• 2018 ...


    2017  ❖  2016  ❖  2015  ❖  2014  ❖  2013  ❖  2012  ❖  2011  ❖  2010  ❖  2009  ❖  2008  ❖  2007
    2006  ❖  2005  ❖  2004  ❖  2003  ❖  2002  ❖  2001  ❖  2000  ❖  1999  ❖  1998  ❖  1997



    1. M. Neugebauer, S. Schmitz, M. Krause, N.L. Doltsinis, A. Klein
      Reactions of the organoplatinum complex [Pt(cod)(neoSi)Cl] (neoSi=trimethylsilymethyl) with the non-coordinating anions SbF6- and BPh4-
      Open Chem. 16 (2018) 1214-1226
    2. S. Wilde, L. Stegemerten, C.G. Daniliuc, T. Koch, N.L. Doltsinis, and C. Strassert
      Studie über den Einfluss des Fluorierungsgrades an einem tetradentaten C^N*N^C-Luminophor auf die photophysikalischen Eigenschaften seiner Platin(II)-Komplexe und deren Aggregation
      Z. Naturforsch. 73 (2018) 849-863
    3. X. Cui, T. Winands, T. Koch, Y. Li, L. Zhang, N.L. Doltsinis, Z. Wang
      Hexacene Diimides
      J. Am. Chem. Soc., 140 (2018) 12175-12180
    4. T. Koch, C. Höppener, N.L. Doltsinis
      Conformation-dependent phosphorescence emission of individual mononuclear Ruthenium-(II)-bis-terpyridine complexes
      Phys. Chem. Chem. Phys., 20 (2018) 24921-24926
    5. S. Wilde, D. Gonzales-Abradelo, G.G. Daniliuc, M. Böckmann, N.L. Doltsinis, C.A. Strassert
      Fluorination-controlled Aggregation and Intermolecular Interactions in Pt(II) Complexes with Tetradentate Luminophores
      Isr. J. Chem., 58 (2018) 932-943
    6. S. Wilde, D. Ma, T. Koch, A. Bakker, D. Gonzales-Abradelo, L. Stegemann, C.G. Daniliuc, H. Fuchs, H. Gao, N.L. Doltsinis, L. Duan, C.A. Strassert
      Toward Tunable Electroluminescent Devices by Correlating Function and Submolecular Structure in 3D Crystals, 2D-Confined Monolayers, and Dimers
      ACS Apl. Mater. Interfaces, 10 (2018) 22460-22473
    7. L. Stricker, M. Böckmann, T.M. Kirse, N.L. Doltsinis, B.J. Ravoo
      Arylazopyrazole Photoswitches in Aqueous Solution: Substituent Effects, Photophysical Properties, and Host-Guest Chemistry
      Chem. Eur. J., 24 (2018) 8639-8647
    8. C. Schwermann, T. Stiehn, P. Tonndorf, R. Schneider, R. Schmidt, J. Kern, S. Michaelis de Vasconcellos, R. Bratschitsch, N.L. Doltsinis
      Incorporation of oxygen atoms as a mechanism for photoluminescence enhancement of chemically treated MoS2
      Phys. Chem. Chem. Phys. 20 (2018) 16918-16923


    1. W. Fan, T. Winands, N.L. Doltsinis, Y. Li, Z. Wang
      Decatwistacene with a 170° Torsion
      Angew. Chem. Int. Ed., 56 (2017) 15373-153377
    2. J.B. Ernst, C. Schwermann, G. Yokota, M. Tada, S. Muratsugu, N.L. Doltsinis, F. Glorius
      Molecular Adsorbates Switch on Heterogeneous Catalysis: Induction of Reactivity by N-Heterocyclic Carbenes
      J. Am. Chem. Soc., 139 (2017) 9144-9147
    3. D. Barton, H.-Y. Gao, P.A. Held, C. Mück-Lichtenfeld, A. Studer, H. Fuchs, N.L. Doltsinis, J. Neugebauer
      Formation of Organometallic Intermediate States in On-Surface Ullmann Couplings
      Chem. Eur. J., 23 (2017) 6190-6197
    4. N. Sinha, L. Stegemann, T.T.Y. Tan, N.L. Doltsinis, C.A. Strassert, F.E. Hahn
      Turn-on Fluorescence in Tetra-NHC Ligands by Rigidification through Metal Complexation: An Alternative to Aggregation-Induced Emission
      Angewandte Chemie, Vol. 56, Issue 10, pp. 2785-2789 (2017)
    5. M. Hebenbrock, L. Stegemann, J. Kösters, N.L. Doltsinis, J. Müller, and C.A. Strassert
      Phosphorescent Pt(II) complexes bearing a monoanionic C^N^N luminophore and tunable ancillary ligands
      Dalton Trans., 2017, 46, 3160-3169


    1. M. Böckmann and N.L. Doltsinis
      Towards understanding photomigration: Insights from atomistic simulations of azopolymer films explicitly including light-induced isomerization dynamics
      J. Chem. Phys. 145 (2016) 154701
    2. G. Wang, A. Rühling, S. Amirjalayer, M. Knor, J.B. Ernst, C. Richter, H.-J. Gao, A. Timmer, H.-Y. Gao, N.L. Doltsinis, F. Glorius, H. Fuchs
      Ballbot-type motion of N-heterocyclic carbenes on gold surfaces
      Nature Chemistry 9, 152-156 (2017)
    3. D. Meng, H. Fu, C. Xiao, X. Meng, T. Winands, W. Ma, W. Wei, B. Fan, L. Huo, N.L. Doltsinis, Y. Li, Y. Sun, Z. Wang
      Three-Bladed Rylene Propellers with Three-Dimensional Network Assembly for Organic Electronics
      J. Am. Chem. Soc. 138 (2016) 10184-10190
    4. J. Sanning, L. Stegemann, P.R. Ewen, C. Schwermann, C.G. Daniliuc, D. Zang, N. Lin, L. Duan, D. Wegner, N.L. Doltsinis, C.A. Strassert
      Colour-tunable asymmetric cyclometalated Pt(II) complexes and STM-assisted stability assessment of ancillary ligands for OLEDs
      J. Mat. Chem. C 4 (2016) 2560-2565
    5. J. Sanning, L. Stegemann, M. Nyenhuis, C.G. Daniliuc, N.L. Doltsinis, C.A. Strassert
      Synthesis, photophysical characterization and DFT studies on fluorine-free deep-blue emitting Pt(II) complexes
      Z. Naturforsch. 71 (2016) 463-473
    6. L. Stricker, E.C. Fritz, M. Peterlechner. N.L. Doltsinis, B.J. Ravoo
      Arylazopyrazoles as Light-Responsive Molelcular Switches in Cyclodextrin-Based Supramolecular Systems
      J. Am. Chem. Soc. 138 (2016) 4547-4554
    7. S. Eusterwiemann, D. Matuschek, L. Stegemann, S. Klabunde, C. Doerenkamp, C.G. Daniliuc, N.L. Doltsinis, C.A. Strassert, H. Eckert, and A. Studer
      Effect of the C(3)-Substituent in Verdazyl Radicals on their Profluorescent Behavior
      Chimia 70 (2016) 172-176
    8. T. Winands, M. Böckmann, T. Schemme, P.-M. T. Ly, D.H. de Jong, Z. Wang, C. Denz, A. Heuer, and N.L. Doltsinis
      P3HT:DiPBI bulk heterojunction solar cells: morphology and electronic structure probed by multiscale simulation and UV/vis spectroscopy
      Phys. Chem. Chem. Phys. 18 (2016) 6217-6227


    1. M. Böckmann, T. Schemme, D.H. de Jong, C. Denz, A. Heuer, and N.L. Doltsinis
      Structure of P3HT crystals, thin films, and solutions by UV/Vis spectral analysis
      Phys. Chem. Chem. Phys. 17 (2015) 28616-28625
    2. D. Matuschek, S. Eusterwiemann, C. Doerenkamp, L. Stegemann, C.A. Strassert, B. Wibbeling, C.G. Daniliuc, N.L. Doltsinis, H. Eckert, and A. Studer
      Profluorscent verdazyl radicals - synthesis and characterization
      Chem. Sci. 6 (2015) 4712-4716
    3. M. Böckmann, N.L. Doltsinis, and D. Marx
      Adaptive switching of interaction potentials in the time domain: An extended Lagrangian approach tailored to transmute force field to QM/MM simulations and back
      J. Chem. Theory Comput. (2015) 11(6), pp. 2429-2439
    4. M. Böckmann and N.L. Doltsinis
      Can excited electronic states of macromolecules with extended pi-systems be reliably predicted? A Case Study on P3HT
      Front. Mater., 2 (2015) 25
    5. J. Sanning, P.R. Ewen, L. Stegemann, J. Schmidt, C.G. Daniliuc, T. Koch, N.L. Doltsinis, D. Wegner, and C.A. Strassert
      Rastertunnelspektroskopisch gesteuertes Design maßgeschneiderter tiefblauer Triplettemitter
      Angew. Chem., 127 (2015) 798-803
    6. J. Sanning, P.R. Ewen, L. Stegemann, J. Schmidt, C.G. Daniliuc, T. Koch, N.L. Doltsinis, D. Wegner, and C.A. Strassert
      Scanning-Tunneling-Spectroscopy-Directed Design of Tailored Deep-Blue Emitters
      Angew. Chem. Int. Ed., 54 (2015) 786-791


    1. V.A. Azov, J. Cordes, D. Schlüter, T. Dülcks, M. Böckmann, and N.L. Doltsinis
      Light-Controlled Macrocyclization of Tetrathiafulvalene with Azobenzene: Designing an Optoelectronic Molecular Switch
      J. Org. Chem, 79 (2014) 11714-11721
    2. P.R. Ewen, J. Sanning, T. Koch, N.L. Doltsinis, C.A. Strassert, and D. Wegner
      Spectroscopic mapping and selective electronic tuning of molecular orbitals in phosphorescent organometallic complexes  - a new strategy for OLED materials
      Beilstein J. Nanotechnol., 5 (2014) 2248-2258
    3. R. Groote, B.M. Szyja, F.A. Leibfarth, C.J. Hawker, N.L. Doltsinis, and R.P. Sijbesma
      Strain-induced strengthening of the weakest link: The importance of intermediate geometry for the outcome of mechanochemical reactions
      Macromolecules, 47 (2014) 1187
    4. W. Yue, W. Jiang, M. Böckmann, N.L. Doltsinis, and Z. Wang
      Regioselective functionalization of core-persubstituted perylene diimides
      Chem. Eur. J. 20 (2014) 5209
    5. K. Klevakina, J. Renner, N.L. Doltsinis, and W. Adeagbo
      Transport processes at quartz-water interfaces: Constraints from hydrothermal grooving experiments
      Solid Earth, 5 (2014) 883-899
    6. H.-C. Nguyen, B.M. Szyja, and N.L. Doltsinis
      Electric conductance of a mechanically strained molecular junction from first principles: Crucial role of structural relaxation and conformation sampling
      Phys. Rev. B 90 (2014) 115440


    1. P.R. Ewen, J. Sanning, N.L. Doltsinis, M. Mauro, C.A. Strassert, and D. Wegner
      Unraveling orbital hybridization of triplet emitters at the metal-organic interface
      Phys. Rev. Lett. 111 (2013) 267401
    2. M. Böckmann, S. Braun, N.L. Doltsinis, and D. Marx
      Mimicking photoisomerisation of azo-materials by a force field switch derived from nonadiabatic ab initio simulations: Application to photo-switchable helical foldamers in solution
      J. Chem. Phys. 139 (2013) 084108
    3. F. Li, K. Bravo-Rodriguez, C. Phillips, R. Seidel, F. Wieberneit, R. Stoll, N.L. Doltsinis, E. Sanchez-Garcia, and W. Sander
      Conformation and Dynamics of a Cyclic Disulfide-Bridged Peptide: Effects of Temperature and Solvent
      J. Phys. Chem. B 117 (2013) 3560
    4. B.M. Szyja, A. Antoniou, and N.L. Doltsinis
      Kinetically controlled formation of formamide trimer from first-principles
      Chem. Phys. Chem. 14 (2013) 812-816
    5. B.M. Szyja, H.-C. Nguyen, D. Kosov, and N.L. Doltsinis
      Conformation-dependent conductance through a molecular break junction
      Journal of Molecular Modeling 19 (2013) 4173-4180


    1. Y.-L. Chen, N.L. Doltsinis, R.C. Hider, and D.J. Barlow
      Prediction of absolute hydroxy pKa values for 3-hydroxypyridin-4-ones
      J. Phys. Chem. Lett. 3 (2012) 2980
    2. W.A. Adeagbo, N.L. Doltsinis, M. Burchard, W.V. Maresch, and T. Fockenberg
      Ca2+ solvation as a function of p, T, and pH from ab initio simulation
      J. Chem. Phys. 137 (2012) 124502
    3. M. Böckmann, N.L. Doltsinis, and D. Marx
      Enhanced photoswitching of bridged azobenzene studied by nonadiabatic ab initio simulation
      J. Chem. Phys. 137 (2012) 22A505


    1. L.C.T. Pierce, P.R.L. Markwick, J.A. McCammon, and N.L. Doltsinis
      Accelerating chemical reactions: Exploring reactive free-energy surfaces using accelerated ab initio molecular dynamics
      J. Chem. Phys. 134 (2011) 174107
    2. M. Böckmann, D. Marx, C. Peter, L. Delle Site, K. Kremer, and N.L. Doltsinis
      Multiscale Modelling of Mesoscopic Phenomena triggered by Quantum Events: Light-Driven Azo-Materials and Beyond
      Phys. Chem. Chem. Phys. 13 (2011) 7604
    3. A. Dieckmann, S. Beniken, C.D. Lorenz, N.L. Doltsinis, and G. von Kiedrowski
      Elucidating the Origin of Diastereoselectivity in a Self-Replicating System: Selfishness vs. Altruism
      Chem. Eur. J. 17 (2011) 468
    4. M. Burchard, W.V. Maresch, T. Fockenberg, N.L. Doltsinis, and W.A. Adeagbo
      Modelling high-pressure aqueos fluids in the system CaO-SiO2-H2O: A comprehensive semi-empirical thermodynamic formalism
      Eur. J. Min. 23 (2011) 409


    1. A. Dieckmann, S. Beniken, C.D. Lorenz, N.L. Doltsinis, and G. von Kiedrowski
      Unravelling a Fulvene Based Replicator: Experiment and Theory in Interplay
      J. Stat. Chem. 1 (2010) 10
    2. R. Turansky, M. Konopka, N.L. Doltsinis, I. Stich, and D. Marx
      Switching of functionalized azobenzene suspended between gold tips by mechanochemical, photochemical, and opto-mechanical means
      Phys. Chem. Chem. Phys. 12 (2010) 13922
    3. M. Böckmann, N.L. Doltsinis, and D. Marx
      Unravelling a Chemically Enhanced Photoswitch: Bridged Azobenzene
      Angew. Chem. Int. Ed. 49 (2010) 3382
    4. H. Nieber, A. Hellweg, and N.L. Doltsinis
      Recyclization rate of a photocleaved peptide from multiscale simulation
      J. Am. Chem. Soc. 132 (2010) 1778
    5. F. Ferreira da Silva, S. Denifl, T.D. Märk, N.L. Doltsinis, A.M. Ellis, and P. Scheier
      Electron Attachment to Formamide Clusters in Helium Nanodroplets
      J. Phys. Chem. A 114 (2010) 1633
    6. M. Gring, S. Gerlich, S. Eibenberger, S. Nimmrichter, T. Barrada, H. Ulbricht, M. Arndt, M. Müri, M. Mayor, M. Böckmann, and N.L. Doltsinis
      Influence of conformational molecular dynamics on matter wave interferometry
      Phys. Rev. A 81 (2010) 031604
    7. M. Böckmann, N.L. Doltsinis, and D. Marx
      Nonadiabatic hybrid quantum and molecular mechanical simulations of azobenzene photoswitching in bulk liquid environment
      J. Phys. Chem. A 114 (2010) 745


    1. P. Rodziewicz and N.L. Doltsinis
      Formic acid dimerization: evidence for species diversity from first principles simulations
      J. Phys. Chem. A 113 (2009) 6266
    2. R. Turansky, M. Konopka, N.L. Doltsinis, I. Stich, and D. Marx
      Optical, Mechanical, and Opto-Mechanical Switching of Anchored Dithioazobenzene Bridges
      Chem. Phys. Chem. 11 (2009) 345


    1. E.C. Beret, J.M. Martinez, R.R. Pappalardo, E. Sánchez-Marcos, N.L. Doltsinis, and D. Marx
      Explaining Asymmetric Solvation of Pt(II) versus Pd(II) in Aqueous Solution Revealed by Ab Initio Molecular Dynamics Simulation
      J. Chem. Theory Comput., 4 (2008) 2108-2121
    2. M. Böckmann, N.L. Doltsinis, and D. Marx
      On the Workings of Azobenzene Photoswitches in Bulk Materials
      Phys. Rev. E 78 (2008) 036101
    3. D. Kadzimirsz, D. Kramer, L. Sripanom, I.M. Oppel, P. Rodziewicz, N.L. Doltsinis, and G. Dyker
      A Domino Annulation Reaction under Willgerodt-Kindler Conditions
      J. Org. Chem. 73 (2008) 4644
    4. W.A. Adeagbo, N.L. Doltsinis, K. Klevakina, and J. Renner
      Transport Processes at a-quartz-water interfaces: Insights from First principles molecular dynamics simulations
      Chem. Phys. Chem. 9 (2008) 994
    5. E.C. Beret, R.R. Pappalardo, N.L. Doltsinis, D. Marx, and E. Sánchez-Marcos
      Aqueos Pd(II) and Pt(II): 'Anionic Hydration' Revealed by Car-Parrinello Simulation
      Chem. Phys. Chem. 9 (2008) 237
    6. C. Burisch. P.R.L. Markwick, N.L. Doltsinis, and J. Schlitter
      The 'dynamic distance' reaction coordinate for competing bonds: applications in classical and ab initio simulations
      J. Chem. Theory Comput. 4 (2008) 164
    7. H. Nieber and N.L. Doltsinis
      Elucidating ultrafast nonradiative decay of photoexcited uracil in aqueous solution by ab initio molecular dynamics
      Chem. Phys. 347 (2008) 405


    1. A. Mardyukov, E. Sanchez-Garcia, P. Rodziewicz, N.L. Doltsinis, and W. Sander
      Formamide dimers: a computational and matrix isolation study
      J. Phys. Chem. A 111 (2007) 10552
    2. P. Rodziewicz and N.L. Doltsinis
      Ab Initio Molecular Dynamics Free-Energy Study of Microhydration Effects on the Neutral-Zwitterion Equilibrium of Phenylalanine
      Chem. Phys. Chem. 8 (2007) 1959
    3. P.R.L. Markwick and N.L. Doltsinis
      Ultrafast repair of irradiated DNA: Nonadiabatic ab initio simulations of the GC photocycle
      J. Chem. Phys. 126 (2007) 175102
    4. S. Deachapunya, A. Stefanov, M. Berninger, H. Ulbricht, E. Reiger, N.L. Doltsinis, and M. Arndt
      Thermal and electrical properties of porthyrin derivatives and their relevance for molecule interferometry
      J. Chem. Phys. 126 (2007) 164304
    5. M. Böckmann, C. Peter, L. Delle Site, N.L. Doltsinis, K. Kremer, and D. Marx
      A classical atomistic force field for azobenzene compounds adapted for QM/MM simulations with applications to liquids and liquid crystals
      J. Chem. Theory Comput. 3 (2007) 1789
    6. P.R.L. Markwick, N.L. Doltsinis, and J. Schlitter
      Probing Irradiation Induced DNA Damage Mechanisms using Excited State Car-Parrinello Molecular Dynamics
      J. Chem Phys. 126 (2007) 045104
    7. N.L. Doltsinis, M. Burchard, W.V. Maresch, A.D. Boese and T. Fockenberg
      Ab initio molecular dynamics study of dissolved SiO2 in supercritical water
      J. Theor. Comp. Chem. 6 (2007) 49


    1. N.A. Besley and N.L. Doltsinis
      Ab Initio Finite Temperature Electronic Absorption Spectrum of Formamide
      J. Chem. Theory Comput. 2 (2006) 1598


    1. J.R. Asher, N.L. Doltsinis, and M. Kaupp
      Extended Car-Parrinello molecular dynamics and electronic g-tensors study of benzosemiquinone radical anion
      Magn. Reson. Chem. 43 (2005) S237
    2. N.L. Doltsinis and D.S. Kosov
      Plane wave/pseudopotential implementation of excited state gradients in density functional linear response theory: a new route via implicit differentiation
      J. Chem. Phys. 122 (2005) 144101
    3. H. Langer, N.L. Doltsinis, and D. Marx
      Excited state dynamics and coupled proton-electron transfer of guanine: from the gas phase via microsolvation to aqueous solution
      Chem. Phys. Chem. 6 (2005) 1734
    4. P.R.L. Markwick, N.L. Doltsinis, and D. Marx
      Targeted Car-Parrinello Molecular Dynamics: Elucidating Double Proton Transfer in Formic Acid Dimer
      J. Chem. Phy. 122 (2005) 054112
    5. N.L. Doltsinis and K. Fink
      Comment on "Excitations in photoactive molecules from quantum Monte Carlo" [J. Chem. Phys. 121 (2004) 5836]
      J. Chem. Phys. 122 (2005) 087101
    6. T.V. Gerya, W.V. Maresch, M. Burchard, V. Zakhartchouk, N.L. Doltsinis, and T. Fockenberger
      Thermodynamic modeling of quartz solubility and speciation of silica in aqueous fluid up to 1300 °C and 20 kbar based on the chain reaction formalism
      Eur. J. Mineral. 17 ( 2005) 269


    1. N.L. Doltsinis
      Ab initio surface hopping study of internal conversion of uridine
      Faraday Disc. 127 (2004) 231
    2. J.R. Asher, N.L. Doltsinis, and M. Kaupp
      Ab initio molecular dynamics simulations and g-tensor calculations of aqueous benzosemiquinone: effects of regular "T-stacked" hydrogen bonds
      J. Am. Chem. Soc. 126 (2004) 9854
    3. H. Langer and. N.L. Doltsinis
      Nonradiative decay of photoexcited methylated guanine
      Phys. Chem. Chem. Phys. 6 (2004) 2742
    4. N.L. Doltsinis
      Excited state proton transfer and internal conversion in o-hydroxybenzaldehyde: new sights from nonadiabatic ab initio molecular dynamics
      Mol. Phys. 102 (2004) 499


    1. H. Langer and N.L. Doltsinis
      Selective photostabilisation of guanine by methylation
      Phys. Chem. Chem. Phys. 5 (2003) 4516
    2. N.L. Doltsinis and M. Sprik
      Theoretical pKa estimates for solvated P(OH)5 from coordination constrained Car-Parrinello molecular dynamics
      Phys. Chem. Chem. Phys. 5 (2003) 2612
    3. H. Langer and N.L. Doltsinis
      Excited state tautomerism of the DNA base guanine: a restricted open-shell Kohn-Sham study
      J. Chem. Phys. 118 (2003) 5400


    1. J.E. Davies, N.L. Doltsinis, A.J. Kirby, C.D. Roussev, and M. Sprik
      Estimating pKa's for Pentaoxyphosphoranes
      J. Am. Chem. Soc. 124 (2002) 6594
    2. N.L. Doltsinis and D. Marx
      Nonadiabatic Car-Parrinello Molecular Dynamics
      Phys. Rev. Lett. 88 (2002) 166402



    1. N.L. Doltsinis and M. Sprik
      Electronic excitation spectra from time-dependent density functional response theory using plane wave methods
      Chem. Phys. Lett. 330 (2000) 563
    2. N.L. Doltsinis and P.J. Knowles
      Theoretical photoabsorption spectra of Ar+n clusters
      Chem. Phys. Lett. 325 (2000) 648
    3. A.D. Boese, N.L. Doltsinis, N.C. Handy, and M. Sprik
      New Generalised gradient approximation functionals
      J. Chem. Phys. 112 (2000) 1670


    1. N.L. Doltsinis
      Semiempirical calculations on the photoabsorption spectra of Xe+n
      Mol. Phys. 97 (1999) 847
    2. N.L. Doltsinis and P.J. Knowles
      Theoretical photoabsorption spectrum of Ar3+
      Chem. Phys. Lett. 301 (1999) 241
    3. N.L. Doltsinis, P.J. Knowles and F.Y. Naumkin
      Induced dipole-induced dipole interactions in Ar+n clusters
      Mol. Phys. 96 (1999) 749


    1. N.L. Doltsinis and P.J. Knowles
      Accurate diatomics-in-molecules calculations on Ar+n clusters
      Mol. Phys. 94 (1998) 981


    1. N.L. Doltsinis and P.J. Knowles
      Theoretical determination of the heat of formation of methylene
      J. Chem. Soc. 93 (1997) 2025

  • Book chapters / Review articles

    1. N.L. Doltsinis, J. Bachmann, T. Koch, C. Schwermann, T. Winands
      Trendbericht Theoretische Chemie 2017: Optimierung organischer Solarzellen mit Multiskalensimulationen
      Nachrichten aus der Chemie, 66 (2018) 320-324
    2. N.L. Doltsinis
      Time-dependent Density Functional Theory
      in Many-Electron Approaches in Physics, Chemistry and Mathematics, edited by V. Bach and L. Delle Site in the series Mathematical Physics Studies (Springer, 2014)
    3. N.L. Doltsinis
      Simulating light-induced processes in soft matter
      in Hierarchical Methods for Dynamics in Complex Molecular Systems, edited by G. Gompper, J. Grotendorst, D. Marx, and G. Sutmann (IAS, FZ Jülich, 2012)
    4. C. Lorenz and N. L. Doltsinis
      Molecular Dynamics Simulation: from ’Ab Initio’ to ’Coarse Grained’
      in Handbook of Computational Chemistry, edited by J. Leszczynski (Springer, 2012)
    5. N. L. Doltsinis, P.R.L. Markwick, H. Nieber, and H. Langer
      Ultrafast radiationless decay in Nucleic Acids: Insights From Nonadiabatic Ab Initio Molecular Dynamics
      in Radiation Induced Molecular Phenomena in Nucleic Acid, edited by M. K. Shukla and J. Leszczynski under the book series Challenges and Advances in Computational Chemistry and Physics edited by J. Leszczynski (Springer, Netherlands, 2008)
    6. N.L. Doltsinis
      Molecular dynamics beyond the Born-Oppenheimer approximation: mixed quantum-classical approaches
      in Computational Nanoscience: Do it yourself!, edited by S. Blügel, J. Grotendorst and D. Marx (NIC, FZ Jülich, 2006)
    7. N.L. Doltsinis
      Free energy and rare events in molecular dynamics
      in Computational Nanoscience: Do it yourself!, edited by S. Blügel, J. Grotendorst and D. Marx (NIC, FZ Jülich, 2006)
    8. N.L. Doltsinis
      Time-dependent density functional theory
      in Computational Nanoscience: Do it yourself!, edited by S. Blügel, J. Grotendorst and D. Marx (NIC, FZ Jülich, 2006)
    9. N.L. Doltsinis and D. Marx
      First Principles Molecular Dynamics Involving Excited States and Nonadiabatic Transitions
      J. Theor. Comp. Chem. 1 (2002) 319–349
    10. N.L. Doltsinis
      Nonadiabatic Dynamics: Mean-Field and Surface Hopping
      in Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, edited by J. Grotendorst, D. Marx, and A. Muramatsu (NIC, FZ Jülich, 2002)

    Book reviews

    1. N.L. Doltsinis
      Fundamentals of Quantum Chemistry
      Angew. Chem. Int. Ed. 41, (2002) 1968; Angew. Chem. 114 (2002) 2061

    Popular Science articles

    1. N.L. Doltsinis, W. Sander und D. Marx
      Photochemische Reaktionen im Virtuellen Labor: vom Lichtblitz zum Lichtblick
      ChemieRUBIN (2003) 33

    Conference Proceedings

    1. M. Konopka, R. Turansky, N.L. Doltsinis, D. Marx, and I. Stich
      Azobenzene-Metal Junction as aMechanically and Opto-Mechanically Driven Switch
      High Performance Computing in Science and Engineering ’08, (2009) 95–108
    2. M. Konopka, R. Turansky, N.L. Doltsinis, D. Marx, and I. Stich
      Organometallic Nanojunctions Probed by Different Chemistries: Thermo-, Photo-, and Mechano-Chemistry
      Advances in Solid State Physics, 48 (2009) 219–235
    3. M. Burchard, W. V. Maresch∗, N.L. Doltsinis, T. Fockenberg, and W. A. Adeagbo
      A complete thermodynamic formalism for high-pressure aqueous silicate solutions in the model system CaO-SiO2-H2O
      Geochimica et Cosmochimica Acta, 72 (2008) A119 Suppl. S1
    4. W. A. Adeagbo and N.L. Doltsinis
      Ab initio molecular dynamics study of Ca2+ in water: Speciation as a function of P, T and pH
      Geochimica et Cosmochimica Acta, 71 (2007) A6 Suppl. S
    5. N.L. Doltsinis, W. V. Maresch, M. Burchard, and T. Fockenberg
      Dissolved quartz in supercritical water: Insights from ab initio molecular dynamics simulations
      Geochimica et Cosmochimica Acta, 71 (2007) A230 Suppl. S
    6. H. Langer, N.L. Doltsinis, and D. Marx
      Nonadiabatic Car-Parrinello Molecular Dynamics Study of the Tautomerism of DNA Bases
      NIC Symposium 2004, edited by D. Wolf, G. Münster, and M. Kremer (NIC, FZ Jülich, 2004)