| Year |
Citation |
Score |
| 2022 |
Heine T, Snurr RQ. A molecular flip-flop for separating heavy water. Nature. 611: 243-244. PMID 36352128 DOI: 10.1038/d41586-022-03558-y |
0.387 |
|
| 2020 |
Springer MA, Liu TJ, Kuc A, Heine T. Topological two-dimensional polymers. Chemical Society Reviews. PMID 32206766 DOI: 10.1039/C9Cs00893D |
0.337 |
|
| 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 |
0.35 |
|
| 2020 |
Park JW, Kim HS, Brumme T, Heine T, Yeom HW. Artificial relativistic molecules. Nature Communications. 11: 815. PMID 32041955 DOI: 10.1038/S41467-020-14635-Z |
0.357 |
|
| 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 |
0.305 |
|
| 2020 |
Melix P, Heine T. London Dispersion Governs the Interaction Mechanism of Small Polar and Non-Polar Molecules in Metal-Organic Frameworks Journal of Physical Chemistry C. 124: 11985-11989. DOI: 10.1021/Acs.Jpcc.0C02966 |
0.32 |
|
| 2020 |
Wulf T, Heine T. Small Crown-Ether Complexes as Molecular Models for Dihydrogen Adsorption in Undercoordinated Extraframework Cations in Zeolites Journal of Physical Chemistry C. 124: 9409-9415. DOI: 10.1021/Acs.Jpcc.0C02815 |
0.344 |
|
| 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 |
0.372 |
|
| 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 |
0.359 |
|
| 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 |
0.304 |
|
| 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 |
0.307 |
|
| 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 |
0.333 |
|
| 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 |
0.311 |
|
| 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 |
0.372 |
|
| 2019 |
Ehrling S, Senkovska I, Bon V, Evans JD, Petkov P, Krupskaya Y, Kataev V, Wulf T, Krylov A, Vtyurin A, Krylova S, Adichtchev S, Slyusareva E, Weiss MS, Büchner B, ... Heine T, et al. Crystal size versus paddle wheel deformability: selective gated adsorption transitions of the switchable metal–organic frameworks DUT-8(Co) and DUT-8(Ni) Journal of Materials Chemistry. 7: 21459-21475. DOI: 10.1039/C9Ta06781G |
0.326 |
|
| 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 |
0.358 |
|
| 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 |
0.319 |
|
| 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 |
0.773 |
|
| 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 |
0.338 |
|
| 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 |
0.32 |
|
| 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 |
0.303 |
|
| 2018 |
Ma Y, Kou L, Huang B, Dai Y, Heine T. Two-dimensional ferroelastic topological insulators in single-layer Janus transition metal dichalcogenides
MSSe(M=Mo,W) Physical Review B. 98. DOI: 10.1103/Physrevb.98.085420 |
0.321 |
|
| 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 |
0.303 |
|
| 2018 |
Ahmad S, Miró P, Audiffred M, Heine T. Tuning the electronic structure of graphene through alkali metal and halogen atom intercalation Solid State Communications. 272: 22-27. DOI: 10.1016/J.Ssc.2018.01.002 |
0.657 |
|
| 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 |
0.577 |
|
| 2018 |
Wulf T, Heine T. Toward separation of hydrogen isotopologues by exploiting zero‐point energy difference at strongly attractive adsorption site models International Journal of Quantum Chemistry. 118. DOI: 10.1002/Qua.25545 |
0.347 |
|
| 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 |
0.318 |
|
| 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 |
0.383 |
|
| 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 |
0.349 |
|
| 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 |
0.336 |
|
| 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 |
0.311 |
|
| 2017 |
Sicilia E, Mazzone G, Pérez-González A, Pirillo J, Galano A, Heine T, Russo N. Direct and cluster-assisted dehydrogenation of methane by Nb(+) and Ta(+): a theoretical investigation. Physical Chemistry Chemical Physics : Pccp. PMID 28604858 DOI: 10.1039/C7Cp01833A |
0.323 |
|
| 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 |
0.312 |
|
| 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 |
0.327 |
|
| 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 |
0.328 |
|
| 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 |
0.337 |
|
| 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 |
0.301 |
|
| 2017 |
Weinrauch I, Savchenko I, Denysenko D, Souliou SM, Kim HH, Le Tacon M, Daemen LL, Cheng Y, Mavrandonakis A, Ramirez-Cuesta AJ, Volkmer D, Schütz G, Hirscher M, Heine T. Capture of heavy hydrogen isotopes in a metal-organic framework with active Cu(I) sites. Nature Communications. 8: 14496. PMID 28262794 DOI: 10.1038/Ncomms14496 |
0.308 |
|
| 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 |
0.35 |
|
| 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 |
0.571 |
|
| 2017 |
Chandra S, Roy Chowdhury D, Addicoat M, Heine T, Paul A, Banerjee R. Molecular Level Control of the Capacitance of Two-Dimensional Covalent Organic Frameworks: Role of Hydrogen Bonding in Energy Storage Materials Chemistry of Materials. 29: 2074-2080. DOI: 10.1021/Acs.Chemmater.6B04178 |
0.31 |
|
| 2017 |
Savchenko I, Gu B, Heine T, Jakowski J, Garashchuk S. Nuclear quantum effects on adsorption of H2 and isotopologues on metal ions Chemical Physics Letters. 670: 64-70. DOI: 10.1016/J.Cplett.2016.12.069 |
0.332 |
|
| 2017 |
Zhu YP, Jing Y, Vasileff A, Heine T, Qiao S. 3D Synergistically Active Carbon Nanofibers for Improved Oxygen Evolution Advanced Energy Materials. 7: 1602928. DOI: 10.1002/Aenm.201602928 |
0.326 |
|
| 2016 |
Rüger R, Niehaus T, van Lenthe E, Heine T, Visscher L. Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding. The Journal of Chemical Physics. 145: 184102. PMID 27846673 DOI: 10.1063/1.4966918 |
0.31 |
|
| 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 |
0.363 |
|
| 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 |
0.341 |
|
| 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 |
0.743 |
|
| 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 |
0.712 |
|
| 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 |
0.361 |
|
| 2016 |
Rüger R, van Lenthe E, Heine T, Visscher L. Tight-binding approximations to time-dependent density functional theory - A fast approach for the calculation of electronically excited states. The Journal of Chemical Physics. 144: 184103. PMID 27179467 DOI: 10.1063/1.4948647 |
0.315 |
|
| 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 |
0.723 |
|
| 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 |
0.326 |
|
| 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 |
0.31 |
|
| 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 |
0.702 |
|
| 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 |
0.32 |
|
| 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 |
0.311 |
|
| 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 |
0.322 |
|
| 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 |
0.707 |
|
| 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 |
0.395 |
|
| 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 |
0.301 |
|
| 2016 |
Ma Y, Kou L, Dai Y, Heine T. Proposed two-dimensional topological insulator in SiTe Physical Review B. 94. DOI: 10.1103/Physrevb.94.201104 |
0.346 |
|
| 2016 |
Ma Y, Kou L, Dai Y, Heine T. Two-dimensional topological insulators in group-11 chalcogenide compounds:M2Te(M=Cu,Ag) Physical Review B. 93. DOI: 10.1103/Physrevb.93.235451 |
0.328 |
|
| 2016 |
Ma Y, Kou L, Li X, Dai Y, Heine T. Two-dimensional transition metal dichalcogenides with a hexagonal lattice: Room-temperature quantum spin Hall insulators Physical Review B. 93. DOI: 10.1103/Physrevb.93.035442 |
0.334 |
|
| 2016 |
Soares Jr AL, Dos Santos EC, Morales-García A, Heine T, De Abreu HA, Duarte HA. Two-dimensional crystal CuS—electronic and structural properties 2d Materials. 4: 015041. DOI: 10.1088/2053-1583/aa516e |
0.53 |
|
| 2016 |
Liu L, Moreno D, Osorio E, Castro AC, Pan S, Chattaraj PK, Heine T, Merino G. Structure and bonding of IrB12−: converting a rigid boron B12 platelet to a Wankel motor Rsc Advances. 6: 27177-27182. DOI: 10.1039/C6Ra02992B |
0.33 |
|
| 2016 |
Ma Y, Kou L, Li X, Dai Y, Heine T. Room temperature quantum spin Hall states in two-dimensional crystals composed of pentagonal rings and their quantum wells Npg Asia Materials. 8: e264-e264. DOI: 10.1038/Am.2016.51 |
0.312 |
|
| 2016 |
Liu X, Wahiduzzaman M, Oliveira AF, Heine T, Salahub DR. Density-functional-based tight-binding parameterization of Mo, C, H, O and Si for studying hydrogenation reactions on molybdenum carbide Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1920-Y |
0.343 |
|
| 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 |
0.737 |
|
| 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 |
0.315 |
|
| 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 |
0.3 |
|
| 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 |
0.61 |
|
| 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 |
0.309 |
|
| 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 |
0.362 |
|
| 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 |
0.345 |
|
| 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 |
0.329 |
|
| 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 |
0.614 |
|
| 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 |
0.475 |
|
| 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 |
0.32 |
|
| 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 |
0.301 |
|
| 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 |
0.301 |
|
| 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 |
0.371 |
|
| 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 |
0.618 |
|
| 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 |
0.342 |
|
| 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 |
0.363 |
|
| 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 |
0.409 |
|
| 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 |
0.362 |
|
| 2015 |
Kuc A, Heine T, Kis A. Electronic properties of transition-metal dichalcogenides Mrs Bulletin. 40: 577-584. DOI: 10.1557/Mrs.2015.143 |
0.333 |
|
| 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 |
0.351 |
|
| 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 |
0.304 |
|
| 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 |
0.333 |
|
| 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 |
0.303 |
|
| 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 |
0.369 |
|
| 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 |
0.53 |
|
| 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 |
0.793 |
|
| 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 |
0.315 |
|
| 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 |
0.323 |
|
| 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 |
0.707 |
|
| 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 |
0.65 |
|
| 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 |
0.764 |
|
| 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 |
0.661 |
|
| 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 |
0.757 |
|
| 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 |
0.325 |
|
| 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 |
0.321 |
|
| 2014 |
Zibouche N, Kuc A, Miró P, Heine T. Noble-Metal Chalcogenide Nanotubes Inorganics. 2: 556-564. DOI: 10.3390/inorganics2040556 |
0.73 |
|
| 2014 |
Zibouche N, Ghorbani-Asl M, Heine T, Kuc A. Electromechanical Properties of Small Transition-Metal Dichalcogenide Nanotubes Inorganics. 2: 155-167. DOI: 10.3390/inorganics2020155 |
0.738 |
|
| 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 |
0.75 |
|
| 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 |
0.327 |
|
| 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 |
0.328 |
|
| 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 |
0.575 |
|
| 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 |
0.329 |
|
| 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 |
0.719 |
|
| 2014 |
Miró P, Han JH, Cheon J, Heine T. Hexagonale Übergangsmetallchalkogenid-Nanoflocken mit ausgeprägtem lateralen Quanten-Confinement Angewandte Chemie. 126: 12833-12837. DOI: 10.1002/Ange.201404704 |
0.763 |
|
| 2014 |
Miró P, Ghorbani‐Asl M, Heine T. Mehr als MoS2: zweidimensionale Edelmetalldichalkogenide Angewandte Chemie. 126: 3059-3062. DOI: 10.1002/Ange.201309280 |
0.582 |
|
| 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 |
0.752 |
|
| 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 |
0.31 |
|
| 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 |
0.537 |
|
| 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 |
0.304 |
|
| 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 |
0.75 |
|
| 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 |
0.753 |
|
| 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 |
0.737 |
|
| 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 |
0.615 |
|
| 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 |
0.325 |
|
| 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 |
0.653 |
|
| 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 |
0.351 |
|
| 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 |
0.739 |
|
| 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 |
0.76 |
|
| 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 |
0.32 |
|
| 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 |
0.492 |
|
| 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 |
0.368 |
|
| 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 |
0.363 |
|
| 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 |
0.587 |
|
| 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 |
0.638 |
|
| 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 |
0.361 |
|
| 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 |
0.302 |
|
| 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 |
0.762 |
|
| 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 |
0.737 |
|
| 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 |
0.327 |
|
| 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 |
0.356 |
|
| 2012 |
Islas R, Heine T, Merino G. The induced magnetic field. Accounts of Chemical Research. 45: 215-28. PMID 21848282 DOI: 10.1021/Ar200117A |
0.347 |
|
| 2012 |
Zibouche N, Kuc A, Heine T. From layers to nanotubes: Transition metal disulfides TMS2 The European Physical Journal B. 85. DOI: 10.1140/Epjb/E2011-20442-1 |
0.77 |
|
| 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 |
0.766 |
|
| 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 |
0.513 |
|
| 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 |
0.3 |
|
| 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 |
0.793 |
|
| 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 |
0.51 |
|
| 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 |
0.747 |
|
| 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 |
0.772 |
|
| 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 |
0.76 |
|
| 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 |
0.513 |
|
| 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 |
0.553 |
|
| 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 |
0.329 |
|
| 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 |
0.507 |
|
| 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 |
0.682 |
|
| 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 |
0.336 |
|
| 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 |
0.689 |
|
| 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 |
0.321 |
|
| 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 |
0.372 |
|
| 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 |
0.452 |
|
| 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 |
0.332 |
|
| 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 |
0.66 |
|
| 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 |
0.685 |
|
| 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 |
0.569 |
|
| 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 |
0.57 |
|
| 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 |
0.484 |
|
| 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 |
0.582 |
|
| 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 |
0.509 |
|
| 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 |
0.317 |
|
| 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 |
0.32 |
|
| 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 |
0.597 |
|
| 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 |
0.649 |
|
| 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 |
0.541 |
|
| 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 |
0.485 |
|
| 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 |
0.669 |
|
| 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 |
0.595 |
|
| 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 |
0.315 |
|
| 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 |
0.487 |
|
| 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 |
0.529 |
|
| 2006 |
Heine T, Corminboeuf C, Grossmann G, Haeberlen U. Magnetische Abschirmtensoren der Protonen in Benzol – vom Einzelmolekül zum Kristall Angewandte Chemie. 118: 7450-7454. DOI: 10.1002/Ange.200601557 |
0.62 |
|
| 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 |
0.673 |
|
| 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 |
0.482 |
|
| 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 |
0.488 |
|
| 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 |
0.618 |
|
| 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 |
0.508 |
|
| 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 |
0.672 |
|
| 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 |
0.507 |
|
| 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 |
0.475 |
|
| 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 |
0.481 |
|
| 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 |
0.356 |
|
| 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 |
0.663 |
|
| 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 |
0.678 |
|
| 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 |
0.579 |
|
| 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 |
0.48 |
|
| 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 |
0.471 |
|
| 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 |
0.579 |
|
| 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 |
0.603 |
|
| 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+ |
0.649 |
|
| 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 |
0.484 |
|
| 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 |
0.675 |
|
| 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 |
0.327 |
|
| 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 |
0.477 |
|
| 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 |
0.671 |
|
| 2004 |
Merino G, Heine T, Seifert G. Cover Picture: The Induced Magnetic Field in Cyclic Molecules (Chem. Eur. J. 17/2004) Chemistry - a European Journal. 10: 4095-4095. DOI: 10.1002/Chem.200490058 |
0.445 |
|
| 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 |
0.683 |
|
| 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 |
0.617 |
|
| 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 |
0.556 |
|
| 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 |
0.483 |
|
| 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 |
0.615 |
|
| 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 |
0.699 |
|
| 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 |
0.314 |
|
| 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 |
0.613 |
|
| 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 |
0.317 |
|
| 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 |
0.466 |
|
| 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 |
0.47 |
|
| 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 |
0.474 |
|
| 2001 |
Heine T, Goursot A, Seifert G, Weber J. Performance of DFT for29Si NMR Chemical Shifts of Silanes The Journal of Physical Chemistry A. 105: 620-626. DOI: 10.1021/Jp002495K |
0.592 |
|
| 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 |
0.494 |
|
| 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 |
0.524 |
|
| 2001 |
Seifert G, Heine T, Fowler P. Inorganic nanotubes and fullerenes The European Physical Journal D. 16: 341-343. DOI: 10.1007/s100530170125 |
0.372 |
|
| 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 |
0.509 |
|
| 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 |
0.469 |
|
| 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 |
0.312 |
|
| 2000 |
Haugk M, Elsner J, Frauenheim T, Staab T, Latham C, Jones R, Leipner H, Heine T, Seifert G, Sternberg M. Structures, Energetics and Electronic Properties of Complex III—V Semiconductor Systems Physica Status Solidi (B). 217: 473-511. DOI: 10.1002/(Sici)1521-3951(200001)217:1<473::Aid-Pssb473>3.0.Co;2-N |
0.522 |
|
| 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 |
0.593 |
|
| 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 |
0.578 |
|
| 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 |
0.5 |
|
| 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 |
0.612 |
|
| 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 |
0.474 |
|
| 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 |
0.512 |
|
| 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 |
0.49 |
|
| 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 |
0.473 |
|
| 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 |
0.495 |
|
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