-
1
-
-
0017100947
-
Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
-
Warshel A., Levitt M. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme. J. Mol. Biol. 1976, 103:227.
-
(1976)
J. Mol. Biol.
, vol.103
, pp. 227
-
-
Warshel, A.1
Levitt, M.2
-
2
-
-
84988053595
-
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
-
Singh U.C., Kollman P.A. 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. J. Comput. Chem. 1986, 7:718.
-
(1986)
J. Comput. Chem.
, vol.7
, pp. 718
-
-
Singh, U.C.1
Kollman, P.A.2
-
3
-
-
84986513644
-
A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
-
Field M.J., Bash P.A., Karplus M. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations. J. Comput. Chem. 1990, 11:700.
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 700
-
-
Field, M.J.1
Bash, P.A.2
Karplus, M.3
-
4
-
-
0027125907
-
A priori evaluation of aqueous polarization effects through monte carlo qm-mm simulations
-
Gao J., Xia X. A priori evaluation of aqueous polarization effects through monte carlo qm-mm simulations. Science 1992, 258:631.
-
(1992)
Science
, vol.258
, pp. 631
-
-
Gao, J.1
Xia, X.2
-
5
-
-
33846570818
-
Qm/mm: What have we learned, where are we, and where do we go from here?
-
Lin H., Truhlar D.G. Qm/mm: What have we learned, where are we, and where do we go from here?. Theor. Chem. Acc. 2007, 117:185.
-
(2007)
Theor. Chem. Acc.
, vol.117
, pp. 185
-
-
Lin, H.1
Truhlar, D.G.2
-
7
-
-
78651269054
-
Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein
-
Rocha-Rinza T., Sneskov K., Christiansen O., Ryde U., Kongsted J. Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein. Phys. Chem. Chem. Phys. 2011, 13:1585.
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 1585
-
-
Rocha-Rinza, T.1
Sneskov, K.2
Christiansen, O.3
Ryde, U.4
Kongsted, J.5
-
8
-
-
33947091822
-
Atom dipole interaction model for molecular polarizability, application to polyatomic molecules and determination of atom polarizabilities
-
Applequist J., Carl J.R., Fung K.-K. Atom dipole interaction model for molecular polarizability, application to polyatomic molecules and determination of atom polarizabilities. J. Am. Chem. Soc. 1972, 94:2952.
-
(1972)
J. Am. Chem. Soc.
, vol.94
, pp. 2952
-
-
Applequist, J.1
Carl, J.R.2
Fung, K.-K.3
-
9
-
-
0000138517
-
An effective fragment method for modeling solvent effects in quantum mechanical calculations
-
Day P.N., Jensen J.H., Gordon M.S., Webb S.P., Stevens W.J., Krauss M., Garmer D., Basch H., Cohen D. An effective fragment method for modeling solvent effects in quantum mechanical calculations. J. Chem. Phys. 1996, 105:1968.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 1968
-
-
Day, P.N.1
Jensen, J.H.2
Gordon, M.S.3
Webb, S.P.4
Stevens, W.J.5
Krauss, M.6
Garmer, D.7
Basch, H.8
Cohen, D.9
-
10
-
-
0035138053
-
{The effective fragment potential method: A QM-based MM approach to modeling environmental effects in chemistry}
-
Gordon M.S., Freitag M.A., Bandyopadhyay P., Jensen J.H., Kairys V., Stevens W.J. {The effective fragment potential method: A QM-based MM approach to modeling environmental effects in chemistry}. J. Phys. Chem. A 2001, 105:293.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 293
-
-
Gordon, M.S.1
Freitag, M.A.2
Bandyopadhyay, P.3
Jensen, J.H.4
Kairys, V.5
Stevens, W.J.6
-
11
-
-
34548786766
-
{The effective fragment potential: A general method for predicting intermolecular interactions}
-
Gordon M.S., Slipchenko L.V., Li H., Jensen J.H. {The effective fragment potential: A general method for predicting intermolecular interactions}. Ann. Rep. Comput. Chem. 2007, 3:177.
-
(2007)
Ann. Rep. Comput. Chem.
, vol.3
, pp. 177
-
-
Gordon, M.S.1
Slipchenko, L.V.2
Li, H.3
Jensen, J.H.4
-
13
-
-
25844474073
-
Gunsteren, Accounting for polarization in molecular simulation
-
Yu H., van W.F. Gunsteren, Accounting for polarization in molecular simulation. Comput. Phys. Commun. 2005, 172:69.
-
(2005)
Comput. Phys. Commun.
, vol.172
, pp. 69
-
-
Yu, H.1
van, W.F.2
-
14
-
-
79960294089
-
-
DALTON, A molecular electronic structure program, Release 2.0,. See.
-
DALTON, A molecular electronic structure program, Release 2.0, 2005. See http://www.kjemi.uio.no/software/dalton/dalton.html.
-
(2005)
-
-
-
15
-
-
85102989523
-
-
Wiley, Chichester, England
-
Helgaker T., Jørgensen P., Olsen J. Molecular Electronic-Structure Theory 2000, Wiley, Chichester, England.
-
(2000)
Molecular Electronic-Structure Theory
-
-
Helgaker, T.1
Jørgensen, P.2
Olsen, J.3
-
17
-
-
0036904361
-
Density-functional theory of linear and nonlinear time-dependent molecular properties
-
Sałek P., Vahtras O., Helgaker T., Ågren H. Density-functional theory of linear and nonlinear time-dependent molecular properties. J. Chem. Phys. 2002, 117:9630.
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 9630
-
-
Sałek, P.1
Vahtras, O.2
Helgaker, T.3
Ågren, H.4
-
18
-
-
22944443266
-
Cubic response functions in time-dependent density functional theory
-
Jansik B., Salek P., Jonsson D., Vahtras O., Ågren H. Cubic response functions in time-dependent density functional theory. J. Chem. Phys. 2005, 122:054107.
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 054107
-
-
Jansik, B.1
Salek, P.2
Jonsson, D.3
Vahtras, O.4
Ågren, H.5
-
19
-
-
84961980477
-
Quantum mechanical continuum solvation models
-
Tomasi J., Mennucci B., Cammi R. Quantum mechanical continuum solvation models. Chem. Rev. 2005, 105:2999.
-
(2005)
Chem. Rev.
, vol.105
, pp. 2999
-
-
Tomasi, J.1
Mennucci, B.2
Cammi, R.3
-
20
-
-
84962449531
-
Multiconfigurational self-consistent field linear response for the polarizable continuum model: Theory and application to ground and excited-state polarizabilities of para-nitroaniline in solution
-
Cammi R., Frediani L., Mennucci B., Ruud K. Multiconfigurational self-consistent field linear response for the polarizable continuum model: Theory and application to ground and excited-state polarizabilities of para-nitroaniline in solution. J. Chem. Phys. 2003, 119:5818.
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 5818
-
-
Cammi, R.1
Frediani, L.2
Mennucci, B.3
Ruud, K.4
-
21
-
-
14344284822
-
A multiconfigurational self-consistent reaction field response method
-
Mikkelsen K.V., Jorgensen P., Jensen H.J.Aa. A multiconfigurational self-consistent reaction field response method. J. Chem. Phys. 1994, 100:6597.
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 6597
-
-
Mikkelsen, K.V.1
Jorgensen, P.2
Jensen, H.3
-
22
-
-
0032184698
-
Nonlinear optical response of molecules in a nonequilibrium solvation model
-
Sylvester-Hvid K.O., Mikkelsen K.V., Jonsson D., Norman P., Ågren H. Nonlinear optical response of molecules in a nonequilibrium solvation model. J. Chem. Phys. 1998, 109:5576.
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 5576
-
-
Sylvester-Hvid, K.O.1
Mikkelsen, K.V.2
Jonsson, D.3
Norman, P.4
Ågren, H.5
-
23
-
-
36549100225
-
Linear and nonlinear response functions for an exact state and for an mcscf state
-
Olsen J., Jørgensen P. Linear and nonlinear response functions for an exact state and for an mcscf state. J. Chem. Phys. 1985, 82:3235.
-
(1985)
J. Chem. Phys.
, vol.82
, pp. 3235
-
-
Olsen, J.1
Jørgensen, P.2
-
24
-
-
34247378247
-
Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde
-
Nielsen C.B., Christiansen O., Mikkelsen K.V., Kongsted J. Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde. J. Chem. Phys. 2007, 126:154112.
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 154112
-
-
Nielsen, C.B.1
Christiansen, O.2
Mikkelsen, K.V.3
Kongsted, J.4
-
25
-
-
54949146551
-
Solvent effects on optical properties of molecules: A combined time-dependent density functional theory/effective fragment potential approach
-
Yoo S., Zahariev F., Sok S., Gordon M.S. Solvent effects on optical properties of molecules: A combined time-dependent density functional theory/effective fragment potential approach. J. Chem. Phys. 2008, 129:144112.
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 144112
-
-
Yoo, S.1
Zahariev, F.2
Sok, S.3
Gordon, M.S.4
-
26
-
-
9444290281
-
Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts
-
Gauss J. Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts. J. Chem. Phys. 1993, 99:3629.
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 3629
-
-
Gauss, J.1
-
27
-
-
0000584523
-
Ab initio methods for the calculation of nmr shielding and indirect spin-spin coupling constants
-
Helgaker T., Jaszunski M., Ruud K. Ab initio methods for the calculation of nmr shielding and indirect spin-spin coupling constants. Chem. Rev. 1999, 99:293.
-
(1999)
Chem. Rev.
, vol.99
, pp. 293
-
-
Helgaker, T.1
Jaszunski, M.2
Ruud, K.3
-
28
-
-
0009149697
-
Multiconfigurational self-consistent field calculations of nuclear shieldings using london atomic orbitals
-
Ruud K., Helgaker T., Kobayashi R., Jørgensen P., Bak K., Jensen H. Multiconfigurational self-consistent field calculations of nuclear shieldings using london atomic orbitals. J. Chem. Phys. 1994, 100:8178.
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 8178
-
-
Ruud, K.1
Helgaker, T.2
Kobayashi, R.3
Jørgensen, P.4
Bak, K.5
Jensen, H.6
-
29
-
-
0000719180
-
Théorie quantique des courants interatomiques dans les combinaisons aromatiques
-
London F. Théorie quantique des courants interatomiques dans les combinaisons aromatiques. J. Phys. Radium 1937, 8:397.
-
(1937)
J. Phys. Radium
, vol.8
, pp. 397
-
-
London, F.1
-
30
-
-
0002549896
-
Theory of magnetic properties of molecules with particular emphasis on the hydrogen molecule
-
Hameka H. Theory of magnetic properties of molecules with particular emphasis on the hydrogen molecule. Rev. Mod. Phys. 1962, 34:87.
-
(1962)
Rev. Mod. Phys.
, vol.34
, pp. 87
-
-
Hameka, H.1
-
31
-
-
40749094858
-
A gauge-invariant lcao method for n.m.r. chemical shifts
-
Ditchfield R. A gauge-invariant lcao method for n.m.r. chemical shifts. Mol. Phys. 1974, 27:789.
-
(1974)
Mol. Phys.
, vol.27
, pp. 789
-
-
Ditchfield, R.1
-
32
-
-
11744305193
-
Efficient implementation of the gauge-independent atomic orbital method for nmr chemical shift calculations
-
Wolinski K., Hinton J., Pulay P. Efficient implementation of the gauge-independent atomic orbital method for nmr chemical shift calculations. J. Am. Chem. Soc. 1990, 112:8251.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 8251
-
-
Wolinski, K.1
Hinton, J.2
Pulay, P.3
-
33
-
-
0033748649
-
Molecular properties from combined qm/mm methods. 2. Chemical shifts in large molecules
-
Cui Q., Karplus M. Molecular properties from combined qm/mm methods. 2. Chemical shifts in large molecules. J. Phys. Chem. B 2000, 104:3721.
-
(2000)
J. Phys. Chem. B
, vol.104
, pp. 3721
-
-
Cui, Q.1
Karplus, M.2
-
34
-
-
1242268874
-
A comparison of models for calculating nuclear magnetic resonance shielding tensors
-
Cheeseman J.R., Trucks G.W., Keith T.A., Frisch M.J. A comparison of models for calculating nuclear magnetic resonance shielding tensors. J. Chem. Phys. 1996, 104:5497.
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 5497
-
-
Cheeseman, J.R.1
Trucks, G.W.2
Keith, T.A.3
Frisch, M.J.4
-
35
-
-
33846409804
-
Nuclear magnetic shielding constants of liquid water: Insights from hybrid quantum mechanics/molecular mechanics models
-
Kongsted J., Nielsen C.B., Mikkelsen K.V., Christiansen O., Ruud K. Nuclear magnetic shielding constants of liquid water: Insights from hybrid quantum mechanics/molecular mechanics models. J. Chem. Phys. 2007, 126:034510.
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 034510
-
-
Kongsted, J.1
Nielsen, C.B.2
Mikkelsen, K.V.3
Christiansen, O.4
Ruud, K.5
-
36
-
-
36449003188
-
An electronic hamiltonian for origin independent calculations of magnetic properties
-
Helgaker T., Jørgensen P. An electronic hamiltonian for origin independent calculations of magnetic properties. J. Chem. Phys. 1991, 95:2595.
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 2595
-
-
Helgaker, T.1
Jørgensen, P.2
-
37
-
-
4644298111
-
Local properties of quantum chemical systems: The loprop approach
-
Gagliardi L., Lindh R., Karlström G. Local properties of quantum chemical systems: The loprop approach. J. Chem. Phys. 2004, 121:4494.
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 4494
-
-
Gagliardi, L.1
Lindh, R.2
Karlström, G.3
-
38
-
-
0141991885
-
Molcas: A program package for computational chemistry
-
Karlström G., Lindh R., Malmqvist P.-ø., Roos B.O., Ryde U., Veryazov V., Widmark P.-O., Cossi M., Schimmelpfennig B., Neogrady P., Seijo L. Molcas: A program package for computational chemistry. Comp. Mat. Sci. 2003, 28:222.
-
(2003)
Comp. Mat. Sci.
, vol.28
, pp. 222
-
-
Karlström, G.1
Lindh, R.2
Malmqvist, P.-ø.3
Roos, B.O.4
Ryde, U.5
Veryazov, V.6
Widmark, P.-O.7
Cossi, M.8
Schimmelpfennig, B.9
Neogrady, P.10
Seijo, L.11
-
39
-
-
36949017804
-
A molecular dynamics study of polarizable water
-
Ahlström P., Wallqvist A., Engström S., Jönsson B. A molecular dynamics study of polarizable water. Mol. Phys. 1989, 68:563.
-
(1989)
Mol. Phys.
, vol.68
, pp. 563
-
-
Ahlström, P.1
Wallqvist, A.2
Engström, S.3
Jönsson, B.4
-
40
-
-
33645858780
-
Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers, application to liquid water
-
Jorgensen W.L. Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers, application to liquid water. J. Am. Chem. Soc. 1981, 103:335.
-
(1981)
J. Am. Chem. Soc.
, vol.103
, pp. 335
-
-
Jorgensen, W.L.1
-
41
-
-
34047169249
-
Accuracy of distributed multipoles and polarizabilities: Comparison between the loprop and mpprop models
-
Söderhjelm P., Krogh J.W., Karlström G., Ryde U., Lindh R. Accuracy of distributed multipoles and polarizabilities: Comparison between the loprop and mpprop models. J. Comput. Chem. 2007, 28:1083.
-
(2007)
J. Comput. Chem.
, vol.28
, pp. 1083
-
-
Söderhjelm, P.1
Krogh, J.W.2
Karlström, G.3
Ryde, U.4
Lindh, R.5
-
42
-
-
3142771297
-
A new hybrid exchangecorrelation functional using the coulomb-attenuating method (cam-b3lyp)
-
Yanai T., Tew D.P., Handy N.C. A new hybrid exchangecorrelation functional using the coulomb-attenuating method (cam-b3lyp). Chem. Phys. Lett. 2004, 393:51.
-
(2004)
Chem. Phys. Lett.
, vol.393
, pp. 51
-
-
Yanai, T.1
Tew, D.P.2
Handy, N.C.3
-
43
-
-
70349690018
-
Solvent dependence of n-pi* absorption in acetone
-
Renge I. Solvent dependence of n-pi* absorption in acetone. J. Phys. Chem. A 2009, 113:10678.
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 10678
-
-
Renge, I.1
-
44
-
-
44349155515
-
Modelling spectroscopic properties of large molecular systems, the combined density functional theory/molecular mechanics approach
-
Aidas K., Mikkelsen K.V., Kongsted J. Modelling spectroscopic properties of large molecular systems, the combined density functional theory/molecular mechanics approach. J. Chem. Meth. Sci. Eng. 2007, 7:135.
-
(2007)
J. Chem. Meth. Sci. Eng.
, vol.7
, pp. 135
-
-
Aidas, K.1
Mikkelsen, K.V.2
Kongsted, J.3
-
45
-
-
38049008054
-
Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants
-
Kongsted J., Ruud K. Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants. Chem. Phys. Lett. 2008, 451:226.
-
(2008)
Chem. Phys. Lett.
, vol.451
, pp. 226
-
-
Kongsted, J.1
Ruud, K.2
|