of two-dimensional materials. Accounts of Chemical Research. 48: 1-2. PMID 25602293 DOI: 10.1021/Ar5004434  0.92
2015 Jeong S, Yoo D, Ahn M, Miró P, Heine T, Cheon J. Tandem intercalation strategy for single-layer nanosheets as an effective alternative to conventional exfoliation processes. Nature Communications. 6: 5763. PMID 25575047 DOI: 10.1038/Ncomms6763  0.92
2015 Ma Y, Dai Y, Kou L, Frauenheim T, Heine T. Robust two-dimensional topological insulators in methyl-functionalized bismuth, antimony, and lead bilayer films. Nano Letters. 15: 1083-9. PMID 25559879 DOI: 10.1021/Nl504037U  0.92
2015 Kuc A, Heine T. The electronic structure calculations of two-dimensional transition-metal dichalcogenides in the presence of external electric and magnetic fields. Chemical Society Reviews. 44: 2603-14. PMID 25529067 DOI: 10.1039/C4Cs00276H  0.92
2015 Heine T. Transition metal chalcogenides: ultrathin inorganic materials with tunable electronic properties. Accounts of Chemical Research. 48: 65-72. PMID 25489917 DOI: 10.1021/Ar500277Z  0.92
2015 Kuc A, Heine T. On the stability and electronic structure of transition-metal dichalcogenide monolayer alloys Mo1-xXxS2-ySey with X = W, Nb Electronics. 5. DOI: 10.3390/Electronics5010001  0.92
2015 Ma Y, Kou L, Li X, Dai Y, Smith SC, Heine T. Quantum spin Hall effect and topological phase transition in two-dimensional square transition-metal dichalcogenides Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/Physrevb.92.085427  0.92
2015 Ma Y, Li X, Kou L, Yan B, Niu C, Dai Y, Heine T. Two-dimensional inversion-asymmetric topological insulators in functionalized III-Bi bilayers Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.235306  0.92
2015 Plechinger G, Castellanos-Gomez A, Buscema M, Van Der Zant HSJ, Steele GA, Kuc A, Heine T, Schüller C, Korn T. Control of biaxial strain in single-layer molybdenite using local thermal expansion of the substrate 2d Materials. 2. DOI: 10.1088/2053-1583/2/1/015006  0.92
2015 Das G, Biswal BP, Kandambeth S, Venkatesh V, Kaur G, Addicoat M, Heine T, Verma S, Banerjee R. Chemical sensing in two dimensional porous covalent organic nanosheets Chemical Science. 6: 3931-3939. DOI: 10.1039/c5sc00512d  0.92
2015 Chen X, Xiao J, Wang J, Deng D, Hu Y, Zhou J, Yu L, Heine T, Pan X, Bao X. Visualizing electronic interactions between iron and carbon by X-ray chemical imaging and spectroscopy Chemical Science. 6: 3262-3267. DOI: 10.1039/c5sc00353a  0.92
2015 Mallick A, Garai B, Addicoat MA, Petkov PS, Heine T, Banerjee R. Solid state organic amine detection in a photochromic porous metal organic framework Chemical Science. 6: 1420-1425. DOI: 10.1039/c4sc03224a  0.92
2015 Supronowicz B, Mavrandonakis A, Heine T. Interaction of biologically important organic molecules with the unsaturated copper centers of the HKUST-1 metal-organic framework: An ab-initio study Journal of Physical Chemistry C. 119: 3024-3032. DOI: 10.1021/Jp507144W  0.92
2015 Rüger R, Van Lenthe E, Lu Y, Frenzel J, Heine T, Visscher L. Efficient calculation of electronic absorption spectra by means of intensity-selected time-dependent density functional tight binding Journal of Chemical Theory and Computation. 11: 157-167. DOI: 10.1021/ct500838h  0.92
2015 Wang Z, Sezen H, Liu J, Yang C, Roggenbuck SE, Peikert K, Fröba M, Mavrantonakis A, Supronowicz B, Heine T, Gliemann H, Wöll C. Tunable coordinative defects in UHM-3 surface-mounted MOFs for gas adsorption and separation: A combined experimental and theoretical study Microporous and Mesoporous Materials. 207: 53-60. DOI: 10.1016/J.Micromeso.2014.12.033  0.92
2015 Mirzadeh N, Bennett MA, Wächtler E, Zhechkov L, Heine T, Bhargava SK. Formation of heterobinuclear Pt-Au complexes by chelate ring-opening of cis-[Pt(κ2-C6R4PPh2)2] (R = H, F) Journal of Organometallic Chemistry. 783: 130-134. DOI: 10.1016/J.Jorganchem.2015.02.009  0.92
2015 Fagiani MR, Liu Zeonjuk L, Esser TK, Gabel D, Heine T, Asmis KR, Warneke J. Opening of an icosahedral boron framework: A combined infrared spectroscopic and computational study Chemical Physics Letters. 625: 48-52. DOI: 10.1016/J.Cplett.2015.02.030  0.92
2015 Ma Y, Kou L, Du A, Heine T. Group 14 element-based non-centrosymmetric quantum spin Hall insulators with large bulk gap Nano Research. 8: 3412-3420. DOI: 10.1007/S12274-015-0842-7  0.92
2015 Merino G, Heine T. The Chemical Bond. Two Volume Set. Edited by Gernot Frenking and Sason Shaik Angewandte Chemie - International Edition. DOI: 10.1002/Anie.201412068  0.92
2015 Kawohl M, Heine T. A new derivative free method for optimal experimental design utilizing a maximum a posteriori update 2007 European Control Conference, Ecc 2007. 5202-5207.  0.92
2015 Heine T, Kawohl M, King R. Application of robust open-loop and closed-loop model predictive control to processes with safety constraints 2007 European Control Conference, Ecc 2007. 3951-3956.  0.92
2014 Addicoat MA, Vankova N, Akter IF, Heine T. Extension of the Universal Force Field to Metal-Organic Frameworks. Journal of Chemical Theory and Computation. 10: 880-91. PMID 26580059 DOI: 10.1021/Ct400952T  0.92
2014 Lorenz T, Ghorbani-Asl M, Joswig JO, Heine T, Seifert G. Is MoS₂ a robust material for 2D electronics? Nanotechnology. 25: 445201. PMID 25313150 DOI: 10.1088/0957-4484/25/44/445201  0.92
2014 Miró P, Han JH, Cheon J, Heine T. Hexagonal transition-metal chalcogenide nanoflakes with pronounced lateral quantum confinement. Angewandte Chemie (International Ed. in English). 53: 12624-8. PMID 25213643 DOI: 10.1002/Anie.201404704  0.92
2014 Addicoat MA, Coupry DE, Heine T. AuToGraFS: automatic topological generator for framework structures. The Journal of Physical Chemistry. A. 118: 9607-14. PMID 25208338 DOI: 10.1021/Jp507643V  0.92
2014 Wahiduzzaman M, Walther CF, Heine T. Hydrogen adsorption in metal-organic frameworks: the role of nuclear quantum effects. The Journal of Chemical Physics. 141: 064708. PMID 25134591 DOI: 10.1063/1.4892670  0.92
2014 Izarova NV, Kondinski A, Vankova N, Heine T, Jäger P, Schinle F, Hampe O, Kortz U. The mixed gold-palladium polyoxo-noble-metalate [NaAu(III)4Pd(II)8O8(AsO4)8](11-). Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 8556-60. PMID 24898874 DOI: 10.1002/Chem.201403032  0.92
2014 Miró P, Audiffred M, Heine T. An atlas of two-dimensional materials. Chemical Society Reviews. 43: 6537-54. PMID 24825454 DOI: 10.1039/C4Cs00102H  0.92
2014 Moreno D, Pan S, Zeonjuk LL, Islas R, Osorio E, Martínez-Guajardo G, Chattaraj PK, Heine T, Merino G. B18(2-): a quasi-planar bowl member of the Wankel motor family. Chemical Communications (Cambridge, England). 50: 8140-3. PMID 24807809 DOI: 10.1039/C4Cc02225D  0.64
2014 Zibouche N, Philipsen P, Heine T, Kuc A. Electron transport in MoWSeS monolayers in the presence of an external electric field. Physical Chemistry Chemical Physics : Pccp. 16: 11251-5. PMID 24776839 DOI: 10.1039/C4Cp00966E  0.92
2014 Xiao J, Kuc A, Frauenheim T, Heine T. Stabilization mechanism of ZnO nanoparticles by Fe doping. Physical Review Letters. 112: 106102. PMID 24679309 DOI: 10.1103/Physrevlett.112.106102  0.92
2014 Miró P, Ghorbani-Asl M, Heine T. Two dimensional materials beyond MoS2: noble-transition-metal dichalcogenides. Angewandte Chemie (International Ed. in English). 53: 3015-8. PMID 24554594 DOI: 10.1002/Anie.201309280  0.92
2014 Wang Z, Liu J, Lukose B, Gu Z, Weidler PG, Gliemann H, Heine T, Wöll C. Nanoporous designer solids with huge lattice constant gradients: multiheteroepitaxy of metal-organic frameworks. Nano Letters. 14: 1526-9. PMID 24512342 DOI: 10.1021/Nl404767K  0.92
2014 Wächtler E, Gericke R, Zhechkov L, Heine T, Langer T, Gerke B, Pöttgen R, Wagler J. Pyridine-2-thiolate bridged tin-palladium complexes with Sn(PdN2Cl2), Sn(PdN2S2), Sn(PdN2C2) and Sn(Pd2N4) skeletons. Chemical Communications (Cambridge, England). 50: 5382-4. PMID 24366311 DOI: 10.1039/C3Cc47912A  0.92
2014 Oh H, Savchenko I, Mavrandonakis A, Heine T, Hirscher M. Highly effective hydrogen isotope separation in nanoporous metal-organic frameworks with open metal sites: direct measurement and theoretical analysis. Acs Nano. 8: 761-70. PMID 24359584 DOI: 10.1021/Nn405420T  0.92
2014 Tsotsalas M, Liu J, Tettmann B, Grosjean S, Shahnas A, Wang Z, Azucena C, Addicoat M, Heine T, Lahann J, Overhage J, Bräse S, Gliemann H, Wöll C. Fabrication of highly uniform gel coatings by the conversion of surface-anchored metal-organic frameworks. Journal of the American Chemical Society. 136: 8-11. PMID 24328287 DOI: 10.1021/Ja409205S  0.92
2014 Zibouche N, Philipsen P, Kuc A, Heine T. Transition-metal dichalcogenide bilayers: Switching materials for spintronic and valleytronic applications Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.125440  0.92
2014 Xiao J, Kuc A, Frauenheim T, Heine T. CO2 reduction at low overpotential on Cu electrodes in the presence of impurities at the subsurface Journal of Materials Chemistry A. 2: 4885-4889. DOI: 10.1039/C3Ta14755J  0.92
2014 Wahlicht S, Brendler E, Heine T, Zhechkov L, Wagler J. 7-azaindol-1-yl(organo)silanes and their PdCl2 complexes: Pd-capped tetrahedral silicon coordination spheres and paddlewheels with a Pd-Si axis Organometallics. 33: 2479-2488. DOI: 10.1021/Om401220M  0.92
2014 Dos Santos HF, De Souza LA, De Almeida WB, Heine T. Structure, stability, and infrared spectrum of capped carbon cones: A DFTB study Journal of Physical Chemistry C. 118: 24761-24768. DOI: 10.1021/Jp5070209  0.92
2014 Juarez-Mosqueda R, Ghorbani-Asl M, Kuc A, Heine T. Electromechanical properties of carbon nanotubes Journal of Physical Chemistry C. 118: 13936-13944. DOI: 10.1021/Jp502267D  0.92
2014 Lourenço MP, Guimarães L, Da Silva MC, De Oliveira C, Heine T, Duarte HA. Nanotubes with well-defined structure: Single- and double-walled imogolites Journal of Physical Chemistry C. 118: 5945-5953. DOI: 10.1021/Jp411086F  0.92
2014 Savchenko I, Mavrandonakis A, Heine T, Oh H, Teufel J, Hirscher M. Hydrogen isotope separation in metal-organic frameworks: Kinetic or chemical affinity quantum-sieving? Microporous and Mesoporous Materials. DOI: 10.1016/J.Micromeso.2015.03.017  0.92
2014 Kondinski A, Vankova N, Schinle F, Jäger P, Hampe O, Kortz U, Heine T. How counterions affect the solution structure of polyoxoaurates: Insights from UV/Vis spectral simulations and electrospray mass spectrometry European Journal of Inorganic Chemistry. 3771-3778. DOI: 10.1002/Ejic.201402494  0.92
2014 Miró P, Ghorbani‐Asl M, Heine T. Mehr als MoS2: zweidimensionale Edelmetalldichalkogenide Angewandte Chemie. 126: 3059-3062. DOI: 10.1002/Ange.201309280  0.92
2014 Zibouche N, Kuc A, Musfeldt J, Heine T. Transition-metal dichalcogenides for spintronic applications Annalen Der Physik. 526: 395-401. DOI: 10.1002/Andp.201400137  0.92
2013 Wahiduzzaman M, Oliveira AF, Philipsen P, Zhechkov L, van Lenthe E, Witek HA, Heine T. DFTB Parameters for the Periodic Table: Part 1, Electronic Structure. Journal of Chemical Theory and Computation. 9: 4006-17. PMID 26592396 DOI: 10.1021/Ct4004959  0.92
2013 Li W, Walther CF, Kuc A, Heine T. Density Functional Theory and Beyond for Band-Gap Screening: Performance for Transition-Metal Oxides and Dichalcogenides. Journal of Chemical Theory and Computation. 9: 2950-8. PMID 26583978 DOI: 10.1021/Ct400235W  0.92
2013 Zeonjuk LL, Vankova N, Mavrandonakis A, Heine T, Röschenthaler GV, Eicher J. On the mechanism of hydrogen activation by frustrated Lewis pairs. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 17413-24. PMID 24318267 DOI: 10.1002/Chem.201302727  0.92
2013 Chandra S, Kandambeth S, Biswal BP, Lukose B, Kunjir SM, Chaudhary M, Babarao R, Heine T, Banerjee R. Chemically stable multilayered covalent organic nanosheets from covalent organic frameworks via mechanical delamination. Journal of the American Chemical Society. 135: 17853-61. PMID 24168521 DOI: 10.1021/Ja408121P  0.92
2013 Ghorbani-Asl M, Zibouche N, Wahiduzzaman M, Oliveira AF, Kuc A, Heine T. Electromechanics in MoS₂ and WS₂: nanotubes vs. monolayers. Scientific Reports. 3: 2961. PMID 24129919 DOI: 10.1038/Srep02961  0.92
2013 Kandambeth S, Shinde DB, Panda MK, Lukose B, Heine T, Banerjee R. Enhancement of chemical stability and crystallinity in porphyrin-containing covalent organic frameworks by intramolecular hydrogen bonds. Angewandte Chemie (International Ed. in English). 52: 13052-6. PMID 24127339 DOI: 10.1002/Anie.201306775  0.92
2013 Wagler J, Brendler E, Heine T, Zhechkov L. Disilicon complexes with two hexacoordinate Si atoms: paddlewheel-shaped isomers with (ClN4 )Si-Si(S4 Cl) and (ClN2 S2 )Si-Si(S2 N2 Cl) skeletons. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 14296-303. PMID 24009095 DOI: 10.1002/Chem.201300452  0.92
2013 Duarte HA, Vankova N, Ferreira IP, Paniago EB, Heine T. Chemical speciation of metal complexes from chemical shift calculations: the interaction of 2-amino-N-hydroxypropanamide with V(V) in aqueous solution. The Journal of Physical Chemistry. B. 117: 11670-80. PMID 23971999 DOI: 10.1021/Jp403744Y  0.92
2013 Constantinescu G, Kuc A, Heine T. Stacking in bulk and bilayer hexagonal boron nitride. Physical Review Letters. 111: 036104. PMID 23909342 DOI: 10.1103/Physrevlett.111.036104  0.92
2013 Walther CF, Patchkovskii S, Heine T. Grand-canonical quantized liquid density-functional theory in a Car-Parrinello implementation. The Journal of Chemical Physics. 139: 034110. PMID 23883013 DOI: 10.1063/1.4813122  0.92
2013 Miró P, Ghorbani-Asl M, Heine T. Spontaneous ripple formation in MoS(2) monolayers: electronic structure and transport effects. Advanced Materials (Deerfield Beach, Fla.). 25: 5473-5. PMID 23813630 DOI: 10.1002/Adma.201301492  0.92
2013 Zeonjuk LL, Vankova N, Knapp C, Gabel D, Heine T. On the gas-phase dimerization of negatively charged closo-dodecaborates: a theoretical study. Physical Chemistry Chemical Physics : Pccp. 15: 10358-66. PMID 23677220 DOI: 10.1039/C3Cp50722J  0.92
2013 Biswal BP, Chandra S, Kandambeth S, Lukose B, Heine T, Banerjee R. Mechanochemical synthesis of chemically stable isoreticular covalent organic frameworks. Journal of the American Chemical Society. 135: 5328-31. PMID 23521070 DOI: 10.1021/Ja4017842  0.92
2013 Xiao J, Kuc A, Pokhrel S, Mädler L, Pöttgen R, Winter F, Frauenheim T, Heine T. Fe-doped ZnO nanoparticles: the oxidation number and local charge on iron, studied by 57Fe Mößbauer spectroscopy and DFT calculations. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 3287-91. PMID 23400908 DOI: 10.1002/Chem.201204308  0.92
2013 Lukose B, Kuc A, Heine T. Stability and electronic properties of 3D covalent organic frameworks. Journal of Molecular Modeling. 19: 2143-8. PMID 23212235 DOI: 10.1007/S00894-012-1671-1  0.92
2013 Teufel J, Oh H, Hirscher M, Wahiduzzaman M, Zhechkov L, Kuc A, Heine T, Denysenko D, Volkmer D. MFU-4 -- a metal-organic framework for highly effective H(2)/D(2) separation. Advanced Materials (Deerfield Beach, Fla.). 25: 635-9. PMID 23135873 DOI: 10.1002/Adma.201203383  0.92
2013 Ghorbani-Asl M, Enyashin AN, Kuc A, Seifert G, Heine T. Defect-induced conductivity anisotropy in MoS 2 monolayers Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.245440  0.92
2013 Ghorbani-Asl M, Borini S, Kuc A, Heine T. Strain-dependent modulation of conductivity in single-layer transition-metal dichalcogenides Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.235434  0.92
2013 Böttcher T, Bassil BS, Zhechkov L, Heine T, Röschenthaler GV. (NHCMe)SiCl4: A versatile carbene transfer reagent-synthesis from silicochloroform Chemical Science. 4: 77-83. DOI: 10.1039/C2Sc21214E  0.92
2013 Supronowicz B, Mavrandonakis A, Heine T. Interaction of small gases with the unsaturated metal centers of the HKUST-1 metal organic framework Journal of Physical Chemistry C. 117: 14570-14578. DOI: 10.1021/Jp4018037  0.92
2013 Xiao J, Frauenheim T, Heine T, Kuc A. Temperature-mediated magnetism in Fe-doped ZnO semiconductors Journal of Physical Chemistry C. 117: 5338-5342. DOI: 10.1021/Jp400429S  0.92
2013 Jee B, St. Petkov P, Vayssilov GN, Heine T, Hartmann M, Pöppl A. A combined pulsed electron paramagnetic resonance spectroscopic and DFT analysis of the 13CO2 and 13CO adsorption on the metal-organic framework Cu2.97Zn0.03(btc)2 Journal of Physical Chemistry C. 117: 8231-8240. DOI: 10.1021/Jp4003033  0.92
2013 De Lima GF, Mavrandonakis A, De Abreu HA, Duarte HA, Heine T. Mechanism of alcohol-water separation in metal-organic frameworks Journal of Physical Chemistry C. 117: 4124-4130. DOI: 10.1021/Jp312323B  0.92
2013 Miró P, Ghorbani‐Asl M, Heine T. Transition Metal Monolayers: Spontaneous Ripple Formation in MoS2 Monolayers: Electronic Structure and Transport Effects (Adv. Mater. 38/2013) Advanced Materials. 25: 5366-5366. DOI: 10.1002/Adma.201370238  0.92
2012 Ghorbani-Asl M, Juarez-Mosqueda R, Kuc A, Heine T. Efficient Quantum Simulations of Metals within the Γ-Point Approximation: Application to Carbon and Inorganic 1D and 2D Materials. Journal of Chemical Theory and Computation. 8: 2888-95. PMID 26592128 DOI: 10.1021/Ct3003496  0.92
2012 Kou L, Tang C, Zhang Y, Heine T, Chen C, Frauenheim T. Tuning Magnetism and Electronic Phase Transitions by Strain and Electric Field in Zigzag MoS2 Nanoribbons. The Journal of Physical Chemistry Letters. 3: 2934-41. PMID 26292229 DOI: 10.1021/Jz301339E  0.92
2012 Liu J, Lukose B, Shekhah O, Arslan HK, Weidler P, Gliemann H, Bräse S, Grosjean S, Godt A, Feng X, Müllen K, Magdau IB, Heine T, Wöll C. A novel series of isoreticular metal organic frameworks: realizing metastable structures by liquid phase epitaxy. Scientific Reports. 2: 921. PMID 23213357 DOI: 10.1038/Srep00921  0.92
2012 Kandambeth S, Mallick A, Lukose B, Mane MV, Heine T, Banerjee R. Construction of crystalline 2D covalent organic frameworks with remarkable chemical (acid/base) stability via a combined reversible and irreversible route. Journal of the American Chemical Society. 134: 19524-7. PMID 23153356 DOI: 10.1021/Ja308278W  0.92
2012 Merino G, Heine T. And yet it rotates: the starter for a molecular Wankel motor. Angewandte Chemie (International Ed. in English). 51: 10226-7. PMID 22969003 DOI: 10.1002/Anie.201206188  0.92
2012 Farràs P, Vankova N, Zeonjuk LL, Warneke J, Dülcks T, Heine T, Viñas C, Teixidor F, Gabel D. From an icosahedron to a plane: flattening dodecaiodo-dodecaborate by successive stripping of iodine. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 13208-12. PMID 22961874 DOI: 10.1002/Chem.201200828  0.92
2012 Soleimani-Dorcheh A, Dinnebier RE, Kuc A, Magdysyuk O, Adams F, Denysenko D, Heine T, Volkmer D, Donner W, Hirscher M. Novel characterization of the adsorption sites in large pore metal-organic frameworks: combination of X-ray powder diffraction and thermal desorption spectroscopy. Physical Chemistry Chemical Physics : Pccp. 14: 12892-7. PMID 22895492 DOI: 10.1039/C2Cp41344B  0.92
2012 Castro AC, Martínez-Guajardo G, Johnson T, Ugalde JM, Wu YB, Mercero JM, Heine T, Donald KJ, Merino G. CBe5E- (E = Al, Ga, In, Tl): planar pentacoordinate carbon in heptaatomic clusters. Physical Chemistry Chemical Physics : Pccp. 14: 14764-8. PMID 22532176 DOI: 10.1039/C2Cp40839B  0.92
2012 St Petkov P, Vayssilov GN, Liu J, Shekhah O, Wang Y, Wöll C, Heine T. Defects in MOFs: a thorough characterization. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 2025-9. PMID 22517762 DOI: 10.1002/Cphc.201200222  0.92
2012 Heine T, Merino G. What is the maximum coordination number in a planar structure? Angewandte Chemie (International Ed. in English). 51: 4275-6. PMID 22431255 DOI: 10.1002/Anie.201201166  0.92
2012 Nugent TC, Sadiq A, Bibi A, Heine T, Zeonjuk LL, Vankova N, Bassil BS. Noncovalent bifunctional organocatalysts: powerful tools for contiguous quaternary-tertiary stereogenic carbon formation, scope, and origin of enantioselectivity. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 4088-98. PMID 22354747 DOI: 10.1002/Chem.201103005  0.92
2012 Islas R, Heine T, Merino G. The induced magnetic field. Accounts of Chemical Research. 45: 215-28. PMID 21848282 DOI: 10.1021/Ar200117A  0.64
2012 Lukose B, Wahiduzzaman M, Kuc A, Heine T. Mechanical, electronic, and adsorption properties of porous aromatic frameworks Journal of Physical Chemistry C. 116: 22878-22884. DOI: 10.1021/Jp3067102  0.92
2012 Martínez-Mesa A, Zhechkov L, Yurchenko SN, Heine T, Seifert G, Rubayo-Soneira J. Hydrogen physisorption on carbon foams upon inclusion of many-body and quantum delocalization effects Journal of Physical Chemistry C. 116: 19543-19553. DOI: 10.1021/Jp305462W  0.92
2012 Kuc A, Heine T, Mineva T. Niobium-chloride octahedral clusters as building units for larger frameworks Structural Chemistry. 23: 1357-1367. DOI: 10.1007/S11224-012-0057-4  0.92
2012 Brendler E, Heine T, Seichter W, Wagler J, Witter R. 29Si NMR shielding tensors in triphenylsilanes - 29Si solid state NMR experiments and DFT-IGLO calculations Zeitschrift Fur Anorganische Und Allgemeine Chemie. 638: 935-944. DOI: 10.1002/Zaac.201200107  0.92
2012 Lukose B, Supronowicz B, St. Petkov P, Frenzel J, Kuc AB, Seifert G, Vayssilov GN, Heine T. Structural properties of metal-organic frameworks within the density-functional based tight-binding method Physica Status Solidi (B) Basic Research. 249: 335-342. DOI: 10.1002/Pssb.201100634  0.92
2012 Merino G, Heine T. Ein Anlasser für den molekularen Wankelmotor Angewandte Chemie. 124: 10372-10373. DOI: 10.1002/Ange.201206188  0.64
2012 Heine T, Merino G. Was ist die höchste Koordinationszahl in einer ebenen Struktur Angewandte Chemie. 124: 4349-4350. DOI: 10.1002/Ange.201201166  0.64
2011 Martínez-Mesa A, Yurchenko SN, Patchkovskii S, Heine T, Seifert G. Influence of quantum effects on the physisorption of molecular hydrogen in model carbon foams. The Journal of Chemical Physics. 135: 214701. PMID 22149805 DOI: 10.1063/1.3664621  0.92
2011 Banerjee A, Raad FS, Vankova N, Bassil BS, Heine T, Kortz U. Polyoxomolybdodiphosphonates: examples incorporating ethylidenepyridines. Inorganic Chemistry. 50: 11667-75. PMID 22004183 DOI: 10.1021/Ic201652H  0.92
2011 Xiao J, Kuc A, Pokhrel S, Schowalter M, Parlapalli S, Rosenauer A, Frauenheim T, Mädler L, Pettersson LG, Heine T. Evidence for Fe(2+) in wurtzite coordination: iron doping stabilizes ZnO nanoparticles. Small (Weinheim An Der Bergstrasse, Germany). 7: 2879-86. PMID 21913325 DOI: 10.1002/Smll.201100963  0.92
2011 Brendler E, Wächtler E, Heine T, Zhechkov L, Langer T, Pöttgen R, Hill AF, Wagler J. Stannylene or metallastanna(IV)ocane: a matter of formalism. Angewandte Chemie (International Ed. in English). 50: 4696-700. PMID 21495131 DOI: 10.1002/Anie.201007967  0.92
2011 Martínez-Guajardo G, Sergeeva AP, Boldyrev AI, Heine T, Ugalde JM, Merino G. Unravelling phenomenon of internal rotation in B13+ through chemical bonding analysis. Chemical Communications (Cambridge, England). 47: 6242-4. PMID 21461423 DOI: 10.1039/C1Cc10821B  0.92
2011 Shustova NB, Peryshkov DV, Kuvychko IV, Chen YS, Mackey MA, Coumbe CE, Heaps DT, Confait BS, Heine T, Phillips JP, Stevenson S, Dunsch L, Popov AA, Strauss SH, Boltalina OV. Poly(perfluoroalkylation) of metallic nitride fullerenes reveals addition-pattern guidelines: synthesis and characterization of a family of Sc3N@C80(CF3)n (n = 2-16) and their radical anions. Journal of the American Chemical Society. 133: 2672-90. PMID 21294511 DOI: 10.1021/Ja109462J  0.92
2011 Lukose B, Kuc A, Heine T. The structure of layered covalent-organic frameworks. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 2388-92. PMID 21259346 DOI: 10.1002/Chem.201001290  0.92
2011 Kuc A, Zibouche N, Heine T. Influence of quantum confinement on the electronic structure of the transition metal sulfide TS2 Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.245213  0.92
2010 Lukose B, Kuc A, Frenzel J, Heine T. On the reticular construction concept of covalent organic frameworks. Beilstein Journal of Nanotechnology. 1: 60-70. PMID 21977395 DOI: 10.3762/Bjnano.1.8  0.92
2010 Wagler J, Brendler E, Langer T, Pöttgen R, Heine T, Zhechkov L. Ylenes in the M(II)→Si(IV) (M=Si, Ge, Sn) coordination mode. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 13429-34. PMID 21110325 DOI: 10.1002/Chem.201002191  0.92
2010 Jimenez-Halla JO, Wu YB, Wang ZX, Islas R, Heine T, Merino G. CAl4Be and CAl3Be2(-): global minima with a planar pentacoordinate carbon atom. Chemical Communications (Cambridge, England). 46: 8776-8. PMID 20963212 DOI: 10.1039/C0Cc03479G  0.92
2010 Izarova NV, Vankova N, Banerjee A, Jameson GB, Heine T, Schinle F, Hampe O, Kortz U. A noble-metalate bowl: the polyoxo-6-vanado(V)-7-palladate(II) [Pd7V6O24(OH)2]6-. Angewandte Chemie (International Ed. in English). 49: 7807-11. PMID 20839194 DOI: 10.1002/Anie.201001738  0.92
2010 Jiménez-Halla JO, Islas R, Heine T, Merino G. B19-: an aromatic Wankel motor. Angewandte Chemie (International Ed. in English). 49: 5668-71. PMID 20607783 DOI: 10.1002/Anie.201001275  0.92
2010 Izarova NV, Vankova N, Heine T, Biboum RN, Keita B, Nadjo L, Kortz U. Polyoxometalates made of gold: the polyoxoaurate [Au(III)4As(V)4O20]8-. Angewandte Chemie (International Ed. in English). 49: 1886-9. PMID 20166116 DOI: 10.1002/Anie.200905566  0.92
2010 Heine T, Kawohl M, Rossner N, King R. Robust trajectory planning and robust NMPC of processes with model uncertainties Ifac Proceedings Volumes (Ifac-Papersonline). 11: 257-262. DOI: 10.3182/20100707-3-BE-2012.0036  0.92
2010 Herold S, Heine T, King R. An automated approach to build process models by detecting biological phenomena in (fed-)batch experiments Ifac Proceedings Volumes (Ifac-Papersonline). 11: 138-143. DOI: 10.3182/20100707-3-BE-2012.0012  0.92
2010 Kuc A, Heine T, Seifert G. Structural and electronic properties of graphene nanoflakes Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.085430  0.92
2010 Wagler J, Heine T, Hill AF. Poly(methimazolyl)silanes: Syntheses and molecular structures Organometallics. 29: 5607-5613. DOI: 10.1021/Om1004989  0.92
2010 Lima GFd, Heine T, Duarte HA. Chapter 5 - Molecular Dynamics of Polypeptides and Their Inclusion Compounds with β-Cyclodextrin in Aqueous Solution Using DC–SCC–DFTB/UFF Approach Advances in Quantum Chemistry. 59: 145-180. DOI: 10.1016/S0065-3276(10)59005-1  0.8
2010 Barsan N, Simion C, Heine T, Pokhrel S, Weimar U. Modeling of sensing and transduction for p-type semiconducting metal oxide based gas sensors Journal of Electroceramics. 25: 11-19. DOI: 10.1007/s10832-009-9583-x  0.92
2010 Schöne D, Gerlach D, Wiltzsch C, Brendler E, Heine T, Kroke E, Wagler J. A distorted trigonal antiprismatic cationic silicon complex with ureato ligands: syntheses, crystal structures and solid state29Si NMR properties European Journal of Inorganic Chemistry. 461-467. DOI: 10.1002/Ejic.200900784  0.92
2010 Izarova NV, Vankova N, Banerjee A, Jameson GB, Heine T, Schinle F, Hampe O, Kortz U. Edelmetallatschale: Das Polyoxo-6-vanado(V)-7-palladat(II) [Pd7V6O24(OH)2]6−† Angewandte Chemie. 122: 7975-7980. DOI: 10.1002/Ange.201001738  0.68
2010 Jiménez‐Halla JOC, Islas R, Heine T, Merino G. B19−: ein aromatischer Wankel‐Motor Angewandte Chemie. 122: 5803-5806. DOI: 10.1002/Ange.201001275  0.64
2010 Izarova NV, Vankova N, Heine T, Biboum RN, Keita B, Nadjo L, Kortz U. Innentitelbild: Polyoxometallate aus Gold – das Polyoxoaurat [AuIII4AsV4O20]8− (Angew. Chem. 10/2010) Angewandte Chemie. 122: 1742-1742. DOI: 10.1002/Ange.201000767  0.68
2010 Izarova NV, Vankova N, Heine T, Biboum RN, Keita B, Nadjo L, Kortz U. Polyoxometallate aus Gold – das Polyoxoaurat [AuIII4AsV4O20]8− Angewandte Chemie. 122: 1930-1933. DOI: 10.1002/Ange.200905566  0.68
2009 Kuc A, Heine T. Shielding nanowires and nanotubes with imogolite: a route to nanocables. Advanced Materials (Deerfield Beach, Fla.). 21: 4353-6. PMID 26042943 DOI: 10.1002/Adma.200901172  0.92
2009 Patchkovskii S, Heine T. Quantized liquid density-functional theory for hydrogen adsorption in nanoporous materials. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 80: 031603. PMID 19905119 DOI: 10.1103/Physreve.80.031603  0.6
2009 Rapacioli M, Spiegelman F, Talbi D, Mineva T, Goursot A, Heine T, Seifert G. Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: application to polycyclic aromatic hydrocarbon clusters. The Journal of Chemical Physics. 130: 244304. PMID 19566150 DOI: 10.1063/1.3152882  1
2009 Oliveira AF, Seifert G, Heine T, Duarte HA. Density-functional based tight-binding: An approximate DFT method Journal of the Brazilian Chemical Society. 20: 1193-1205. DOI: 10.1590/S0103-50532009000700002  0.92
2009 Weimar U, Simpson R, Barsan N, Heine T, Simmendinger W, Malfatti M, Margesin B, Gonzo L, Grassi M, Lombardi A, Malcovati P, Leone A, Diraco G, Siciliano P, v. Sicard O, et al. Microsystem Technology for Ambient Assisted Living (AAL) Procedia Chemistry. 1: 710-713. DOI: 10.1016/J.Proche.2009.07.177  0.92
2009 Brendler E, Heine T, Hill AF, Wagler J. A pentacoordinate chlorotrimethylsilane derivative: A very polar snapshot of a nucleophilic substitution and its influence on29Si solid state NMR properties Zeitschrift Fur Anorganische Und Allgemeine Chemie. 635: 1300-1305. DOI: 10.1002/Zaac.200801397  1
2009 Vankova N, Heine T, Kortz U. NMR Chemical shifts of metal centres in polyoxometalates: Relativistic DFT predictions European Journal of Inorganic Chemistry. 5102-5108. DOI: 10.1002/Ejic.200900865  0.92
2009 Patchkovskii S, Heine T. Simulation of free energies of hydrogen adsorption in nanoporous systems with quantized molecular-fluid DFT Acs National Meeting Book of Abstracts.  0.92
2009 Seifert G, Mesa AM, Yurchenko S, Zhechkov L, Heine T, Patchkovski S. Hydrogen storage in carbon nanostructures Acs National Meeting Book of Abstracts.  0.92
2008 Kuc A, Heine T, Seifert G, Duarte HA. H2 adsorption in metal-organic frameworks: dispersion or electrostatic interactions? Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 6597-600. PMID 18576437 DOI: 10.1002/Chem.200800878  1
2008 Mohallem JR, Coura Tde O, Diniz LG, de Castro G, Assafrão D, Heine T. Adiabatic corrections to density functional theory energies and wave functions. The Journal of Physical Chemistry. A. 112: 8896-901. PMID 18537228 DOI: 10.1021/Jp800732A  0.92
2008 Cerpa E, Tenorio FJ, Contreras M, Villanueva M, Beltrán HI, Heine T, Donald KJ, Merino G. Pentadienyl complexes of alkali metals: Structure and bonding Organometallics. 27: 827-833. DOI: 10.1021/Om070244T  1
2008 Stefanov M, Enyashin AN, Heine T, Seifert G. Nanolubrication: How do MoS2-based nanostructures lubricate? Journal of Physical Chemistry C. 112: 17764-17767. DOI: 10.1021/Jp808204N  1
2008 González P, Poater J, Merino G, Heine T, Solà M, Robles J. Chapter 10 Electronic structure and reactivity of aromatic metal clusters Theoretical and Computational Chemistry. 19: 203-218. DOI: 10.1016/S1380-7323(07)80011-2  1
2008 Heine T, Kawohl M, King R. Derivative-free optimal experimental design Chemical Engineering Science. 63: 4873-4880. DOI: 10.1016/j.ces.2008.01.030  1
2008 Kuc A, Heine T, Seifert G, Duarte HA. On the nature of the interaction between H2 and metal-organic frameworks Theoretical Chemistry Accounts. 120: 543-550. DOI: 10.1007/S00214-008-0439-2  1
2008 Wagler J, Hill AF, Heine T. Palladastannatrane - A PdII→SnIV dative bond European Journal of Inorganic Chemistry. 4225-4229. DOI: 10.1002/Ejic.200800518  1
2008 Milbradt M, Marsmann H, Heine T, Seifert G, Frauenheim T. Calculation of 29Si Chemical Shifts Using a Density-Functional Based Tight-Binding Scheme Organosilicon Chemistry I: From Molecules to Materials. 324-328. DOI: 10.1002/9783527620777.ch54d  0.92
2008 Kullaa J, Heine T. Feature comparison in structural health monitoring of a vehicle crane Shock and Vibration. 15: 207-215.  0.92
2007 Islas R, Heine T, Merino G. Structure and Electron Delocalization in Al4(2-) and Al4(4.). Journal of Chemical Theory and Computation. 3: 775-81. PMID 26627395 DOI: 10.1021/Ct700009K  1
2007 Guimarães L, Enyashin AN, Frenzel J, Heine T, Duarte HA, Seifert G. Imogolite nanotubes: stability, electronic, and mechanical properties. Acs Nano. 1: 362-8. PMID 19206688 DOI: 10.1021/Nn700184K  0.92
2007 Islas R, Heine T, Ito K, Schleyer Pv, Merino G. Boron rings enclosing planar hypercoordinate group 14 elements. Journal of the American Chemical Society. 129: 14767-74. PMID 17983228 DOI: 10.1021/Ja074956M  1
2007 Lula I, Denadai AL, Resende JM, de Sousa FB, de Lima GF, Pilo-Veloso D, Heine T, Duarte HA, Santos RA, Sinisterra RD. Study of angiotensin-(1-7) vasoactive peptide and its beta-cyclodextrin inclusion complexes: complete sequence-specific NMR assignments and structural studies. Peptides. 28: 2199-210. PMID 17904691 DOI: 10.1016/J.Peptides.2007.08.011  1
2007 Patchkovskii S, Heine T. Evaluation of the adsorption free energy of light guest molecules in nanoporous host structures. Physical Chemistry Chemical Physics : Pccp. 9: 2697-705. PMID 17627313 DOI: 10.1039/B617657G  0.6
2007 Rapacioli M, Barthel R, Heine T, Seifert G. Car-Parrinello treatment for an approximate density-functional theory method. The Journal of Chemical Physics. 126: 124103. PMID 17411104 DOI: 10.1063/1.2566510  1
2007 Heine T, Dos Santos HF, Patchkovskii S, Duarte HA. Structure and dynamics of beta-cyclodextrin in aqueous solution at the density-functional tight binding level. The Journal of Physical Chemistry. A. 111: 5648-54. PMID 17402718 DOI: 10.1021/Jp068988S  1
2007 Kuc A, Zhechkov L, Patchkovskii S, Seifert G, Heine T. Hydrogen sieving and storage in fullerene intercalated graphite. Nano Letters. 7: 1-5. PMID 17212430 DOI: 10.1021/Nl0619148  1
2007 Merino G, Méndez-Rojas MA, Vela A, Heine T. Recent advances in planar tetracoordinate carbon chemistry. Journal of Computational Chemistry. 28: 362-72. PMID 17143864 DOI: 10.1002/Jcc.20515  1
2007 Heine T, Islas R, Merino G. Sigma and pi contributions to the induced magnetic field: indicators for the mobility of electrons in molecules. Journal of Computational Chemistry. 28: 302-9. PMID 17109432 DOI: 10.1002/Jcc.20548  1
2007 Heine T, Kawohl M, King R. Robust model predictive control using the Unscented Transformation Proceedings of the Ieee International Conference On Control Applications. 224-230. DOI: 10.1109/CCA.2006.285896  1
2007 Gerlach D, Brendler E, Heine T, Wagler J. Dianion of pyrrole-2-N-(o-hydroxyphenyl)carbaldimine as an interesting tridentate (ONN) ligand system in hypercoordinate silicon complexes Organometallics. 26: 234-240. DOI: 10.1021/Om060869B  1
2007 Kawohl M, Heine T, King R. A new approach for robust model predictive control of biological production processes Chemical Engineering Science. 62: 5212-5215. DOI: 10.1016/j.ces.2007.01.003  1
2007 Kawohl M, Heine T, King R. Model based estimation and optimal control of fed-batch fermentation processes for the production of antibiotics Chemical Engineering and Processing: Process Intensification. 46: 1223-1241. DOI: 10.1016/j.cep.2006.06.023  1
2007 Islas R, Chamorro E, Robles J, Heine T, Santos JC, Merino G. Borazine: To be or not to be aromatic Structural Chemistry. 18: 833-839. DOI: 10.1007/S11224-007-9229-Z  1
2007 De Lima GF, Heine T, Duarte HA. Structure and dynamics of angiotensin (1-7) vasoactive peptide in aqueous solution at the density-functional based tight-binding level Macromolecular Symposia. 254: 80-86. DOI: 10.1002/Masy.200750812  1
2006 Heine T, Corminboeuf C, Grossmann G, Haeberlen U. Proton magnetic shielding tensors in benzene-from the individual molecule to the crystal. Angewandte Chemie (International Ed. in English). 45: 7292-5. PMID 16986181 DOI: 10.1002/Anie.200601557  1
2006 Enyashin A, Gemming S, Heine T, Seifert G, Zhechkov L. C28 fullerites-structure, electronic properties and intercalates. Physical Chemistry Chemical Physics : Pccp. 8: 3320-5. PMID 16835680 DOI: 10.1039/B604737H  1
2006 Kaplan-Ashiri I, Cohen SR, Gartsman K, Ivanovskaya V, Heine T, Seifert G, Wiesel I, Wagner HD, Tenne R. On the mechanical behavior of WS2 nanotubes under axial tension and compression. Proceedings of the National Academy of Sciences of the United States of America. 103: 523-8. PMID 16407141 DOI: 10.1073/Pnas.0505640103  1
2006 Heine T, Heine M, King R. Robust model predictive control using the unscented transformation Proceedings of the Ieee International Conference On Control Applications. 224-230. DOI: 10.1109/CACSD-CCA-ISIC.2006.4776650  0.92
2006 De Abreu HA, De Almeida WB, Duarte HA, Fischer G, Heine T, Merino G, Seifert G. Theoretical study of the propagation barrier of ethylene polymerization with TiR2 (R=OCH3 or CN): The importance of the β-agostic interactions Journal of Molecular Structure: Theochem. 762: 9-15. DOI: 10.1016/J.Theochem.2005.08.041  1
2006 Oliveira AF, Ladeira ACQ, Ciminelli VST, Heine T, Duarte HA. Structural model of arsenic(III) adsorbed on gibbsite based on DFT calculations Journal of Molecular Structure: Theochem. 762: 17-23. DOI: 10.1016/J.Theochem.2005.08.038  1
2006 Mineva T, Heine T. Orbital hardness tensors from hydrogen through xenon from kohn-sham perturbed orbitals International Journal of Quantum Chemistry. 106: 1396-1405. DOI: 10.1002/Qua.20897  1
2006 Zhechkov L, Heine T, Seifert G. Physisorption of N2 on graphene platelets: An Ab initio study International Journal of Quantum Chemistry. 106: 1375-1382. DOI: 10.1002/Qua.20895  1
2006 Ivanovskaya VV, Heine T, Gemming S, Seifert G. Structure, stability and electronic properties of composite Mo 1-xNbxS2 nanotubes Physica Status Solidi (B) Basic Research. 243: 1757-1764. DOI: 10.1002/Pssb.200541506  1
2006 Heine T, Seifert G, Barthel R, Grigas A, Lorenz T. Release of molecular hydrogen in the borazine-cyclotriborazane cycle Acs National Meeting Book of Abstracts. 232.  1
2006 Seifert G, Heine T, Zhechkov L, Kuc A. Carbon nanostructures for hydrogen storage Acs National Meeting Book of Abstracts. 232.  1
2005 Zhechkov L, Heine T, Patchkovskii S, Seifert G, Duarte HA. An Efficient a Posteriori Treatment for Dispersion Interaction in Density-Functional-Based Tight Binding. Journal of Chemical Theory and Computation. 1: 841-7. PMID 26641900 DOI: 10.1021/Ct050065Y  1
2005 Ivanovskaya VV, Ranjan N, Heine T, Merino G, Seifert G. Molecular dynamics study of the mechanical and electronic properties of carbon nanotubes. Small (Weinheim An Der Bergstrasse, Germany). 1: 399-402. PMID 17193462 DOI: 10.1002/Smll.200400110  1
2005 Reveles JU, Heine T, Köster AM. 13C NMR pattern of Sc3N@C68. Structural assignment of the first fullerene with adjacent pentagons. The Journal of Physical Chemistry. A. 109: 7068-72. PMID 16834069 DOI: 10.1021/Jp052062N  1
2005 Hazebroucq S, Picard GS, Adamo C, Heine T, Gemming S, Seifert G. Density-functional-based molecular-dynamics simulations of molten salts. The Journal of Chemical Physics. 123: 134510. PMID 16223317 DOI: 10.1063/1.2038888  1
2005 Heine T, Corminboeuf C, Seifert G. The magnetic shielding function of molecules and pi-electron delocalization. Chemical Reviews. 105: 3889-910. PMID 16218570 DOI: 10.1021/Cr030082K  1
2005 Merino G, Vela A, Heine T. Description of electron delocalization via the analysis of molecular fields. Chemical Reviews. 105: 3812-41. PMID 16218568 DOI: 10.1021/Cr030086P  1
2005 Patchkovskii S, Tse JS, Yurchenko SN, Zhechkov L, Heine T, Seifert G. Graphene nanostructures as tunable storage media for molecular hydrogen. Proceedings of the National Academy of Sciences of the United States of America. 102: 10439-44. PMID 16020537 DOI: 10.1073/Pnas.0501030102  1
2005 Schönborn F, Schmitt H, Zimmermann H, Haeberlen U, Corminboeuf C, Grossmann G, Heine T. The proton nuclear magnetic shielding tensors in biphenyl: experiment and theory. Journal of Magnetic Resonance (San Diego, Calif. : 1997). 175: 52-64. PMID 15949748 DOI: 10.1016/J.Jmr.2005.03.010  1
2005 Perez N, Heine T, Barthel R, Seifert G, Vela A, Mendez-Rojas MA, Merino G. Planar tetracoordinate carbons in cyclic hydrocarbons. Organic Letters. 7: 1509-12. PMID 15816739 DOI: 10.1021/Ol050170M  1
2005 Kaplan-Ashiri I, Cohen SR, Gartsman K, Rosentsveig R, Ivanovskaya V, Heine T, Seifert G, Wagner HD, Tenne R. Direct Tensile Tests of Individual WS2 Nanotubes Materials Science Forum. 4097-4102. DOI: 10.4028/Www.Scientific.Net/Msf.475-479.4097  1
2005 Deninger A, Heine T, Lison F. Spectroscopic applications of near-infrared DFB diode lasers 2005 European Quantum Electronics Conference, Eqec '05. 2005: 208. DOI: 10.1109/EQEC.2005.1567375  1
2005 Seifert G, Enyashin AN, Heine T. Hyperdiamond and hyperlonsdaleit: Possible crystalline phases of fullerene C28 Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/Physrevb.72.012102  1
2005 Ranjan N, Seifert G, Mertig M, Heine T. Wrapping carbon nanotubes with DNA: A theoretical study Aip Conference Proceedings. 786: 448-451. DOI: 10.1063/1.2103907  1
2005 Berthomieu D, Krishnamurty S, Heine T, Goursot A. Molecular dynamics simulations of H2O with sites of CuI-FAU and CuII-FAU Studies in Surface Science and Catalysis. 158: 655-662. DOI: 10.1016/S0167-2991(05)80397-0  0.84
2005 Duarte HA, Heine T, Seifert G. DFT xTB - A unified quantum-mechanical hybrid method Theoretical Chemistry Accounts. 114: 68-75. DOI: 10.1007/S00214-005-0645-0  1
2005 Frenzel J, Oliveira AF, Duarte HA, Heine T, Seifert G. Structural and electronic properties of bulk gibbsite and gibbsite surfaces Zeitschrift Fur Anorganische Und Allgemeine Chemie. 631: 1267-1271. DOI: 10.1002/Zaac.200500051  1
2004 Merino G, Méndez-Rojas MA, Beltrán HI, Corminboeuf C, Heine T, Vela A. Theoretical analysis of the smallest carbon cluster containing a planar tetracoordinate carbon. Journal of the American Chemical Society. 126: 16160-9. PMID 15584752 DOI: 10.1021/Ja047848Y  1
2004 Heine T, Vietze K, Seifert G. 13C NMR fingerprint characterizes long time-scale structure of Sc3N@C80 endohedral fullerene. Magnetic Resonance in Chemistry : Mrc. 42: S199-201. PMID 15366054 DOI: 10.1002/Mrc.1451  1
2004 Merino G, Heine T, Seifert G. The induced magnetic field in cyclic molecules. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 4367-71. PMID 15352120 DOI: 10.1002/Chem.200400457  1
2004 Jung Y, Heine T, Schleyer PV, Head-Gordon M. Aromaticity of four-membered-ring 6pi-electron systems: N2S2 and Li2C4H4. Journal of the American Chemical Society. 126: 3132-8. PMID 15012143 DOI: 10.1021/Ja0351490  1
2004 Chen Z, Heine T, Jiao H, Hirsch A, Thiel W, Schleyer Pv. Theoretical studies on the smallest fullerene: from monomer to oligomers and solid States. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 963-70. PMID 14978823 DOI: 10.1002/Chem.200305538  1
2004 King RB, Heine T, Corminboeuf C, Schleyer Pv. Antiaromaticity in bare deltahedral silicon clusters satisfying Wade's and Hirsch's rules: an apparent correlation of antiaromaticity with high symmetry. Journal of the American Chemical Society. 126: 430-1. PMID 14719916 DOI: 10.1021/Ja036259+  1
2004 Heine T, Zhechkov L, Seifert G. Hydrogen storage by physisorption on nanostructured graphite platelets Physical Chemistry Chemical Physics. 6: 980-984. DOI: 10.1039/B316209E  1
2004 Corminboeuf C, Heine T, Seifert G, Von Ragué Schleyer P, Weber J. Induced magnetic fields in aromatic [n]-annulenes - Interpretation of NICS tensor components Physical Chemistry Chemical Physics. 6: 273-276. DOI: 10.1039/B313383B  1
2004 Mineva T, Heine T. Efficient computation of density-functional orbitally resolved reactivity indices Journal of Physical Chemistry A. 108: 11086-11091. DOI: 10.1021/Jp048000Z  1
2004 Zhechkov L, Heine T, Seifert G. D5h C50 fullerene: A building block for oligomers and solids? Journal of Physical Chemistry A. 108: 11733-11739. DOI: 10.1021/Jp046318L  1
2004 Gemming S, Schreiber M, Thiel W, Heine T, Seifert G, De Abreu HA, Duarte HA. Tunable discotic building blocks for liquid crystalline displays Journal of Luminescence. 108: 143-147. DOI: 10.1016/J.Jlumin.2004.01.031  1
2003 Chen Z, Corminboeuf C, Heine T, Bohmann J, Schleyer Pv. Do all-metal antiaromatic clusters exist? Journal of the American Chemical Society. 125: 13930-1. PMID 14611208 DOI: 10.1021/Ja0361392  1
2003 Corminboeuf C, Heine T, Weber J. The change of aromaticity along a Diels-Alder reaction path. Organic Letters. 5: 1127-30. PMID 12659590 DOI: 10.1021/Ol034203E  1
2003 Moran D, Manoharan M, Heine T, Schleyer Pv. Sigma-antiaromaticity in cyclobutane, cubane, and other molecules with saturated four-membered rings. Organic Letters. 5: 23-6. PMID 12509881 DOI: 10.1021/Ol027159W  1
2003 Renold S, Heine T, Weber J, Meier PF. Nuclear magnetic resonance chemical shifts and paramagnetic field modifications in La2CuO4 Physical Review B. 67: 24501. DOI: 10.1103/Physrevb.67.024501  1
2003 Corminboeuf C, Heine T, Weber J. Evaluation of aromaticity: A new dissected NICS model based on canonical orbitals Physical Chemistry Chemical Physics. 5: 246-251. DOI: 10.1039/B209674A  1
2003 Heine T, Ragué Schleyer PV, Corminboeuf C, Seifert G, Reviakine R, Weber J. Analysis of aromatic delocalization: Individual molecular orbital contributions to nucleus-independent chemical shifts Journal of Physical Chemistry A. 107: 6470-6475. DOI: 10.1021/Jp035163Z  1
2003 Krishnamurty S, Heine T, Goursot A. Influence of dynamics on the structure and NMR chemical shift of a zeolite precursor Journal of Physical Chemistry B. 107: 5728-5732. DOI: 10.1021/Jp022686I  1
2003 Renold S, Heine T, Weber J, Meier PE. Nuclear magnetic resonance chemical shifts and paramagnetic field modifications in La2CuO4 Physical Review B - Condensed Matter and Materials Physics. 67: 245011-245018.  1
2002 Corminboeuf C, Fowler PW, Heine T. 13C NMR patterns of C36H2x fullerene hydrides Chemical Physics Letters. 361: 405-410. DOI: 10.1016/S0009-2614(02)00986-7  1
2002 Heine T, Zerbetto F. Dynamics of carbon clusters: Chemical equilibration of rings and bi-cyclic rings Chemical Physics Letters. 358: 359-367. DOI: 10.1016/S0009-2614(02)00383-4  1
2002 Corminbœuf C, Heine T, Weber J. 29Si NMR chemical shifts of silane derivatives Chemical Physics Letters. 357: 1-7. DOI: 10.1016/S0009-2614(02)00372-X  1
2001 Fowler PW, Heine T. Stabilisation of pentagon adjacencies in the lower fullerenes by functionalisation Journal of the Chemical Society, Perkin Transactions 2. 487-490. DOI: 10.1039/B009370J  1
2001 Heine T, Zerbetto F, Seifert G, Fowler PW. Isomers of C707 dimer Journal of Physical Chemistry A. 105: 1140-1143. DOI: 10.1021/Jp0036036  1
2001 Elstner M, Goursot A, Hajnal Z, Heine T, Weber J. 15-P-25 - Development of a tight-binding treatment for zeolites Studies in Surface Science and Catalysis. 135: 262. DOI: 10.1016/S0167-2991(01)81564-0  1
2001 Seifert G, Heine T, Fowler PW. Inorganic nanotubes and fullerenes structure and properties of hypothetical phosphorus fullerenes European Physical Journal D. 8: 341-343. DOI: 10.1007/S100530170125  1
2001 Heine T, Goursot A, Seifert G, Weber J. Performance of DFT for29Si NMR chemical shifts of silanes Journal of Physical Chemistry A. 105: 620-626.  1
2000 Stevenson S, Fowler PW, Heine T, Duchamp JC, Rice G, Glass T, Harich K, Hajdu E, Bible R, Dorn HC. A stable non-classical metallofullerene family. Nature. 408: 427-8. PMID 11100715 DOI: 10.1038/35044199  0.92
2000 Heine T, Zerbetto F, Seifert G, Fowler PW. 13C NMR patterns of odd-numbered C119 fullerenes Journal of Physical Chemistry A. 104: 3867-3868. DOI: 10.1021/Jp9940349  1
2000 Fowler PW, Heine T, Zerbetto F. Competition between even and odd fullerenes: C118, C119, and C120 Journal of Physical Chemistry A. 104: 9625-9629. DOI: 10.1021/Jp0019815  1
2000 Heine T, Bühl M, Fowler PW, Seifert G. Modelling the 13C NMR chemical shifts of C84 fullerenes Chemical Physics Letters. 316: 373-380. DOI: 10.1016/S0009-2614(99)01296-8  1
1999 Albertazzi E, Domene C, Fowler PW, Heine T, Seifert G, Van Alsenoy C, Zerbetto F. Pentagon adjacency as a determinant of fullerene stability Physical Chemistry Chemical Physics. 1: 2913-2918. DOI: 10.1039/A901600G  1
1999 Heine T, Fowler PW, Rogers KM, Seifert G. Structural and energetic parallels between hydrogenated and fluorinated fullerenes: C36X6 Journal of the Chemical Society. Perkin Transactions 2. 707-711. DOI: 10.1039/A900471H  1
1999 Heine T, Seifert G, Fowler PW, Zerbetto F. A tight-binding treatment for 13C NMR spectra of fullerenes Journal of Physical Chemistry A. 103: 8738-8746. DOI: 10.1021/Jp9923062  1
1999 Heine T, Fowler PW, Seifert G. C36: From dimer to bulk Solid State Communications. 111: 19-22. DOI: 10.1016/S0038-1098(99)00150-7  1
1999 Fowler PW, Heine T, Troisi A. Valencies of a small fullerene: Structures and energetics of C 24 H 2m Chemical Physics Letters. 312: 77-84. DOI: 10.1016/S0009-2614(99)00932-X  1
1999 Fowler PW, Heine T, Rogers KM, Sandall JPB, Seifert G, Zerbetto F. C 36 , a hexavalent building block for fullerene compounds and solids Chemical Physics Letters. 300: 369-378. DOI: 10.1016/S0009-2614(98)01385-2  1
1996 Fowler PW, Heine T, Mitchell D, Orlandi G, Schmidt R, Seifert G, Zerbetto F. Energetics of fullerenes with heptagonal rings Journal of the Chemical Society - Faraday Transactions. 92: 2203-2210. DOI: 10.1039/Ft9969202203  1
1996 Fowler PW, Heine T, Mitchell D, Schmidt R, Seifert G. Boron-nitrogen analogues of the fullerenes: The isolated-square rule Journal of the Chemical Society - Faraday Transactions. 92: 2197-2201. DOI: 10.1039/Ft9969202197  1
1996 Fowler PW, Heine T, Manolopoulos DE, Mitchell D, Orlandi G, Schmidt R, Seifert G, Zerbetto F. Energetics of fullerenes with four-membered rings Journal of Physical Chemistry. 100: 6984-6991. DOI: 10.1021/Jp9532226  1
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