Linear response functions for coupled cluster/molecular mechanics including polarization interactions
暂无分享,去创建一个
Kurt V. Mikkelsen | Jacob Kongsted | Ove Christiansen | K. Mikkelsen | J. Kongsted | O. Christiansen | A. Osted | Anders Osted
[1] K. Mikkelsen,et al. Dipole and quadrupole moments of liquid water calculated within the coupled cluster/molecular mechanics method , 2002 .
[2] Kurt V. Mikkelsen,et al. The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories , 2002 .
[3] K. Mikkelsen,et al. Linear response properties for solvated molecules described by a combined multiconfigurational self-consistent-field/molecular mechanics model , 2002 .
[4] K. Mikkelsen,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 , 2001 .
[5] Kurt V. Mikkelsen,et al. The combined multiconfigurational self-consistent-field/molecular mechanics wave function approach , 2001 .
[6] P. Kusalik,et al. The multipole polarizabilities and hyperpolarizabilities of the water molecule in liquid state: an ab initio study , 2001 .
[7] Kurt V. Mikkelsen,et al. A theoretical study of the electronic spectrum of water , 2000 .
[8] Yaoquan Tu,et al. The electronic properties of water molecules in water clusters and liquid water , 2000 .
[9] F.J.Olivares del Valle,et al. A multiconfiguration self-consistent field/molecular dynamics study of the (n→π*)1 transition of carbonyl compounds in liquid water , 2000 .
[10] M. Karplus,et al. Molecular Properties from Combined QM/MM Methods. 2. Chemical Shifts in Large Molecules , 2000 .
[11] Martin Karplus,et al. Molecular properties from combined QM/MM methods. I. Analytical second derivative and vibrational calculations , 2000 .
[12] Kristian O. Sylvester-Hvid,et al. Refractive indices of molecules in vapor and liquid: Calculations on benzene , 1999 .
[13] C. Cramer,et al. Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics. , 1999, Chemical reviews.
[14] A. Morita,et al. An ab initio analysis of medium perturbation on molecular polarizabilities , 1999 .
[15] B. Mennucci,et al. Linear response theory for the polarizable continuum model , 1999 .
[16] K. Mikkelsen,et al. Coupled cluster response theory for solvated molecules in equilibrium and nonequilibrium solvation , 1999 .
[17] K. Mikkelsen,et al. The a1Δg → X3Σg- Transition in Molecular Oxygen: Interpretation of Solvent Effects on Spectral Shifts , 1999 .
[18] S. Keiding,et al. Two-photon dissociation and ionization of liquid water studied by femtosecond transient absorption spectroscopy , 1999 .
[19] K. Mikkelsen,et al. A coupled-cluster solvent reaction field method , 1999 .
[20] Kristian O. Sylvester-Hvid,et al. Nonlinear optical response of molecules in a nonequilibrium solvation model , 1998 .
[21] H. Koch,et al. Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties , 1998 .
[22] P. Jørgensen,et al. Frequency-dependent second hyperpolarizabilities using coupled cluster cubic response theory , 1998 .
[23] P. Schleyer. Encyclopedia of computational chemistry , 1998 .
[24] Poul Jørgensen,et al. Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy , 1998 .
[25] P. Jørgensen,et al. Frequency-dependent first hyperpolarizabilities using coupled cluster quadratic response theory , 1997 .
[26] Jiali Gao,et al. HYBRID AB INITIO QM/MM SIMULATION OF N-METHYLACETAMIDE IN AQUEOUS SOLUTION , 1997 .
[27] J. Tomasi,et al. Analytical Hartree–Fock calculation of the dynamical polarizabilities α, β, and γ of molecules in solution , 1996 .
[28] A. H. Vries,et al. Direct reaction field force field: A consistent way to connect and combine quantum-chemical and classical descriptions of molecules , 1996 .
[29] P. Jørgensen,et al. Large-scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene , 1996 .
[30] M. Thompson,et al. QM/MMpol: A Consistent Model for Solute/Solvent Polarization. Application to the Aqueous Solvation and Spectroscopy of Formaldehyde, Acetaldehyde, and Acetone , 1996 .
[31] Kurt V. Mikkelsen,et al. Molecular Response Method for Solvated Molecules in Nonequilibrium Solvation , 1996 .
[32] J. Tomasi,et al. Analytical derivatives for molecular solutes. III. Hartree–Fock static polarizability and hyperpolarizabilities in the polarizable continuum model , 1996 .
[33] Ove Christiansen,et al. Response functions in the CC3 iterative triple excitation model , 1995 .
[34] Poul Jørgensen,et al. The second-order approximate coupled cluster singles and doubles model CC2 , 1995 .
[35] J. Olsen,et al. TIME-DEPENDENT RESPONSE THEORY WITH APPLICATIONS TO SELF-CONSISTENT FIELD AND MULTICONFIGURATIONAL SELF-CONSISTENT FIELD WAVE FUNCTIONS , 1995 .
[36] János G. Ángyán,et al. CHOOSING BETWEEN ALTERNATIVE MP2 ALGORITHMS IN THE SELF-CONSISTENT REACTION FIELD THEORY OF SOLVENT EFFECTS , 1995 .
[37] Yi Luo,et al. Sign change of hyperpolarizabilities of solvated water , 1995 .
[38] C. Hättig,et al. Correlated frequency-dependent polarizabilities and dispersion coefficients in the time-dependent second-order Møller-Plesset approximation , 1995 .
[39] Stephen R. Langhoff,et al. Quantum mechanical electronic structure calculations with chemical accuracy , 1995 .
[40] Jacopo Tomasi,et al. Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent , 1994 .
[41] H. Ågren,et al. Solvent induced polarizabilities and hyperpolarizabilities of para‐nitroaniline studied by reaction field linear response theory , 1994 .
[42] M. Zerner,et al. SOLVENT EFFECT ON THE FIRST HYPERPOLARIZABILITIES OF CONJUGATED ORGANIC MOLECULES , 1994 .
[43] Mark A. Ratner,et al. ENVIRONMENTAL EFFECTS ON NONLINEAR OPTICAL CHROMOPHORE PERFORMANCE. CALCULATION OF MOLECULAR QUADRATIC HYPERPOLARIZABILITIES IN SOLVATING MEDIA , 1994 .
[44] Kurt V. Mikkelsen,et al. A multiconfiguration self‐consistent reaction field response method , 1994 .
[45] K. Mikkelsen,et al. Dynamical model for SN2 reactions in solution. The Cl−+CH3Cl → ClCH3 + Cl− reaction , 1994 .
[46] D. M. Bishop. Aspects of Non-Linear-Optical Calculations , 1994 .
[47] F. Aiga,et al. Higher‐order response theory based on the quasienergy derivatives: The derivation of the frequency‐dependent polarizabilities and hyperpolarizabilities , 1993 .
[48] J. Gao,et al. A priori evaluation of aqueous polarization effects through Monte Carlo QM-MM simulations. , 1992, Science.
[49] Henrik Koch,et al. Coupled cluster response functions , 1990 .
[50] M. Karplus,et al. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations , 1990 .
[51] Jerzy Cioslowski,et al. A new population analysis based on atomic polar tensors , 1989 .
[52] Anders Wallqvist,et al. A molecular dynamics study of polarizable water , 1989 .
[53] G. Karlstroem. Electronic structure of hydrofluoride(1-) and hydrochloride(1-) in condensed phases studied by a CASSCF dielectric cavity model , 1989 .
[54] Cioslowski. General and unique partitioning of molecular electronic properties into atomic contributions. , 1989, Physical review letters.
[55] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[56] Trygve Helgaker,et al. A multiconfigurational self‐consistent reaction‐field method , 1988 .
[57] H. Ågren,et al. A self-consistent reaction field approach to liquid photoionization , 1987 .
[58] K. Mikkelsen,et al. Electron-transfer reactions in solution. An ab initio approach , 1987 .
[59] U. Singh,et al. A combined ab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH3Cl + Cl− exchange reaction and gas phase protonation of polyethers , 1986 .
[60] J. Olsen,et al. Linear and nonlinear response functions for an exact state and for an MCSCF state , 1985 .
[61] Arie Aizman,et al. On the SCF theory of continuum solvent effects representation: Introduction of local dielectric effects , 1985 .
[62] A. Warshel. A microscopic model for calculations of chemical processes in aqueous solutions , 1978 .
[63] P. Claverie,et al. Studies of solvent effects. 1. Discrete, continuum, and discrete-continuum models and their comparison for some simple cases: ammonium(1+) ion, methanol, and substituted ammonium(1+) ion , 1978 .
[64] M. Levitt,et al. Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme. , 1976, Journal of molecular biology.
[65] S. Hillenius,et al. Liquid water as a lone‐pair amorphous semiconductor , 1976 .
[66] M. Newton. Role of ab initio calculations in elucidating properties of hydrated and ammoniated electrons , 1975 .
[67] A. Pullman,et al. Ab initio investigation of the energy and electronic evolution upon progressive solvation of ammonium ions , 1975 .
[68] K. Morokuma,et al. A simple model of solvation within the molecular orbital theory , 1975 .
[69] R. N. Hamm,et al. Collective oscillation in liquid water , 1974 .
[70] Melvin B. Robin,et al. Higher excited states of polyatomic molecules , 1974 .
[71] P. W. Langhoff,et al. Aspects of Time-Dependent Perturbation Theory , 1972 .
[72] M. W. Williams,et al. Optical and Dielectric Properties of Water in the Vacuum Ultraviolet , 1972 .
[73] J. Gillis,et al. Methods in Computational Physics , 1964 .