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Results: 1-25/35
Authors:
Kongsted, J
Osted, A
Jensen, L
Astrand, PO
Mikkelsen, KV
Citation: J. Kongsted et al., Frequency-dependent polarizability of boron nitride nanotubes: A theoretical study, J PHYS CH B, 105(42), 2001, pp. 10243-10248
Authors:
Jorgensen, S
Ratner, MA
Mikkelsen, KV
Citation: S. Jorgensen et al., Time-resolved two-photon photoemission spectroscopy of image potential states: A phenomenological approach, J CHEM PHYS, 115(9), 2001, pp. 4314-4321
Authors:
Jorgensen, S
Ratner, MA
Mikkelsen, KV
Citation: S. Jorgensen et al., Heterogeneous solvation: An ab initio approach, J CHEM PHYS, 115(8), 2001, pp. 3792-3803
Authors:
Poulsen, TD
Kongsted, J
Osted, A
Ogilby, PR
Mikkelsen, KV
Citation: Td. Poulsen et al., The combined multiconfigurational self-consistent-field/molecular mechanics wave function approach, J CHEM PHYS, 115(6), 2001, pp. 2393-2400
Authors:
Poulsen, TD
Ogilby, PR
Mikkelsen, KV
Citation: Td. Poulsen et al., A quantum mechanical method for calculating nonlinear optical properties of condensed phase molecules coupled to a molecular mechanics field: A quadratic multiconfigurational self-consistent-field/molecular mechanics response method, J CHEM PHYS, 115(17), 2001, pp. 7843-7851
Authors:
Jorgensen, S
Ratner, MA
Mikkelsen, KV
Citation: S. Jorgensen et al., Nonlinear optical response of molecule in inhomogeneous solvation environment: A response theory formalism, J CHEM PHYS, 115(17), 2001, pp. 8185-8192
Authors:
Jorgensen, S
Ratner, MA
Mikkelsen, KV
Citation: S. Jorgensen et al., Potential energy surfaces of image potential states, J CHEM PHYS, 114(8), 2001, pp. 3790-3799
Authors:
Jorgensen, S
Ratner, MA
Mikkelsen, KV
Citation: S. Jorgensen et al., Wavefunctions and eigenvalues of image potential states, J CHEM PHYS, 114(8), 2001, pp. 3800-3808
Authors:
Nielsen, CB
Mikkelsen, KV
Sauer, SPA
Citation: Cb. Nielsen et al., A multipole second order Moller-Plesset solvent reaction field method, J CHEM PHYS, 114(18), 2001, pp. 7753-7760
Authors:
Poulsen, TD
Mikkelsen, KV
Fripiat, JG
Jacquemin, D
Champagne, B
Citation: Td. Poulsen et al., MP2 correlation effects upon the electronic and vibrational properties of polyyne, J CHEM PHYS, 114(13), 2001, pp. 5917-5922
Authors:
Gross, A
Mikkelsen, KV
Stockwell, WR
Citation: A. Gross et al., A phase-space method for arbitrary bimolecular gas-phase reactions: Theoretical description, INT J QUANT, 84(5), 2001, pp. 479-492
Authors:
Gross, A
Mikkelsen, KV
Stockwell, WR
Citation: A. Gross et al., A phase-space method for arbitrary bimolecular gas-phase reactions: Application to the CH3CHO+HOand CH3OOH+HOreactions, INT J QUANT, 84(5), 2001, pp. 493-512
Authors:
Jensen, L
Astrand, PO
Mikkelsen, KV
Citation: L. Jensen et al., An atomic capacitance-polarizability model for the calculation of molecular dipole moments and polarizabilities, INT J QUANT, 84(5), 2001, pp. 513-522
Authors:
Jensen, KP
Mikkelsen, KV
Citation: Kp. Jensen et Kv. Mikkelsen, Semi-empirical studies of cobalamins, corrin models, and cobaloximes. The nucleotide loop does not strain the corrin ring in cobalamins, INORG CHIM, 323(1-2), 2001, pp. 5-15
Authors:
Jensen, L
Schmidt, OH
Mikkelsen, KV
Astrand, PO
Citation: L. Jensen et al., Static and frequency-dependent polarizability tensors for carbon nanotubes, J PHYS CH B, 104(45), 2000, pp. 10462-10466
Authors:
Jaszunski, M
Mikkelsen, KV
Rizzo, A
Witanowski, M
Citation: M. Jaszunski et al., A study of the nitrogen NMR spectra of azoles and their solvent dependence, J PHYS CH A, 104(7), 2000, pp. 1466-1473
Authors:
Jensen, L
Astrand, PO
Sylvester-Hvid, KO
Mikkelsen, KV
Citation: L. Jensen et al., Frequency-dependent molecular polarizability calculated within an interaction model, J PHYS CH A, 104(7), 2000, pp. 1563-1569
Authors:
Keszthelyi, T
Poulsen, TD
Ogilby, PR
Mikkelsen, KV
Citation: T. Keszthelyi et al., O-2(a(1)Delta(g)) absorption and O-2(b(1)Sigma(+)(g)) emission in solution: Quantifying the a-b Stokes shift, J PHYS CH A, 104(45), 2000, pp. 10550-10555
Authors:
Christiansen, O
Nymand, TM
Mikkelsen, KV
Citation: O. Christiansen et al., A theoretical study of the electronic spectrum of water, J CHEM PHYS, 113(18), 2000, pp. 8101-8112
Authors:
Poulsen, TD
Mikkelsen, KV
Fripiat, JG
Champagne, B
Citation: Td. Poulsen et al., Unrestricted Hartree-Fock band structure calculations for polymers: Application to a cross-talk system, J CHEM PHYS, 113(14), 2000, pp. 5958-5964
Authors:
Jorgensen, S
Mikkelsen, KV
Citation: S. Jorgensen et Kv. Mikkelsen, Proton transfer reactions in solution, INT J QUANT, 77(1), 2000, pp. 221-239
Authors:
Sylvester-Hvid, KO
Mikkelsen, KV
Jonsson, D
Norman, P
Agren, H
Citation: Ko. Sylvester-hvid et al., Cubic optical response of molecules in a nonequilibrium and equilibrium solvation model, J PHYS CH A, 103(42), 1999, pp. 8375-8383
Authors:
Sylvester-Hvid, KO
Mikkelsen, KV
Ratner, MA
Citation: Ko. Sylvester-hvid et al., Refractive indices of molecules in vapor and liquid: Calculations on benzene, J PHYS CH A, 103(42), 1999, pp. 8447-8457
Authors:
Poulsen, TD
Ogilby, PR
Mikkelsen, KV
Citation: Td. Poulsen et al., The a(1)Delta(g) -> X-3 Sigma(-)(g) transition in molecular oxygen: Interpretation of solvent effects on spectral shifts, J PHYS CH A, 103(18), 1999, pp. 3418-3422
Authors:
Sylvester-Hvid, KO
Astrand, PO
Ratner, MA
Mikkelsen, KV
Citation: Ko. Sylvester-hvid et al., Frequency-dependent molecular polarizability and refractive index: Are substituent contributions additive?, J PHYS CH A, 103(12), 1999, pp. 1818-1821