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Publications
- N. A. Besley and N. L. Doltsinis:
Ab Initio Finite Temperature
Electronic Absorption Spectrum of Formamide,
J. Chem. Theory Comput., (2006) in press.
- J. R. Asher, N. L. Doltsinis, and M. Kaupp:
Extended Car-Parrinello molecular dynamics and electronic g-tensors study of benzosemiquinone radical a
nion,
Magn. Reson. Chem., 43 (2005) S237.
- 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,
ChemPhysChem, 6 (2005) 1734.
- 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.
- N. L. Doltsinis and K. Fink:
Comment on "Excitations in photoactive molecules from quantum
Monte Carlo" [J. Chem. Phys. 121, 5836 (2004)],
J. Chem. Phys., 122 (2005) 087101.
- P. Markwick, N. L. Doltsinis and D. Marx:
Targeted Car-Parrinello Molecular Dynamics: Elucidating Double
Proton Transfer in Formic Acid Dimer,
J. Chem. Phys.,
122 (2005) 054112.
[pdf]
- T. V. Gerya, W. V. Maresch, M. Burchard,
V. Zakhartchouk, N. L. Doltsinis, and T. Fockenberg:
Thermodynamic modeling of quartz solubility and speciation of silica
in aqueous fluid up to 1300° and 20 kbar based on the chain
reaction formalism,
Eur. J. Mineral., in press.
- N. L. Doltsinis:
Ab initio surface hopping study of
internal conversion of uridine,
Faraday Disc., 127 (2004) 231.
[pdf]
- J. R. Asher, N. L. Doltsinis, and M. Kaupp:
Ab initio molecular dynamics simulations and g-tensor calculations of
aqueous benzosemiquinone: effects of regular and "T-stacked"
hydrogen bonds,
J. Am. Chem. Soc., 126 (2004) 9854 - 9861.
[pdf]
- H. Langer, N. L. Doltsinis, and D. Marx:
Nonadiabatic
Car-Parrinello Molecular Dynamics Study of the
Tautomerism of DNA Bases,
in NIC Symposium 2004, edited by D. Wolf,
G. Münster, and M. Kremer (NIC, FZ Jülich, 2004).
[pdf]
- H. Langer and N. L. Doltsinis:
Nonradiative decay
of photoexcited methylated guanine,
Phys. Chem. Chem. Phys., 6 (2004) 2742 - 2748.
[pdf]
- N. L. Doltsinis:
Excited state proton transfer and internal
conversion in o-hydroxybenzaldehyde: new insights from
nonadiabatic ab initio molecular dynamics,
Mol. Phys., 102 (2004) 499 - 506.
[pdf]
- H. Langer and N. L. Doltsinis:
Selective
photostabilisation of guanine by methylation,
Phys. Chem. Chem. Phys., 5
(2003) 4516 - 4518.
[pdf]
- 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 - 2618.
[pdf]
- 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 - 5407.
[pdf]
- N. L. Doltsinis and D. Marx:
First Principles Molecular
Dynamics Involving Excited States and Nonadiabatic
Transitions,
J. Theor. Comp. Chem., 1
(2002) 319 - 349.
[pdf]
- N. L. Doltsinis and D. Marx:
Nonadiabatic Car-Parrinello Molecular Dynamics,
Phys. Rev. Letters, 88 (2002) 166402.
[pdf]
- 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).
[pdf]
- 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 - 6599.
[pdf]
- N. L. Doltsinis and M. Sprik:
Electronic excitation spectra from time-dependent density functional response theory using plane wave methods,
Chem. Phys. Letters, 330 (2000) 563 - 569.
[pdf]
- N. L. Doltsinis and P. J. Knowles:
Theoretical photoabsorption spectra of Arn+clusters,
Chem. Phys. Letters, 325 (2000) 648 - 654.
[pdf]
- A. D. Boese, N. L. Doltsinis, N. C. Handy, and M. Sprik:
New generalised gradient approximation functionals,
J. Chem. Phys., 112 (2000) 1670 - 1678.
[pdf]
- N. L. Doltsinis:
Semiempirical calculations on the photoabsorption spectra of Xen+,
Mol. Phys., 97
(1999) 847 - 852.
[pdf]
- N. L. Doltsinis and P. J. Knowles:
Theoretical photoabsorption spectrum of Ar3+,
Chem. Phys. Letters
301 (1999) 241 - 247.
[pdf]
- N. L. Doltsinis, P. J. Knowles, and F. Yu. Naumkin:
Induced dipole - induced dipole interactions in Arn+ clusters ,
Mol. Phys. 96 (1999) 749 - 756.
- N. L. Doltsinis and P. J. Knowles:
Accurate diatomics-in-molecules calculations on Arn+ clusters ,
Mol. Phys.
, 94 (1998) 981 - 987.
[pdf]
- N. L. Doltsinis and P. J. Knowles:
Theoretical determination of the heat of formation of methylene,
J. Chem. Soc., Faraday Trans.,
93 (1997) 2025 - 2028.
[pdf]
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