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Top Articles

#TitleJournalYearCitations
1Graphite and Hexagonal Boron-Nitride have the Same Interlayer Distance. Why?Journal of Chemical Theory and Computation2012256
2Robust Superlubricity in Graphene/h-BN HeterojunctionsJournal of Physical Chemistry Letters2013184
3Solvent effects on the energy landscapes and folding kinetics of polyalanineProceedings of the National Academy of Sciences of the United States of America2001146
4Plasmonic Chiroptical Response of Silver Nanoparticles Interacting with Chiral Supramolecular AssembliesJournal of the American Chemical Society2012144
5Why Are Diphenylalanine-Based Peptide Nanostructures so Rigid? Insights from First Principles CalculationsJournal of the American Chemical Society2014136
6Accurate Prediction of the Electronic Properties of Low-Dimensional Graphene Derivatives Using a Screened Hybrid Density FunctionalAccounts of Chemical Research2011115
7Chiroptical Effects in Planar Achiral Plasmonic Oriented Nanohole ArraysNano Letters201284
8Nonlinear two-dimensional terahertz photon echo and rotational spectroscopy in the gas phaseProceedings of the National Academy of Sciences of the United States of America201681
9Interlayer commensurability and superlubricity in rigid layered materialsPhysical Review B201280
10Inter-layer potential for hexagonal boron nitrideJournal of Chemical Physics201472
11Relation between 2D/3D chirality and the appearance of chiroptical effects in real nanostructuresOptics Express201670
12Geometric versus topological clustering: An insight into conformation mappingOptics Express199769
13The Registry Index: A Quantitative Measure of Materials′ Interfacial CommensurabilityChemPhysChem201362
14Representing protein and peptide structures with parallel-coordinatesJournal of Computational Chemistry199757
15State Representation Approach for Atomistic Time-Dependent Transport Calculations in Molecular JunctionsJournal of Chemical Theory and Computation201456
16Interlayer Registry to Determine the Sliding Potential of Layered Metal Dichalcogenides: The Case of 2H-MoS2Journal of Physical Chemistry Letters201246
17Principal coordinate maps of molecular potential energy surfacesJournal of Computational Chemistry199845
18Effect of Conformational Constraints on the Topography of Complex Potential Energy SurfacesPhysical Review Letters199845
19Flexibility, Conformation Spaces, and BioactivityJournal of Physical Chemistry B200041
20Thermopower measurements on individual 30 nm nickel nanowiresNanotechnology200741
21Enzymatically Incorporated Genomic Tags for Optical Mapping of DNA‐Binding ProteinsAngewandte Chemie - International Edition201240
22Helix-coil transition of PrP106-126: Molecular dynamic studyProteins: Structure, Function and Bioinformatics200139
23Conformational polymorphism of wild-type and mutant prion proteins: Energy landscape analysisProteins: Structure, Function and Bioinformatics200237
24Molecule–Lead Coupling at Molecular Junctions: Relation between the Real- and State-Space PerspectivesJournal of Chemical Theory and Computation201533
25Effects of Edge Oxidation on the Structural, Electronic, and Magnetic Properties of Zigzag Boron Nitride NanoribbonsJournal of Chemical Theory and Computation201430
26Eigenvalue spectrum of the master equation for hierarchical dynamics of complex systemsPhysical Chemistry Chemical Physics200229
27Controlling the Electronic Properties of Nanodiamonds via Surface Chemical Functionalization: A DFT StudyJournal of Physical Chemistry C201428
28Magnetization Dynamics from Time-Dependent Noncollinear Spin Density Functional Theory CalculationsJournal of Chemical Theory and Computation201528
29Quantitative visualization of a macromolecular potential energy “funnel”Computational and Theoretical Chemistry199725
30Some new aspects of dendrimer applicationsJournal of Luminescence200524
31Edge Chemistry Effects on the Structural, Electronic, and Electric Response Properties of Boron Nitride Quantum DotsJournal of Physical Chemistry C201423
32Segmented metal nanowires as nanoscale thermocouplesNanotechnology200821
33Bismuth nanowires with very low lattice thermal conductivity as revealed by the 3ω methodNanotechnology201216
34Orientation dynamics of asymmetric rotors using random phase wave functionsPhysical Review A201514
35Fluorination Effects on the Structural Stability and Electronic Properties of sp3-type Silicon NanotubesJournal of Physical Chemistry C201313
36Structural stability and electronic properties of sp3 type silicon nanotubesJournal of Chemical Physics201212
37Real-space method for highly parallelizable electronic transport calculationsPhysical Review B201410
38Fabrication and characterization of “on-edge” molecular junctions for molecular electronicsApplied Physics Letters20078
39Effects of Partial Hydrogenation on the Structure and Electronic Properties of Boron Nitride NanotubesJournal of Physical Chemistry C20134
40The stabilization of a single domain in free-standing ferroelectric nanocrystalsJournal of Physics Condensed Matter20144
41Raman Binary Mapping of Iron Age Ostracon in an Unknown Material Composition and High‐Fluorescence Setting—A Proof of ConceptArchaeometry20193
42Elucidating the Contributions of Plasmon-Induced Excitons and Hot Carriers to the Photocurrent of Molecular JunctionsJournal of Physical Chemistry C20203
43Molecular ensemble junctions with inter-molecular quantum interferenceNature Communications20223
44Two-dimensional Terahertz Photon Echo and Rotational Spectroscopy in the Gas PhaseNature Communications20162
45Geometric versus topological clustering: An insight into conformation mappingNature Communications19971
46Fano interference in nanoscale bismuth constrictionsPhysical Review B20211
47Rücktitelbild: Enzymatically Incorporated Genomic Tags for Optical Mapping of DNA-Binding Proteins (Angew. Chem. 15/2012)Angewandte Chemie20120
48Back Cover: Enzymatically Incorporated Genomic Tags for Optical Mapping of DNA-Binding Proteins (Angew. Chem. Int. Ed. 15/2012)Angewandte Chemie - International Edition20120
49Towards graphene based ultrasensitive chemical detectors: Lithium anchoring of organic molecules on the surface of grapheneAngewandte Chemie - International Edition20130