Publications AG Doltsinis
2024 - 2020
2024
2023
- T. Reichenauer, M. Böckmann, K. Ziegler, V. Kumar, B.J. Ravoo, N.L. Doltsinis, S. Schlücker
Photoswitching of arylazopyrazoles upon S1 (nπ*) excitation studied by transient absorption and ab-initio molecular dynamics
ChemRxiv 2023-x3w8t - M.E. Gutierrez Suburu, M. Blanke, A. Hepp, O. Maus, D. Schwab, N.L. Doltsinis, W.G. Zeier, M. Giese, J. Voskuhl, C.A. Strassert
Pt(II) Complexes with Tetradentate C^N*N^C Luminophores: From Supramolecular Interactions to Temperature-Sensing Materials with Memory and Optical Readouts
Molecules 28, 7353 (2023) - J. Ren, M. Koy, H. Osthues, B. Schulze Lammers, C. Gutheil, M. Nyenhuis, Q. Zheng, Y. Xiao, L. Huang, A. Nalop, Q. Dai, H.-J. Gao, H. Mönig, N.L. Doltsinis, H. Fuchs, and F. Glorius
On-surface synthesis of ballbot-type N-heterocyclic carbene polymers
Nat. Chem. 15, 1737-1744 (2023) - T.C. Hung, Y. Godinez-Loyola, M. Steinbrecher, B. Kiraly, A.A. Khajetoorians, N.L. Doltsinis, C.A. Strassert, D. Wegner
Activating the fluorescence of a Ni(II) complex by energy transfer
arXiv:2307.09984 - C. Förster, H. Osthues, D. Schwab, N.L. Doltsinis, K. Heinze
Quantum Chemical Study of the Pressure-dependent Phosphorescence of [Cr(ddpd)2]3+ in the Solid State
ChemPhysChem 24, e202300165 (2023) - I.F. de Vries, H. Osthues, N.L. Doltsinis
Thermal conductivity across transition metal dichalcogenide bilayers
iScience 26, 106447 (2023) - M. Merkel, A. Elizabetz, M. Böckmann, H. Mönig, C. Denz, N.L. Doltsinis
Understanding the formation of surface relief gratings in azopolymers: A combined molecular dynamics and experimental study
J. Chem. Phys. 158, 104905 (2023) - T. Theiss, S. Buss, I. Maisuls, R. López-Arteaga, D. Brünink, J. Kösters, A. Hepp, N.L. Doltsinis, E.A. Weiss, and C.A. Strassert
Room-Temperature Phosphorescence from Pd(II) and Pt(II) Complexes as Supramolecular Luminophores: The Role of Self-Assembly, Metal-Metal Interactions, Spin-Orbit Coupling, and Ligand-Field Splitting
J. Am. Chem. Soc. 145 (7), 3937-3951 (2023)
2022
- H. Osthues, N.L. Doltsinis
ReaxFF-based nonadiabatic dynamics method for azobenzene derivatives
J. Chem. Phys. 157, 244101 (2022) - J. Friedel, M. Krause, R. Jordan, I. Maisuls, D. Brünink, D. Schwab, N.L. Doltsinis, C.A. Strassert, A. Klein
Triplet emitting C^N^C cyclometalated dibenzo[c,h]acridine Pt(II) complexes
Molecules 27, 8054 (2022) - M. Krause, J. Friedel, S. Buss, D. Brünink, A. Berger, C.A. Strassert, N.L. Doltsinis, A. Klein
Isoelectronic Pt(II) complexes of cyclometalating C^N^N ligands with phenyl/(benzo)thiophenyl and pyridyl/(benzo)thiazolyl moieties
Dalton Trans., 2022, 51, 16181-16194 - N.L. Gulay, H. Osthues, S. Amirjalayer, N.L. Doltsinis, M.K. Reimann, Y.M. Kalychak, R. Pöttgen
bcc Superstructures: RE2RuIn with RE = Sc, Y, Dy-Tm and Lu
Dalton Trans., 2022, 51, 14156-14164 - M. Korff, T.O. Paulisch, F. Glorius, N.L. Doltsinis, B. Wünsch
Photocatalytic Isomerization of (E)-Anethole to (Z)-Anethole
Molecules 27, 5342 (2022) - M. Nyenhuis, I. Schönrath, P.N. Kamzeeva, T.S. Zatsepin, J. Müller, N.L. Doltsinis, A.V. Aralov
Benzothiazole-substituted 1,3‑diaza‑2‑oxophenoxazine as a luminescent nucleobase surrogate for silver(I)-mediated base pairing
Dalton Trans., 2022, 51, 13386-13395 - J. Rickhoff, N.B. Arndt, M. Böckmann, N.L. Doltsinis, B.J. Ravoo, L. Kortekaas
Reversible, red-shifted photoisomerization in protonated azobenzenes
J. Org. Chem. 87 (16), 10605 (2022) - Z. Wang, M. Das, C. Gutheil, H. Osthues, F. Strieth-Kalthoff, A. Timmer, N.L. Doltsinis, W. Wang, L. Chi, F. Glorius
Surface Modification with a Fluorinated N-Heterocyclic Carbene on Au: Effect on Contact Resistance in Organic Field Effect Transistors
J. Mater. Chem. C 10, 8589 (2022) - S. Cembellin, I. Maisuls, C.G. Daniliuc, H. Osthues, N.L. Doltsinis, C.A. Strassert, F. Glorius
One-step synthesis of indolizino[3,4,5-ab]isoindoles by manganese(i)-catalyzed C-H activation: structural studies and photophysical properties
Org. Biomol. Chem. 20, 796 (2022) - N. Arndt, F. Schlüter, M. Böckmann, T. Adolphs, H. Arlinghaus, N.L. Doltsinis, B.J. Ravoo
Self-Assembled Monolayers of Arylazopyrazoles on Glass and Silicon Oxide: Photoisomerization and Photoresponsive Wettability
Langmuir 38 (2), 735 (2022) - R. von der Stück, M. Krause, D. Brünink, S. Buss, N.L. Doltsinis, C.A. Stassert, A. Klein
Luminescent Pd(II) Complexes with Tridentate -C^N^N Aryl-pyridine-(benzo)thiazole Ligands
Z. Anorg. Allg. Chem. 648, e202100278 (2022)
2021
- J. Bachmann, N.L. Doltsinis
Adaptive partitioning molecular dynamics using an extended Hamiltonian approach
J. Chem. Phys. 155, 144104 (2021) - L. Kortekaas, J. Simke, N.B. Arndt, M. Böckmann, N.L. Doltsinis, B.J. Ravoo
Acid-catalyzed liquid-to-solid transitioning of arylazoisoxazole photoswitches
Chem. Sci. 12, 11338 (2021) - T. Koch, J. Bachmann, T. Lettmann, N.L. Doltsinis
Multiscale modelling of charge transport in P3HT:DIPBI bulk heterojunction organic solar cells
Phys. Chem. Chem. Phys. 23, 12233 (2021) - I. Maisuls, C. Wang, M.E. Gutierrez Suburu, S. Wilde, C.-G. Daniliuc, D. Brünink, N.L. Doltsinis, S. Ostendorp, G. Wilde, J. Kösters, U. Resch-Genger, C.A. Strassert
Ligand-controlled and nanoconfinement-boosted luminescence employing Pt(II) and Pd(II) complexes: from color-tunable aggregation-enhanced dual emitters towards self-referenced oxygen reporters
Chem. Sci. 12, 3270 (2021) - C. Paulsen, C. Benndorf, D. Günther, O. Oeckler, H. Osthues, N.L. Doltsinis, V. Galéa-Clolus, P. Clolus and R. Pöttgen
Linarite from Cap Garonne
Z. Naturforsch. B 76 (10-12), 577 (2021) - H. Osthues, C. Schwermann, J.A. Preuß, T. Deilmann, R. Bratschitsch, M. Rohlfing, and N.L. Doltsinis
Covalent photofunctionalization and electronic repair of 2H-MoS2 via nitrogen incorporation
Phys. Chem. Chem. Phys. 23, 18517 (2021)
2020
- C. Schwermann, N.L. Doltsinis
Exciton Transfer Free Energy from Car-Parrinello Molecular Dynamics
Phys. Chem. Chem. Phys. 22 (2020) 10526-10535 - D.T. Nguyen, M. Freitag, C. Gutheil, K. Sotthewes, B.J. Tyler, M. Böckmann, M. Das, F. Schlüter, N.L. Doltsinis, H.F. Arlinghaus, B.J. Ravoo, F. Glorius
An Arylazopyrazole‐Based N‐Heterocyclic Carbene as a Photoswitch on Gold Surfaces: Light‐Switchable Wettability, Work Function, and Conductance
Angew. Chem. Int. Ed. 59 (2020) 13651-13656 - J. Keuter, C. Schwermann, A. Hepp, K. Bergander, J. Droste, M.R. Hansen, N.L. Doltsinis, C. Mück-Lichtenfeld, F. Lips
A highly unsaturated six-vertex amido-substituted silicon cluster
Chem. Sci. 11 (2020) 5895-5901 - M. Neugebauer, S. Schmitz, D. Brünink, N.L. Doltsinis, and A. Klein
Dynamics of the efficient cyclometalation of the undercoordinated organoplatinum complex [Pt(COD)neoPh]+ (neoPh=2-methyl-2-phenypropyl)
New J. Chem. 44, 19238 (2020) - J. Bachmann, I. Schönrath, J. Müller, and N.L. Doltsinis
Dynamic Structure and Stability of DNA Duplexes Bearing a Dinuclear Hg(II)-Mediated Base Pair
Molecules 25, 4942 (2020) - M. Krause, R. von der Stück, D. Brünink, S. Buss, N.L. Doltsinis, C.A. Strassert, and A. Klein
Platinum and Palladium Complexes of Tridentate -C^N^N (Phen-ide)-pyridine-thiazol Ligands - A case study involving spectroelectrochemistry, photoluminescence spectroscopy and TD-DFT calculations
Inorganica Chimica Acta 518, 2020, 120093 - M. Cnudde, D. Brünink, N.L. Doltsinis, and C.A. Strassert
Tetradentate N^N°N^N-type luminophores for Pt(II) complexes: Synthesis, photophysical and quantum-chemical investigation
Inorganica Chimica Acta 518, 2020, 120090 - C. Schwermann, S. Linden, N.L. Doltsinis, and H. Zacharias
On-Surface Chemistry Induced by Long-Lived Excitons: (NO)2 Dissociation on C60
J. Phys. Chem. Lett. 11, 5490 (2020) - J. Ren, M. Freitag, C. Schwermann, A. Bakker, S. Amirjalayer, A. Rühling, H.-Y. Gao, N.L. Doltsinis, F. Glorius, and H. Fuchs
A Unidirectional Surface-Anchored N-Heterocyclic Carbene Rotor
ACS Nano Lett. 20, 5922 (2020) - D. Nguyen, M. Freitag, C. Gutheil, K. Sotthewes, B.J. Tyler, M. Böckmann, M. Das, F. Schlüter, N.L. Doltsinis, H.F. Arlinghaus, B.J. Ravoo, and F. Glorius
Ein auf Arylazopyrazol basierendes N‐heterocyclisches Carben als Photoschalter auf Goldoberflächen: Lichtschaltbare Benetzbarkeit, Austrittsarbeit und Leitwert
Angew. Chemie 132, 13754 (2020) - B. Liu, M. Böckmann, W. Jiang, N.L. Doltsinis, and Z. Wang
Perylene Diimide-Embedded Double [8]Helicenes
J. Am. Chem. Soc. 142, 7092 (2020) - S. Garbe, M. Krause, A. Klimpel, I. Neundorf, P. Lippmann, I. Ott, D. Brünink, C.A. Strassert, N.L. Doltsinis, and A. Klein
Cyclometalated Pt Complexes of CNC Pincer Ligands: Luminescence and Cytotoxic Evaluation
ACS Organometallics 39, 746 (2020) - S. Riebe, C. Wölper, J. Balszuweit, M. Hayduk, M.E. Gutierrez Suburu, C.A. Strassert, N.L. Doltsinis, and J. Voskuhl
Understanding the Role of Chalcogens in Ether-Based Luminophores with Aggregation-Induced Fluorescence and Phosphorescence
Chem. Photo Chem. 4, 398 (2020) - Z. Ma, T. Winands, N. Liang, D. Meng, W. Jiang, N.L. Doltsinis, Z. Wang
A C2-symmetric triple [5]helicene based on N-annulated triperylene hexaimide for chiroptical electronics
Science China Chemistry 63, 208-214 (2020)
2019 - 2010
2019
- J. Ren, M. Cnudde, D. Brünink, S. Buss, C.G. Daniliuc, L. Liu, H. Fuchs, C.A. Strassert, H.-Y. Gao, N.L. Doltsinis
On-Surface Reactive Planarization of Pt(II) Complexes
Angew. Chem. Int. Ed. 58 (2019), 15396-15400 - J. Ren, M. Cnudde, D. Brünink, S. Buss, C.G. Daniliuc, L. Liu, H. Fuchs, C.A. Strassert, H.-Y. Gao, N.L. Doltsinis
Reaktive Oberflächenplanarisierung von Pt(II)-Komplexen
Angew. Chem. 131 (2019) 15542-15546 - N. Sandmann, J. Bachmann, A. Hepp, N.L. Doltsinis, J. Müller
Copper(II)-mediated base pairing involving the artificial nucleobase 3H-imidazo-[4,5-f]quinolin-5-ol
Dalton Trans. 48 (2019) 10505-10515 - G. Liu, T. Koch, Y. Li, N.L. Doltsinis, Z. Wang
Nanographene Imides Featuring Dual-Core Sixfold [5]Helicenes
Angew. Chem. 58 (2019), 178-183
2018
- 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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
2017
- W. Fan, T. Winands, N.L. Doltsinis, Y. Li, Z. Wang
Decatwistacene with a 170° Torsion
Angew. Chem. Int. Ed., 56 (2017) 15373-153377 - 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, 9144 (2017) - 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 - 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) - 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
2016
- 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 - 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) - 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 - 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 - 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 - 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 - 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 - 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
2015
- 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 - 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 - 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 - 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 - 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 - 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
2014
- 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 - 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 - 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 - 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 - 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 - 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
2013
- 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 - 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 - 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 - 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 - 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
2012
- 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 - 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 - 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
2011
- 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 - 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 - 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 - 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
2010
- 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 - 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 - M. Böckmann, N.L. Doltsinis, and D. Marx
Unravelling a Chemically Enhanced Photoswitch: Bridged Azobenzene
Angew. Chem. Int. Ed. 49 (2010) 3382 - H. Nieber, A. Hellweg, and N.L. Doltsinis
Recyclization rate of a photocleaved peptide from multiscale simulation
J. Am. Chem. Soc. 132 (2010) 1778 - 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 - 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 - 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
- J. Ren, M. Cnudde, D. Brünink, S. Buss, C.G. Daniliuc, L. Liu, H. Fuchs, C.A. Strassert, H.-Y. Gao, N.L. Doltsinis
2009 - 2000
2009
- P. Rodziewicz and N.L. Doltsinis
Formic acid dimerization: evidence for species diversity from first principles simulations
J. Phys. Chem. A 113 (2009) 6266 - 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
2008
- 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 - M. Böckmann, N.L. Doltsinis, and D. Marx
On the Workings of Azobenzene Photoswitches in Bulk Materials
Phys. Rev. E 78 (2008) 036101 - 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 - 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 - 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 - 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 - 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
2007
- 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 - 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 - 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 - 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 - 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 - 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 - 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
2006
-
N.A. Besley and N.L. Doltsinis
Ab Initio Finite Temperature Electronic Absorption Spectrum of Formamide
J. Chem. Theory Comput. 2 (2006) 1598
2005
- 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 - 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 - 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 - 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 - 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 - 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
2004
- N.L. Doltsinis
Ab initio surface hopping study of internal conversion of uridine
Faraday Disc. 127 (2004) 231 - 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 - H. Langer and. N.L. Doltsinis
Nonradiative decay of photoexcited methylated guanine
Phys. Chem. Chem. Phys. 6 (2004) 2742 - 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
2003
- H. Langer and N.L. Doltsinis
Selective photostabilisation of guanine by methylation
Phys. Chem. Chem. Phys. 5 (2003) 4516 - 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 - 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
2002
- 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 - N.L. Doltsinis and D. Marx
Nonadiabatic Car-Parrinello Molecular Dynamics
Phys. Rev. Lett. 88 (2002) 166402
2000
- 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 - N.L. Doltsinis and P.J. Knowles
Theoretical photoabsorption spectra of Ar+n clusters
Chem. Phys. Lett. 325 (2000) 648 - A.D. Boese, N.L. Doltsinis, N.C. Handy, and M. Sprik
New Generalised gradient approximation functionals
J. Chem. Phys. 112 (2000) 1670
- P. Rodziewicz and N.L. Doltsinis
1999 -1997
1999
- N.L. Doltsinis
Semiempirical calculations on the photoabsorption spectra of Xe+n
Mol. Phys. 97 (1999) 847 - N.L. Doltsinis and P.J. Knowles
Theoretical photoabsorption spectrum of Ar3+
Chem. Phys. Lett. 301 (1999) 241 - N.L. Doltsinis, P.J. Knowles and F.Y. Naumkin
Induced dipole-induced dipole interactions in Ar+n clusters
Mol. Phys. 96 (1999) 749
1998
- N.L. Doltsinis and P.J. Knowles
Accurate diatomics-in-molecules calculations on Ar+n clusters
Mol. Phys. 94 (1998) 981
1997
- N.L. Doltsinis and P.J. Knowles
Theoretical determination of the heat of formation of methylene
J. Chem. Soc. 93 (1997) 2025
- N.L. Doltsinis