Ab initio molecular dynamics simulation of liquid water:
Comparison of three gradient-corrected density functionals,
M. Sprik, J. Hutter, and M. Parrinello; J. Chem.
Phys. 105, 1142-1152
(1996) On-line link
Non empirical calculations of a hydrated RNA
duplex, J. Hutter, P. Carloni, and M. Parrinello; J.
Am. Chem. Soc. 118, 8710-8712
(1996) On-line link
A First Principles investigation of the Structure of a
Bacteriochlorophyll Crystal, M. Marchi, J. Hutter, and M.
Parrinello; J. Am. Chem. Soc. 118, 7847-7848
(1996) On-line link
Separable Dual-Space Gaussian Pseudopotentials,
S. Goedecker, M. Teter, and J. Hutter; Phys. Rev. B
54, 1703-1710
(1996) On-line
link
Response function basis sets: Application to density functional
calculations, G. Lippert, J. Hutter, P. Ballone, and M.
Parrinello; J. Phys. Chem. 100, 6231-6235
(1996) On-line
link
1995
Carboplatin versus cisplatin: density functional approach to
their molecular properties, E. Tornaghi, W. Andreoni, P.
Carloni, J. Hutter, and M. Parrinello; Chem. Phys.
Lett. 246, 469-474
(1995) On-line
link
Integrating the Car-Parrinello equations: III. Techniques for
ultrasoft pseudopotentials, J. Hutter, M. Tuckerman, and M.
Parrinello; J. Chem. Phys.102, 859-871
(1995) On-line
link
Density functional study of small aqueous Be2+
clusters, D. Marx, J. Hutter, and M. Parrinello; Chem.
Phys. Lett. 241, 457
(1995) On-line
link
The Molecular and Electronic Structure of s-tetrazine in the
Ground and First Excited State: A Theoretical
Investigation, M. Schütz, J. Hutter, and H. P.
Lüthi; J. Chem. Phys. 103, 7048-7057
(1995) On-line link
Structure and Bonding in Cisplatin and other Pt(II)
Complexes, P. Carloni, W. Andreoni, J. Hutter, A. Curioni,
P. Giannozzi, and M. Parrinello; Chem. Phys.
Lett.234, 50-56
(1995) On-line
link
C61H2 in Molecular and Solid Phases:
Density-Functional approach to Structural and Electronic
Properties, A. Curioni, P. Giannozzi, J. Hutter, and W.
Andreoni; J. Phys. Chem.99, 4008-4014
(1995) On-line
link
1994
Ab initio molecular dynamics study of 1,3,5-trioxane and
1,3-dioxolane protolysis, A. Curioni, W. Andreoni, J.
Hutter, H. Schiffer, and M. Parrinello; J. Am. Chem.
Soc. 116, 11251-11255
(1994) On-line
link
Exponential Transformation of Molecular Orbitals,
J. Hutter, M. Parrinello, and S. Vogel; J. Chem.
Phys.101, 3862-3865
(1994) On-line
link
Electronic Structure Optimisation in Plane-Wave-Based Density
Functional Calculations by Direct Inversion in the Iterative
Subspace, J. Hutter, H.P. Lüthi, and M.
Parrinello; Comput. Mat. Sci., 2, 244-248
(1994) On-line
link
The Molecular Structure of C6: A Theoretical
Investigation, J. Hutter and H.P. Lüthi; J. Chem.
Phys., 101, 2213-2216
(1994)On-line link
Structures and Vibrational Frequencies of the Carbon Molecules
C2- C18 Calculated by Density Functional
Theory, J. Hutter, H.P. Lüthi, and F. Diederich; J. Am.
Chem. Soc.116, 750-756
(1994) On-line
link
Up to 1993
The structure of n-fold negatively charged C60
(n=1,2,...,6), J. Hutter and H.P. Lüthi; Int. J.
Quantum Chem. 46, 81-86
(1993) On-line
link
Third Order Methods for Molecular Geometry
Optimisations, S. Vogel, T.H. Fischer, J. Hutter, and H.P.
Lüthi; Int. J. Quantum Chem.45, 679-688
(1993) On-line
link
Direct SCF Structure Optimisation of Large Molecules on Networks
of Workstations, S. Vogel, J. Hutter, T.H. Fischer, and
H.P. Lüthi; Int. J. Quantum Chem. 45, 665-678
(1993) On-line
link
Nonlinear Optics of Quantum-Confined Structures, Including
Quantum Wells and Semiconductor-Doped
Glasses, Contemporary Nonlinear Optics, Eds. G. V.
Agrawal and R. W. Boyd, Academic Press, New York 1991 C. Flytzanis
and J. Hutter
Impact of Electron Confinement on Optical
Nonlinearities, in Nonlinear Optical Properties of
Organic Molecules and Polymers, NATO ASI SER., SER. E, Ed. J. Kajzar,
Kluwer, Amsterdam 1991 J. Hutter and C. Flytzanis
Ab initio CI Calculation of the Electronic States of HOOH :
Oscillator Strengths and Optical Rotatory Strength, J.
Hutter, H. P. Lüthi, and T.-K. Ha; J. Mol. Struc.
(Theochem)234, 515-523
(1991) On-line
link
Theoretical and Computational Aspects of the Nonlinear Optical
Properties of Molecules and Molecular Clusters, G. H.
Wagnière and J. Hutter; J. Opt. Soc. Am. B6,
693-702
(1989) On-line
link
Second Harmonic Generation in Quinquethienyl
Monolayers, G.Marowsky, R. Steinhoff, L. F. Chi, J. Hutter,
and G. Wagnière; Physical Review B38, 6274-6278
(1988)On-line
link
Nonlinear Optical Properties of Organic Molecules : A
Theoretical Study with Semi-Empirical Methods, J. Hutter
and G. H. Wagnière; J. Mol. Struc. 175, 159-164
(1988) On-line
link