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Publications

Citation Metrics (D. Sebastiani) via via Google Scholar

2025

• Ch. Kirsch, Ch. Dreßler, D. Sebastiani
  Li⁺ diffusion in crystalline lithium silicides: influence of intrinsic point defects
  J. Phys. Energy 2025, 7   

2024

• M. Reimann, Ch. Kirsch, D. Sebastiani, M. Kaupp
  Rydberg electron stabilizes the charge localized state of the diamine cation
  Nat Commun 15, 293 (2024)   
• A. Künzel-Tenner, Ch. Kirsch, O. Dolynchuk, L. Rößner, M. Wach, F. Kempe, Th. von Unwerth, A. Lederer, D. Sebastiani, M. Armbrüster, M. Sommer*
  Proton-Conducting Membranes from Polyphenylenes Containing Armstrong’s Acid
  Macromolecules 2024, 57, 3, 1238–1247   
• E. Roos, C. Gradaus, D. Sebastiani, M. Brehm
  A force field for the solubility of cellulose in DMSO/Ionic liquids
  Cellulose 2024, 31, 4793–4815   
• Th. Kunze, Ch. Dreßler, Ch. Lauer, W. Paul, D. Sebastiani
  Reverse Mapping of Coarse Grained Polyglutamine Conformations from PRIME20 Sampling
  ChemPhysChem 2024, 25, e202300521   
• T. Hanke, A. L. Upterworth, D. Sebastiani
  Explicit Configurational Entropy of Mixing in Molecular Dynamics Simulations
  J. Phys. Chem. Lett. 2024, 15, 45, 11320–11327   
• Th. Kunze, Ch. Lauer, Ch. Dreßler, D. Sebastiani
  Assignment of a Physical Energy Scale for the Dimensionless Interaction Energies within the PRIME20 Peptide Model
  ChemPhysChem 2024, 25   
• R. Kiani, H. Sheng, T. Held, O. Löhmann, S. Risse, D. Sebastiani, P. Partovi-Azar
  Toward Ab initio Simulation of Operando Raman Spectroscopy: Application to Sulfur/Carbon Copolymer Cathodes in Li-S Batteries
  ChemRxiv, Preprint   
• R. Kiani, H. Sheng, T. Held, O. Löhmann, S. Risse, D. Sebastiani, P. Partovi-Azar
  Ab Initio Simulation of Raman Fingerprints of Sulfur/Carbon Copolymer Cathodes During Discharge of Li−S Batteries
  ChemPhysChem 2024   
• L. Kalder, A. Olgo, J. Lührs, T. Romann, R. Härmas, J. Aruväli, P. Partovi-Azar, A. Petzold, E. Lust, E. Härk
  Empirical correlation of quantified hard carbon structural parameters with electrochemical properties for sodium-ion batteries using a combined WAXS and SANS analysis
  Energy Storage Materials 2024, 67, 103272   

2023

• J. Radicke, E. Roos, D. Sebastiani, M. Brehm, J. Kressler
  Lactate-based ionic liquids as chiral solvents for cellulose
  J Polym Sci. 2023, 61, 372–384   
• Y Schütze, D. Gayen, K. Palczynski, R. de Oliveira Silva, Y. Lu, M. Tovar, P. Partovi-Azar, A., .J. Dzubiella´
  How Regiochemistry Influences Aggregation Behavior and Charge Transport in Conjugated Organosulfur Polymer Cathodes for Lithium–Sulfur Batteries
  ACS Nano 2023, 17, 8, 7889–7900   
• E. Roos, D. Sebastiani, M. Brehm
  A force field for bio-polymers in ionic liquids (BILFF) – part 2: cellulose in [EMIm][OAc]/water mixtures
  Phys. Chem. Chem. Phys., 2023, 25, 8755-8766   
• Th. Kunze, Ch. Dreßler, D. Sebastiani
  Secondary Structure Formation in Hybrid Synthetic/Peptide Polymers: Insights from Molecular Dynamics Simulations
  Macromol. Theory Simul., 2023, 32, 2200070   
• M.-A. Codescu, Th. Kunze, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E. T. J. Nibbering
  Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole
  J. Phys. Chem. Lett. 2023, 14, 20, 4775–4785   
• Ch. Dreßler, J. Hänseroth, D. Sebastiani
  Coexistence of Cationic and Anionic Phosphate Moieties in Solids: Unusual but Not Impossible
  J. Phys. Chem. Lett. 2023, 14, 32, 7249–7255   
• E. Roos, D. Sebastiani, M. Brehm
  BILFF: All-Atom Force Field for Modeling Triazolium- and Benzoate-Based Ionic Liquids
  Molecules 2023, 28(22), 7592   
• R. Kiani, M. Steimecke, M. Alqaisi, M. Bron, D. Sebastiani, P. Partovi-Azar
  Characterization of sulfur/carbon copolymer cathodes for Li–S batteries: a combined experimental and ab initio Raman spectroscopy study
  RSC Adv., 2023,13, 27756-27763   
• P. Partovi-Azar
  Efficient method for estimating the dynamics of the full polarizability tensor during ab initio molecular dynamics simulations
  Phys. Rev. B 108, 235157, 2023   

2022

• R. Kiani,.D. Sebastiani, P. Partovi-Azar
  On the Structure of Sulfur/1,3-Diisopropenylbenzene Co-Polymer Cathodes for Li-SBatteries: Insights from Density-Functional Theory Calculations
  ChemPhysChem 2022, 23, e20210051   
• Ch, Kirsch, Ch. Dreßler, D. Sebastiani
  Atomistic Diffusion Pathways of Lithium Ions in Crystalline Lithium Silicides from ab Initio Molecular Dynamics Simulations
  J. Phys. Chem. C 2022, 126, 29, 12136–12149   
• Y. Yang, J. Cheramy, M. Brehm, Y. Xu
  Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab Initio Molecular Dynamics Simulations
  ChemPhysChem, 2022, 23, e202200161   
• T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, B. Kirchner
  Cluster Analysis in Liquids: A Novel Tool in TRAVIS
  J. Chem. Inf. Model. 2022, 62, 22, 5634–5644   
• S. Taherivardanjani, J. Blasius, M. Brehm, R. Dötzer, B. Kirchner
  Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and Its Phosphorus Derivatives
  J. Phys. Chem. A 2022, 126, 40, 7070–7083   
• P. Partovi-Azar
  Sulfur/Polyacrylonitrile-Based N-Terminated Graphene Nanoribbon Cathodes for Li-S Batteries
  Phys. Rev. Applied, 2022, 18, 044072   
• J. Radicke, E. Roos, D. Sebastiani, M. Brehm, J. Kressler
  Lactate-based ionic liquids as chiral solvents for cellulose
  JPolymSci, 2022, 1–13   

2021

• S. Altmayer, S. Jähnigen, L. Köhler, Ch. Wiebeler, C. Song, D. Sebastiani, J. Matysik
  Hydrogen Bond between a Tyrosine Residue and the C-Ring Propionate Has a Direct Influence on Conformation and Absorption of the Bilin Cofactor in Red/Green Cyanobacteriochromes
  J. Phys. Chem. B 2021, 125, 5, 1331–1342   
• Ch. Dreßler, D. Sebastiani
  Polarization Energies from Effcient Representation of the
  Linear Density–Density Response Function
  Adv. Theory Simul. 2021, 4, 2000260   
• M.-A. Codescu, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E. T. J. Nibbering
  Switching between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction between 7-Hydroxyquinoline and Formate
  J. Phys. Chem. A 2021, 125, 9, 1845–1859   
• E. Roos, M. Brehm
  A force field for bio-polymers in ionic liquids (BILFF) – part 1: [EMIm][OAc]/water mixtures
  Phys. Chem. Chem. Phys., 2021, 23, 1242-1253   
• S. Jähnigen, D. Sebastiani, R. Vuilleumier
  The important role of non-covalent interactions for the vibrational circular dichroism of lactic acid in aqueous solution
  Phys. Chem. Chem. Phys., 2021, 23, 17232–17241   
• P. Partovi-Azar, D. Sebastiani
  Minimal Optimized Effective Potentials for Density Functional Theory Studies on Excited-State Proton Dissociation
  Micromachines 2021, 12, 679   
• A. Triolo, M. Enrica Di Pietro, A. Mele, F. Lo Celso, M. Brehm, V. Di Lisio, A. Martinelli, P. Chater, O. Russina
  Liquid structure and dynamics in the choline acetate:urea 1:2 deep eutectic solvent
  J. Chem. Phys. 2021, 154, 244501   
• A. Triolo, F. Lo Celso, M. Brehm, V. Di Lisio, O. Russina
  Liquid structure of a choline chloride-water natural deep eutectic solvent: A molecular dynamics characterization
  Journal of Molecular Liquids, 2021, 331, 115750   
• S. Roy, M. Brehm, S. Sharma, F. Wu, D. S. Maltsev, P. Halstenberg, L. C. Gallington, S. M. Mahurin, S. Dai, A. S. Ivanov, C. J. Margulis, V. S. Bryantsev
  Unraveling Local Structure of Molten Salts via X-ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics
  J. Phys. Chem. B 2021, 125, 22, 5971–5982   
• M. Brehm, M. Thomas
  Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations
  Molecules 2021, 26(7), 1875   
• M. Mukherjee, D. Tripathi, M. Brehm, Ch. Riplinger, A. K. Dutta
  Efficient EOM-CC-based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study
  J. Chem. Theory Comput. 2021, 17, 1, 105–116   
• P. Partovi-Azar, T. D. Kühne
  Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase
  Micromachines 2021, 12(10), 1212   
• C. Huang, J. Cheng, W. Su, P. Partovi-Azar, L. Kuo, M. Tsai, T. A. Zegeye, M. Lin, S. Panahian Jand, T. Chan, N. Wu, P. Kaghazchi, H. Dai, P. M. Bieker, B. Hwang
  Origin of shuttle-free sulfurized polyacrylonitrile in lithium-sulfur batteries
  Journal of Power Sources, 2021, 492, 229508   
• C. Dietrich, J. Wissel, O. Lorenz, A. H. Khan, M. Bertmer, S. Khazaei, D. Sebastiani, J. Matysik
  The relation between crystal structure and the occurrence of quantum-rotor-induced polarization
  Magn. Reson., 2021 2, 751–763   

2020

• L. K. Scarbath-Evers, R. Hammer, D. Golze, M. Brehm, D. Sebastiani, W. Widdra
  From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth
  Nanoscale, 2020,12, 3834-3845   
• Ch. Dressler, D. Sebastiani
  Reduced eigensystem representation of the linear densitydensity response function
  Int J Quantum Chem. 2020, 120; e26085   
• Ch. Dreßler, G. Kabbe, M. Brehm, D. Sebastiani
  Dynamical matrix propagator scheme for large-scale proton dynamics simulations
  J. Chem. Phys. 2020, 152, 114114   
• Ch. Dreßler, G. Kabbe, M. Brehm, D. Sebastian
  Exploring non-equilibrium molecular dynamics of mobile protons in the solid acid CsH₂PO₄ at the micrometer and microsecond scale
  J. Chem. Phys. 2020, 152, 164110   
• Ch. Dreßler,  D. Sebastiani
  Effect of anion reorientation on proton mobility in the solid acids family CsH_yXO₄ (X = S, P, Se, y = 1, 2) from ab initio molecular dynamics simulations
  Phys. Chem. Chem. Phys., 2020, Advance Article   
• P. Partovi‐Azar, D. Sebastiani
  Optimized effective potentials to increase the accuracy of approximate proton transfer energy calculations in the excited state
  J. Chem. Phys., 2020, 152, 064101   
• Ch. Peschel, Ch. Dreßler, D. Sebastiani
  ab-Initio Study of Hydrogen Bond Networks in 1,2,3-Triazole Phases
  Molecules 2020, 25(23), 5722   
• S. Jähnigen, D. Sebastiani
  Carbon Atoms Speaking Out: How the Geometric Sensitivity of ¹³C Chemical Shifts Leads to Understanding the Colour Tuning of Phycocyanobilin in Cph1 and AnPixJ
  Molecules 2020, 25(23), 5505   
• M. Brehm, J. Radicke, M. Pulst, F. Shaabani, D. Sebastiani, J. Kressler
  Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions
  Molecules 2020, 25(15), 3539   
• M. Brehm, M. Thomas, S. Gehrke, B. Kirchner
  TRAVIS—A free analyzer for trajectories from molecular simulation
  J. Chem. Phys. 2020, 152, 164105   
• J. Hunold, J. Eisermann, M. Brehm, D. Hinderberger
  Characterization of Aqueous Lower-Polarity Solvation Shells Around Amphiphilic 2,2,6,6-Tetramethylpiperidine-1-oxyl Radicals in Water
  J. Phys. Chem. B 2020, 124, 39, 8601–8609   
• M. Weiß, M. Brehm
  Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence
  Molecules 2020, 25(24), 5861   

2019

• M. Ekimova, F. Hoffmann, G. Bekçioğlu-Neff, A. Rafferty, O. Kornilov, E. Nibbering, D. Sebastiani
  Ultrafast Proton Transport between a Hydroxy Acid and a Nitrogen Base along Solvent Bridges Governed by the Hydroxide/Methoxide Transfer Mechanism
  J. Am. Chem. Soc.2019, 141, 37, 14581-14592   
• L. Scarbath-Evers, M. Todorović, D. Golze, R. Hammer, W. Widdra, D. Sebastiani, P. Rinke
  Gold diggers: Altered reconstruction of the gold surface by physisorbed aromatic oligomers
  Phys. Rev. Materials 3, 2019, 011601(R)   
• Ch. Dreßler, A. Scherrer, P. Ahlert, D. Sebastiani
  Efficient representation of the linear density‐density response function
  J. Comput. Chem. 2019, 40, 2712–2721   
• M. Brehm, M. Pulst, J. Kressler, D. Sebastiani
  Triazolium-Based Ionic Liquids: A Novel Class of Cellulose Solvents
  J. Phys. Chem. B, 2019, 123, 18, 3994-4003   
• M. Wagner, C. Dreßler, F. P. Lohmann-Richters, K. Hanus, D. Sebastiani, A. Varga, B. Abel
  Mechanism of ion conductivity through polymer-stabilized CsH2PO4 nanoparticular layers from experiment and theory
  J. Mater. Chem. A, 2019,7, 27367-27376   
• P. Partovi‐Azar, D. Sebastiani
  Mechanism of Lithium Cation Hopping between Tetragonal Thiophene Cages
  Batteries & Supercaps 2019, 2, 695–700   

2018

• U. Cerajewski, J. Träger, S. Henkel, A. H. Roos, M. Brehm, D. Hinderberger
  Nanoscopic structures and molecular interactions leading to a dystectic and two eutectic points in [EMIm][Cl]/urea mixtures
  Phys. Chem. Chem. Phys., 2018, 20, 29591-29600   
• M. Brehm, M. Thomas
  An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data
  J. Chem. Inf. Model., 2018, 58 (10), 2092–2107   
• S. Jähnigen, A. Scherrer, R. Vuilleumier, D. Sebastiani
  Chiral Crystal Packing Induces Enhancement of Vibrational Circular Dichroism
  Angewandte Chemie, 2018, 57, 1-6   
• S. Pylaeva, A. Böker, H. Elgabarty, W. Paul, D. Sebastiani
  The conformational ensemble of polyglutamine-14 chains: specific influence of solubility tail and chromophores
  ChemPhysChem 2018, 19, 2931–2937   
• S. Pylaeva, M. Brehm, D. Sebastiani
  Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effect
  Sci. Rep. 2018, 8:13626   
• P. Ahlert, A. Scherrer, Ch. Dressler, D. Sebastiani
  Iterative approach for the moment representation of the density-density response function
  Eur. Phys. J. B,2018, 91, 94   
• A. Bohle, D. Dudenko, N. Koenen, D. Sebastiani, S. Allard, U. Scherf, H. W. Spiess, M. R. Hansen
  A Generalized Packing Model for Bulk Crystalline Regioregular Poly(3‐alkylthiophenes) with Extended Side Chains
  Macromol. Chem. Phys. 2018, 219, 1700266   
• A. Hoefling, D. Thien Nguyen, P. Partovi-Azar, D. Sebastiani, P. Theato, Seung-Wan Song, Young Joo Lee
  Mechanism for the Stable Performance of Sulfur-Copolymer Cathode in Lithium–Sulfur Battery Studied by Solid-State NMR Spectroscopy
  Chem. Mater., 2018, 30 (9), 2915–2923   
• M. Brehm, D. Sebastiani
  Simulating structure and dynamics in small droplets of 1-ethyl-3-methylimidazolium acetate
  J. Chem. Phys., 2018, 148, 193802   
• K. Le Barbu-Debus, A. Scherrer, A. Bouchet, D. Sebastiani, R. Vuilleumier, A. Zehnacker
  Effect of puckering motion and hydrogen bond formation on the vibrational circular dichroism spectrum of a flexible molecule: the case of (S)-1-indanol
  Phys. Chem. Chem. Phys., 2018, 20, 14635-14646   
• Daniel Sebastiani
  Ab-Initio Molecular Dynamics Simulations and Calculations of Spectroscopic Parameters in Hydrogen-Bonding Liquids in Confinement (Projekt 8)
  Zeitschrift für Physikalische Chemie, 2018, 232, 7-8, 973   
• T. Watermann, D. Sebastiani
  Liquid Water Confined in Cellulose with Variable Interfacial Hydrophilicity
  Zeitschrift für Physikalische Chemie, 2018, 232, 7-8, 989   
• S. Gehrke, M. von Domaros, R. Clark, O. Hollóczki, M. Brehm, T. Welton, A. Luzare, B. Kirchner
  Structure and lifetimes in ionic liquids and their mixtures
  Faraday Discuss., 2018,206, 219-245   

2017

• G. F. v. Rudorff, T. Watermann, X.-Y. Guo, D. Sebastiani
  Conformational Space of a Polyphilic Molecule with a Fluorophilic Side Chain Integrated in a DPPC Bilayer
  J. Com. Chem., 2017, 38 (9), pp 576–583   
• M. Pulst, H. Elgabarty, D. Sebastiani and J. Kressler
  The annular tautomerism of lithium 1,2,3-triazolate
  New J. Chem., 2017, 41, 1430-1435   
• B. Koeppe, S. A. Pylaeva, C. Allolio, D. Sebastiani, E. T. J. Nibbering, G. S. Denisov, H.-H. Limbache and P. M. Tolstoy
  Polar solvent fluctuations drive proton transfer in hydrogen bonded complexes of carboxylic acid with pyridines: NMR, IR and ab initio MD study
  Phys. Chem. Chem. Phys., 2017, 19, 1010-1028   
• F. Hoffmann, Da-Wei Li, D. Sebastiani and R. Brüschweiler
  Improved Quantum Chemical NMR Chemical Shift Prediction of Metabolites in Aqueous Solution toward the Validation of Unknowns
  J. Phys. Chem. A, 2017, Article ASAP   
• L. Scarbath-Evers, S. Jahnigen, H.  Elgabarty, C. Song, R. Narikawa, J. Matysik, D. Sebastiani
  Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy
  Phys. Chem. Chem. Phys., 2017, 19, 13882-1389   
• S. Pylaeva, K.L. Ivanov, M. Baldus, D. Sebastiani, H. Elgabarty
  Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids
  J. Phys. Chem. Lett., 2017, 8 (10), pp 2137–2142   
• A. Scherrer, F. Agostini, D. Sebastiani, E. K. U. Gross, R. Vuilleumier
  On the Mass of Atoms in Molecules: Beyond the Born-Oppenheimer Approximation
  Phys. Rev. X, 7, 3, 2017   
• M. Brehm, G. Saddiq, T. Watermann, D. Sebastiani
  Influence of Small Fluorophilic and Lipophilic Organic Molecules on
  Dipalmitoylphosphatidylcholine Bilayers
  J. Phys. Chem. B 2017, 121, 8311−8321   
• F. Hoffmann, J.  Adler, B.  Chandra, K.  R.  Mote, G.  Bekçioğlu-Neff, D.  Sebastiani, D.  Huster
  Perturbation of the F19-L34 Contact in Amyloid β (1-40) Fibrils Induces Only Local Structural Changes but Abolishes Cytotoxicity
  J.Phys.Chem.Lett. 2017, 8, 4740-4745   
• S. Pylaeva, H. Elgabarty, D. Sebastiani, P. M. Tolstoy
  Symmetry and dynamics of FHF− anion in vacuum, in CD₂Cl₂ and in CCl₄. Ab initio MD study of fluctuating solvent–solute hydrogen and halogen bonds
  Phys. Chem. Chem. Phys, 2017, 19, 26107-26120   
• X.-Y. Guo, C. Peschel, T. Watermann, G. von Rudorff, D. Sebastiani
  Cluster Formation of Polyphilic Molecules Solvated in a DPPC Bilayer
  Polymers 2017, 9(10), 488   
• C. Peschel, M. Brehm, D. Sebastiani
  Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7)
  Polymers 2017, 9(9), 445   
• G. Kabbe, C. Dreßler and D. Sebastiani
  Proton mobility in aqueous systems: combining ab initio accuracy with millisecond timescales
  Phys. Chem. Chem. Phys., 2017,  19, 28604-28609   
• S. Khazaei, D. Sebastiani.
  Tunneling of coupled methyl quantum rotors in 4-methylpyridine: Single rotor potential versus coupling interaction
  J. Chem. Phys. 2017, 147, 194303   
• M. Brehm and M. Thomas
  Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations
  J. Phys. Chem. Lett., 2017, 8 (14), pp 3409–3414   

2016

• G. Bekçioğlu-Neff, C. Allolio, Y. S. Desmukh,  M. R. Hansen, D. Sebastiani
  Dynamical Dimension to the Hofmeister Series: Insights from First-Principles Simulations
  ChemPhysChem, 2016, 17 ,1–9   
• A. Scherrer, C. Dreßler, P. Ahlert, D. Sebastiani
  Generalization of the electronic susceptibility for arbitrary molecular geometries
  J. Chem. Phys., 2016, 144, 144111   
• G. Kabbe, C. Dreßler, D. Sebastiani
  Toward Realistic Transfer Rates within the Coupled Molecular Dynamics/Lattice Monte Carlo Approach
  J. Phys. Chem. C, 2016, 120 (36), pp 19905–19912   
• C. Dreßler, G. Kabbe, D. Sebastiani
  Proton Conductivity in Hydrogen Phosphate/Sulfates from a Coupled Molecular Dynamics/Lattice Monte Carlo (cMD/LMC) Approach
  J. Phys. Chem. C, 2016, 120 (36), pp 19913–19922   
• A. Scherrer., R. Vuilleumier, D. Sebastiani
  Vibrational circular dichroism from ab initio molecular dynamics and nuclear velocity perturbation theory in the liquid phase
  J. Chem. Phys. 2016, 145, 084101   
• A. Scherrer, D. Sebastiani
  Moment expansion of the linear density-density response function
  Journal of Computational Chemistry, 2015, 37, 665–674   
• F. Hoffmann, M. Ekimova, G. Bekçioğlu-Neff, E. Nibbering, D. Sebastiani
  Combined Experimental and Theoretical Study of the Transient           IR Spectroscopy of 7-Hydroxyquinoline in the First           Electronically Excited Singlet State
  J. Phys. Chem. A, 2016, 120 (47), pp 9378–9389   
• S. Khazaei, D. Sebastiani
  Methyl rotor quantum states and the effect of chemical environment in organic crystals: g-picoline and toluene
  J. Chem. Phys., 2016, 145, 234506   
• C. Dreßler, G. Kabbe, D. Sebastiani
  Insight from Atomistic Simulations of Protonation Dynamics at the Nanoscale
  Fuel Cells, 2016, 16 (6), pp 682–694   

2015

• G. Bekçioğlu, F. Hoffmann, D. Sebastiani
  Solvation-Dependent Latency of Photoacid Dissociation and Transient IR Signatures of Protonation Dynamics
  J. Phys. Chem. A, 2015, 119 (35), pp 9244–9251   
• A. Scherrer, F. Agostini, D. Sebastiani, E. K. U. Gross, R. Vuilleumier,
  Nuclear velocity perturbation theory for vibrational circular dichroism:  An approach based on the exact factorization of the electron-nuclear  wave function
  J. Chem. Phys., 2015, 143, 074106    
• S. Pylaeva, C. Allolio, B. Koeppe, G. S. Denisov,
  H.-H. Limbach, D. Sebastianid and P. M. Tolstoy
  Proton transfer in a short hydrogen bond caused by solvation shell fluctuations: an ab initio MD and NMR/UV study of an (OHO)⁻ bonded system
  Phys. Chem. Chem. Phys., 2015, 17, 4634-4644   
• G. Bekcioglu, C. Allolio, D. Sebastiani
  Water Wires in Aqueous Solutions from First-Principles Calculations
  J. Phys. Chem. B, 2015, 119 (10), 4053–4060   
• M. V. Vener, A. V. Odinokov, C. Wehmeyer, D. Sebastiani
  The structure and IR signatures of the arginine-glutamate salt bridge. Insights from the classical MD simulations
  J. Chem. Phys. 2015, 142, 215106   

2014

• G. Kabbe, C. Wehmeyer, D. Sebastiani
  A Coupled Molecular Dynamics/Kinetic Monte Carlo Approach for Protonation Dynamics in Extended Systems
  J. Chem. Theory Comput., 10, 4221 (2014)   
• C. Allolio, F. Klameth, M. Vogel and D. Sebastiani
  Ab-initio H₂O in Realistic Hydrophilic Confinement
  ChemPhysChem, 18, 3955–3962, 2014   
• G. F. von Rudorff, T. Watermann, and D. Sebastiani
  Perfluoroalkane Force Field for Lipid Membrane Environments
  J. Phys. Chem. B., 118, 12531-12540, (2014)   
• G. Bekçioglu, C. Allolio, M. Ekimova, E. Nibbering and D. Sebastiani
  Competition between excited state protons and OH^- transport via a short water wire: solvent effects open the gate
  Phys. Chem. Chem. Phys., 16, 13047-13051, (2014)   
• X. Guo, T. Watermann, D. Sebastiani
  Local Microphase Separation of a Binary Liquid under Nanoscale Confinement
  J. Phys. Chem. B, 118 (34), pp 10207–10213, (2014)   
• T. Watermann, H. Elgabarty, D. Sebastiani:
  Phycocyanobilin in solution – a solvent triggered molecular switch
  Phys.Chem.Chem.Phys., 16, 6146-6152, (2014)   
• G. F. von Rudorff, C. Wehmeyer, D. Sebastiani:
  Efficient implementation and application of the artificial bee colony algorithm to low-dimensional optimization problems
  Computer Physics Communications, 185 (6), 1639–1646, (2014)   
• Y. Xu, T. Watermann, H.-H. Limbach, T. Gutmann, D. Sebastiani. and G. Buntkowsky
  Water and small organic molecules as probes for geometric confinement in well-ordered mesoporous carbon materials
  Phys. Chem. Chem. Phys., 16, 9327-9336, (2014)   
• T. Watermann, A. Scherrer and D. Sebastiani
  Linear Response Methods in Quantum Chemistry
  in "Many-Electron Approaches in Physics, Chemistry and Mathematics: A Multidisciplinary View"
  V. Bach and L. Delle Site Eds. Studies in Mathematical Physics 2014   

2013

• C. Allolio, M. Sajadi, N.P. Ernsting and D. Sebastiani:
  An Ab Initio Microscope: Molecular Contributions to the Femtosecond Time-Dependent Fluorescence Shift of a Reichardt-Type Dye
  Angew. Chem. Int. Ed. 52, 1813-1816  (2013)   
• H. Elgabarty, P. Schmieder and D. Sebastiani:
  Unraveling the existence of dynamic water channels in light-harvesting proteins: Alpha-C-phycocyanobilin in vitro
  Chem. Sci. 4, 755-763  (2013)   
• O. Schütt and D. Sebastiani:
  Spectroscopic Fingerprints of Toroidal Nuclear Quantum Delocalization via ab-initio Path Integral Simulations
  J. Comp. Chem. 34, 827-835  (2013)   
• C. Wehmeyer, M. Schrader, D. Andrienko, D. Sebastiani
  Water-Free Proton Conduction in Hexakis(p-Phosphonatophenyl)benzene Nanochannels
  J. Phys. Chem. C, 117, 12366-12372 (2013)   
• A. C. Ihrig,  A. Scherrer and D. Sebastiani
  Electronic density response to molecular geometric changes from explicit electronic susceptibility calculations
  J. Chem. Phys. 139, 094102 (2013)   
• C. Allolio, N. Salas-Illanes, Y. S. Desmukh, M. R. Hansen, D. Sebastiani
  H-Bonding Competition and Clustering in Aqueous LiI
  J. Phys. Chem. B, 117 (34), pp 9939–9946, (2013)   
• H. Elgabarty, M. Wolff, A. Glaubitz, D. Hinderberger, D. Sebastiani
  First principles calculation of inhomogeneous broadening in solid-state cw-EPR spectroscopy
  Phys. Chem. Chem. Phys., 15, 16082-16089, (2013)   
• C. Allolio and D. Sebastiani:
  From Solvation to Spectroscopy - Electronic Structure Calculations as Virtual Experiments
  BunsenMagazin 14, 17-24  (2012)   
• A. Scherrer, R. Vuilleumier and D. Sebastiani
  Nuclear Velocity Perturbation Theory of Vibrational Circular Dichroism
  J. Chem. Theory Comput, 9, 3505-3512, (2013)   

2012

• C. Wehmeyer,  G. Falk von Rudorff, S. Wolf, G. Kabbe, D. Schärf, T.D. Kühne and D. Sebastiani:
  Foraging on the Potential Energy Surface: a Swarm Intelligence-based Optimizer for Molecular Geometry
  J. Chem. Phys. 137, 194110  (2012)   
• D. Dudenko, A. Kiersnowski, J. Shu, W. Pisula, D. Sebastiani, H.W. Spiess and M.R. Hansen:
  A Strategy for Revealing the Packing in Semi-Crystalline pi-Conjugated Polymers: Crystal Structure of Poly-3-hexyl-thiophene
  Angew. Chem. Int. Ed. 51, 11068-11072 (2012)   
• M.L. Bonnet, M. Iannuzzi, D. Sebastiani and J. Hutter:
  Local Disorder in Lithium Imide from First principles simulation and NMR Spectroscopy
  J. Phys. Chem. C 116, 18577-18583 (2012)   
• X. Guo, T. Watermann, S. Keane, C. Allolio and D.Sebastiani:
  First Principles Calculations of NMR chemical shifts of Liquid Water at an Amorphous Silica Interface
  Z. Phys. Chem. 226, 1415-1424  (2012)   
• A. Scherrer, V. Verschinin and D. Sebastiani:
  Eigensystem representation of the electronic susceptibility  tensor for intermolecular interactions within density functional theory
  J. Chem. Theory Comput. 8, 106-111 (2012)   
• C. Schiffmann and D. Sebastiani:
  Hydrogen bond networks: Structure and dynamics via first-principles spectroscopy
  Phys. Stat. Sol. b 249, 368-375 (2012)   

2011

• A.C. Ihrig, C. Schiffmann and D. Sebastiani:
  Specific quantum mechanical/molecular mechanical capping-potentials for biomolecular functional groups
  J. Chem. Phys. 135, 214107  (2011)   
• C. Allolio  and D. Sebastiani:
  Approaches to the solvation of the molecular probe N-methyl-6-quinolone in its excited state
  Phys. Chem. Chem. Phys. 13, 16395-16403  (2011)   
• M. Wegner, D. Dudenko, D. Sebastiani, A.R.A. Palmans, T.F.A. de Greef, R. Graf, H.W. Spiess:
  The Impact of the Amide Connectivity on the Assembly and Dynamics of Benzene-1,3,5-Tricarboxamides in the Solid State
  Chem. Sci. 2, 2040-2049  (2011)   
• V. Percec, M. Peterca, T. Tadjiev, X. Zeng, G. Ungar, P.  Leowanawat, E. Aqad, M. Imam, B. Rosen, U. Akbey, R. Graf, S. Sekharan,  D. Sebastiani, H.W. Spiess, P. Heiney, S. Hudson
  Self-Assembly of Dendronized Perylene Bisimides into Complex Helical Columns
  J. Am. Chem. Soc. 133, 12197-12219 (2011)   
• V. Srinivasan and D. Sebastiani:
  Isotope-effect in the phase transition of potassium dihydrogen  phosphate (KDP): New insights from ab initio path-integral simulations
  J. Phys. Chem. C 115, 12631-12635 (2011)   
• C. Schiffmann and D. Sebastiani:
  Artificial Bee Colony Optimization of Capping Potentials for hybrid QM/MM Calculations
  J. Chem. Theory Comp. 7, 1307-1315 (2011)   
• M. Fritzsche, A. Bohle, D. Dudenko, U. Baumeister, D. Sebastiani, G. Richardt, H.W. Spiess, M.R. Hansen, S. Höger:
  Empty Helical Nano-Channels with Adjustable Order from Low- Symmetry Macrocycles
  Angew. Chemie Intl. Ed. 50, 3030-3033  (2011)   
• G.A. Luduena, T.D. Kühne and D. Sebastiani:
  Grotthuss or Vehicle Mechanism? Charge Transport in Proton Conducting Polymers from Ab-initio Molecular Dynamics Simulations
  Chem. Mater. 23, 1424-1429  (2011)   
  Comment by L. Vilciauskas and K.D. Kreuer: Chem. Mater. 23, 3377-3378 (2011)   
  Reply by G.A. Luduena, T.D. Kühne and D. Sebastiani: Chem. Mater. 23, 3379-3380 (2011)   
• D. Kurzbach, A. Sharmaa, D. Sebastiani, K.W. Klinkhammer, D. Hinderberger:
  Dinitrogen Complexation With Main Group Radicals
  Chem. Sci. 2, 473-479 (2011)   

2010

• G.A. Luduena and D. Sebastiani:
  Possibility of Coherent Delocalized Nuclear Quantum States of Protons in Li₂NH
  J. Phys. Chem. Lett. 1, 3214-3218  (2010)   
• D.R. Banyai, T. Murakhtina and Daniel Sebastiani:
  NMR Chemical Shifts as a Tool to Analyze First Principles Molecular  Dynamics Simulations in Condensed Phases: The Case of Liquid Water
  Magn. Res. Chem. 48, S56-S60 (2010)   
• G.A. Luduena, M. Wegner, L. Bjaalie and D. Sebastiani:
  Local disorder in hydrogen storage compounds -- the case of lithium amide/imide
  ChemPhysChem 11, 2353-2360  (2010)   
• J. Heller, H. Elgabarty, B. Zhuang, D. Sebastiani and D. Hinderberger:
  Solvation of Small Disulfonate Anions in Water/Methanol Mixtures  Characterized by High-Field Pulse ENDOR and Molecular Dynamics  Simulations
  J. Phys. Chem. B 114, 7429-7438 (2010)   
• C. Kins, D. Dudenko, D. Sebastiani,G. Brunklaus:
  Molecular mechanisms of additive fortification in model epoxy resins
  Macromolecules 43, 7200-7211 (2010)   

2009

• J. Schmidt, J. VandeVondele, I.-F. Kuo, D. Sebastiani, J.I. Siepmann, J. Hutter and Christopher J. Mundy:
  Isobaric-Isothermal Molecular Dynamics Utilizing Density  Functional Theory: An Assessment of the Structure and Density of Water  at Near-Ambient Conditions
  J. Phys. Chem. B 113, 11959-11964 (2009)   
• D. Sebastiani and M. Parker:
  Polyhedral Phenylacetylenes: The Interplay of Aromaticity and Antiaromaticity in Convex Graphyne Substructures
  Symmetry 1, 226-239 (2009)   
• C. Moon, G. Brunklaus, D. Sebastiani, Y. Rudzevich, V. Böhmer and H.W. Spiess:
  Solid-State NMR and Computational Studies of Tetratolyl Urea Calix[4]arene Inclusion Compounds
  Phys. Chem. Chem. Phys. 11, 9241-9249 (2009)   
• D. Sebastiani:
  Trendbericht Theoretische Chemie: Car-Parrinello Molecular Dynamics
  Nachr. Chemie 57, 307-309 (2009)   
• S. Komin and D. Sebastiani:
  Optimization of capping potentials for spectroscopic parameters in hybrid QM/MM calculations
  J. Chem. Theory Comp., 5, 1490-1498 (2009)   
• M. R. Hansen, S. Sekharan, R. Graf and D. Sebastiani:
  Columnar Packing Motifs of Functionalized Perylene Derivatives: Local Molecular Order Despite Long-Range Disorder
  J. Am. Chem. Soc. 131, 5251-5256 (2009)   

2008

• J. Schmidt, J. Hutter, HW. Spiess and D. Sebastiani:
  Beyond Isotropic Tumbling Models: Nuclear Spin Relaxation in Liquids from First Principles
  ChemPhysChem 9, 2313-2316 (2008)   
• D. Sebastiani and K. N. Kudin:
  Response Properties of Carbon Nanotubes in Magnetic Fields
  ACS Nano 2, 661-668 (2008)   
• U. Röhrig and D. Sebastiani:
  NMR Chemical Shifts of the Rhodopsin Chromophore in the  Dark State and in Bathorhodopsin: a Hybrid QM/MM Molecular Dynamics  Study
  J. Phys. Chem. B 112, 1267-1274 (2008)   

2007

• Y.J. Lee, T. Murakhtina, D. Sebastiani and H.W. Spiess:
  ²H Solid state NMR of mobile protons: It is not always the simple way
  J. Am. Chem. Soc. 129, 12406-12407 (2007)   
• M. Takase, V. Enkelmann, D. Sebastiani, M. Baumgarten and K. Müllen:
  Annularly-fused Hexapyrrolohexaazacoronenes: A Multiple Interior Nitrogen-containing pi-System with Stable Oxidation States
  Angew. Chem. Intl. Ed. 46, 5524-5527 (2007)   
• Y.J. Lee, B. Bingöl, T. Murakhtina, D. Sebastiani, W.H. Meyer, G. Wegner and H.W. Spiess:
  High Resolution Solid State NMR Studies of Poly(vinyl  phosphonic acid) Proton Conducting Polymer: Molecular Structure and  Proton Dynamics
  J. Phys. Chem. B 111, 9711-9721 (2007)   
• G. Brunklaus, A. Koch, D. Sebastiani and H.W. Spiess:
  Selectivity of Guest-Host Interactions in Self-assembled Hydrogen-bonded Nanostructures Observed by NMR
  Phys. Chem. Chem. Phys. 9, 4545-4551 (2007)   
• J.A. Morrone, V. Srinivasan, D. Sebastiani and R. Car:
  The Proton Momentum Distribution in Water: An Open Path Integral Molecular Dynamics Study
  J. Chem. Phys. 126, 234504 (2007)   
• S. Komin, C. Gossens, I. Tavernelli, U. Rothlisberger and D. Sebastiani:
  NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations
  J. Phys. Chem. B 111, 5225-5232 (2007)   

2006

• T. Murakhtina, J. Heuft, E.J. Meijer and D. Sebastiani:
  First-principles and experimental ¹H NMR signatures of solvated ions: the case of HCl(aq)
  ChemPhysChem 7, 2578-2584 (2006)   
• J. Schmidt, A. Hoffmann, H. W. Spiess and D. Sebastiani:
  Bulk Chemical Shifts in Hydrogen Bonded Systems from First Principles Calculations and Solid-State-NMR
  J. Phys. Chem. B 110, 23204-23210 (2006)   
• R. Acosta, L. Agulles-Pedros, S. Komin, D. Sebastiani, H. W. Spiess and P. Blümler:
  Diffusion in binary gas mixtures studied by NMR of hyperpolarized gases and molecular dynamics simulations
  Phys. Chem. Chem. Phys. 8, 4182-4188 (2006)   
• M. Kastler, J. Schmidt, W. Pisula, D. Sebastiani, and K. Müllen:
  From Armchair to Zigzag Peripheries in Nanographenes
  J. Am. Chem. Soc. 128, 9526-9534 (2006)   
• T. Murakhtina, L. Delle Site and D. Sebastiani:
  Vibrational frequencies of water adsorbed on (111) and (221) nickel surfaces from first principles calculations
  ChemPhysChem 7, 1215-1219 (2006)   
• D. Sebastiani:
  Current Densities and Nucleus Independent Chemical Shift  Maps (NICS) from Reciprocal Space Density Functional Perturbation  Theory Calculations
  ChemPhysChem 7, 164-175 (2006)   

2005

• J. Schmidt and D. Sebastiani:
  Anomalous temperature dependence of nuclear quadrupole interactions in strongly hydrogen bonded systems from First Principles
  J. Chem. Phys. 123, 074501 (2005)   
• O. A. von Lilienfeld, I. Tavernelli, U. Rothlisberger and D. Sebastiani:
  Performance of optimized atom centered potentials for weakly bonded systems using density functional theory
  Phys. Rev. B 71, 195119 (2005)   
• O. A. von Lilienfeld, I. Tavernelli, U. Rothlisberger and D. Sebastiani:
  Variational optimization of effective atom centered potentials for molecular properties
  J. Chem. Phys. 122, 014113 (2005)   
• D. Sebastiani:
  Crystalline diamond polymorphs analyzed with first-principles ¹³C NMR chemical shifts
  Int. J. Quant. Chem., 101, 849-853 (2005)   
• D. Sebastiani and L. Delle Site:
  Adsorption of water molecules on flat and stepped nickel surfaces from first principles
  J. Chem. Theory Comp. 1, 78-82 (2005)   

2004

• O. A. von Lilienfeld, I. Tavernelli, U. Rothlisberger and D. Sebastiani:
  Optimization of Effective Atom Centered potentials for London Dispersion Forces in Density Functional Theory
  Phys. Rev. Lett. 93, 153004 (2004)   
• B. Kirchner and D. Sebastiani:
  Visualizing Degrees of Aromaticity for different Barbaralane Systems
  J. Phys. Chem. A 108, 11728 (2004)   
• L. Delle Site and D. Sebastiani:
  Effect of a step defect on the adsorption of benzene on a (221) surface of nickel
  Phys. Rev. B 70, 115401 (2004)   
• A. Hoffmann, D. Sebastiani, E.Sugiono, S. Yun, K.S. Kim, H.W. Spiess and I. Schnell:
  Solvent Molecules Trapped in Supramolecular Organic Nanotubes: A Combined Solid-State NMR and DFT Study
  Chem. Phys. Lett. 388, 164-169 (2004)   
• D. Sebastiani and U. Rothlisberger:
  Nuclear Magnetic Resonance (NMR) Chemical Shifts From Hybrid DFT QM/MM Calculations
  J. Phys. Chem. B, 108, 2807-2815 (2004)   

2003

• A. Rapp, I. Schnell, D. Sebastiani, S.P. Brown, V. Percec and H.W. Spiess:
  Supramolecular Assembly of Dendritic Polymers Elucidated by ¹H and ¹³C Solid-State MAS NMR Spectroscopy
  J. Am. Chem. Soc., 125, 13284-13297 (2003)   
• D. Sebastiani:
  Ab-initio calculations of NMR parameters in condensed phases (brief review)
  Mod. Phys. Lett. B 17, 1301-1319 (2003)   
• T.M. Alam, T.A. Friedmann, P.A. Schultz and D. Sebastiani:
  Low-temperature annealing in tetrahedral amorphous carbon thin films observed by ¹³C NMR spectroscopy
  Phys. Rev. B, 67, 245309 (2003)   
• G. Goward, D. Sebastiani, I. Schnell, H.W. Spiess, H.D. Kim and H. Ishida:
  Benzoxazine Oligomers: Evidence for a Helical Structure  From Solid-State NMR Spectroscopy and DFT-Based Dynamics and Chemical  Shift Calculations
  J. Am. Chem. Soc., 125, 5792-5800 (2003)   
• D. Sebastiani, G. Goward, I. Schnell, H.W. Spiess:
  NMR chemical shifts in proton conducting crystals from first principles
  J. Mol. Struc. (THEOCHEM), 625, 283-288 (2003)   
• D. Sebastiani and U. Rothlisberger:
  Advances in Density Functional Based Modelling Techniques: Recent Extensions of the Car-Parrinello Approach.
  (invited article) in P. Carloni, F. Alber: Medicinal Quantum  Chemistry (Series: Methods and Principles in Medicinal Chemistry, Series  Editors: R. Mannhold, H. Kubiny, G. Folkers) Wiley-VCH, Weinheim, pages 5-39 (2003)

2002

• A.H. Romero, D. Sebastiani, Ramirez, M. Kiwi:
  Is NMR the tool to characterize the structure of C20 isomers?
  Chem. Phys. Lett. 366, 134 (2002)   
• G.R. Goward, M.F.H. Schuster, D. Sebastiani, I. Schnell, H.W. Spiess:
  High-Resolution Solid-State NMR Studies of Imidazole-Based Proton Conductors: Structure Motifs and Chemical Exchange from ¹H-NMR
  J. Phys. Chem. B, 106, 9322 (2002)   
• D. Sebastiani, M. Parrinello:
  Ab-initio study of NMR chemical shifts of water under liquid and supercritical conditions
  ChemPhysChem, 3, 675 (2002)   
• D. Sebastiani, G. Goward, I. Schnell, M. Parrinello:
  NMR chemical shifts in periodic systems from first principles
  Comp. Phys. Comm., 147, 707 (2002).   

2001

• D. Benoit, D. Sebastiani, M. Parrinello:
  Accurate Total Energies without Self-Consistency
  Phys. Rev. Lett. 87, 226401 (2001)   
• S. Piana, D. Sebastiani, P. Carloni, M. Parrinello:
  Ab initio molecular dynamics based assignment of the protonation state of pepstatin A / HIV-I protease cleavage site
  J. Am. Chem. Soc. 123, 8730 (2001)   
• D. Sebastiani, M. Parrinello:
  A new ab-initio approach for the calculation of NMR chemical shifts in periodic systems
  J. Phys. Chem. A 105, 1951 (2001)   

2000

• A.Putrino, D. Sebastiani, M. Parrinello:
  Generalized variational density functional perturbation theory
  J. Chem. Phys. 113, 7192 (2000)   

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