-
1
-
-
0005605644
-
Ab initio studies and quantum - Classical molecular dynamics for proton transfer in model systems and in enzymes
-
J. Bertran, editor, NATO ASI Series, Kluwer Acad. Press, Dordrecht
-
Bala P., Lesyng B., Truong T. N., McCammon J. A.: Ab initio studies and quantum - classical molecular dynamics for proton transfer in model systems and in enzymes. J. Bertran, editor, The Role of Computational Models and Theories in Biotechnology, NATO ASI Series, pages 299-326. Kluwer Acad. Press, Dordrecht, 1992.
-
(1992)
The Role of Computational Models and Theories in Biotechnology
, pp. 299-326
-
-
Bala, P.1
Lesyng, B.2
Truong, T.N.3
McCammon, J.A.4
-
3
-
-
33748659289
-
Quantum-classical molecular dynamics simulations of proton transfer processes in molecular complexes and in enzymes
-
Bala P., Grochowski P., Lesyng B., McCammon J. A.: Quantum-classical molecular dynamics simulations of proton transfer processes in molecular complexes and in enzymes. J. Phys. Chem. 100 (1996) 2535-2545
-
(1996)
J. Phys. Chem
, vol.100
, pp. 2535-2545
-
-
Bala, P.1
Grochowski, P.2
Lesyng, B.3
McCammon, J.A.4
-
4
-
-
0343178687
-
Density functional based parametrization of a valence bond method and its applications in quantum-classical molecular dynamics simulations of enzymatic reactions
-
Grochowski P., Bala P., Lesyng B., McCammon J. A.: Density functional based parametrization of a valence bond method and its applications in quantum-classical molecular dynamics simulations of enzymatic reactions. Int. J. Quant. Chemistry 60 (1996) 1143-1164
-
(1996)
Int. J. Quant. Chemistry
, vol.60
, pp. 1143-1164
-
-
Grochowski, P.1
Bala, P.2
Lesyng, B.3
McCammon, J.A.4
-
5
-
-
0000171097
-
Extended Hellmann-Peynman theorem for non-stationary states and its application in Quantum-Classical Molecular Dynamics simulations
-
Bala P., Lesyng B., McCammon J. A.: Extended Hellmann-Peynman theorem for non-stationary states and its application in Quantum-Classical Molecular Dynamics simulations. Chem. Phys. Lett. 219 (1994) 259-266
-
(1994)
Chem. Phys. Lett
, vol.219
, pp. 259-266
-
-
Bala, P.1
Lesyng, B.2
McCammon, J.A.3
-
6
-
-
0345711788
-
Quantum-classical molecular dynamics. Models and applications
-
In M. Field, editor, Springer-Verlag Berlin Heidelberg and Les Editions dePhysique LesUlis
-
Bala P., Grochowski P., Lesyng B., McCammon J. A.: Quantum-classical molecular dynamics. Models and applications. In M. Field, editor, Quantum Mechanical Simulations Methods for Studying Biological Systems, pages 115-196. Springer-Verlag Berlin Heidelberg and Les Editions de Physique Les Ulis, 1996.
-
(1996)
Quantum Mechanical Simulations Methods for Studying Biological Systems
, pp. 115-196
-
-
Bala, P.1
Grochowski, P.2
Lesyng, B.3
McCammon, J.A.4
-
7
-
-
0242510121
-
An accurate and efficient scheme for propagating the time dependent Schroedinger equation
-
Tel-Ezer Η. Kosloff R.: An accurate and efficient scheme for propagating the time dependent Schroedinger equation. J. Chem. Phys. 81 (1984) 3967-3971
-
(1984)
J. Chem. Phys
, vol.81
, pp. 3967-3971
-
-
Tel-Ezer, Η.1
Kosloff, R.2
-
8
-
-
28144454931
-
A comparison of different propagation schemes for the time dependent Schrodinger equation
-
Leforestier C, Bisseling R. H., Cerjan C, Feit M. D., Freisner R., Guldberg A., Hammerich A., Jolicard G., Karrlein W., Meyer H.-D., Lipkin N., Roncero O., Kosloff R.: A comparison of different propagation schemes for the time dependent Schrodinger equation. J. Comput. Phys. 94 (1991) 59-80
-
(1991)
J. Comput. Phys
, vol.94
, pp. 59-80
-
-
Leforestier, C.1
Bisseling, R.H.2
Cerjan, C.3
Feit, M.D.4
Freisner, R.5
Guldberg, A.6
Hammerich, A.7
Jolicard, G.8
Karrlein, W.9
Meyer, H.10
Lipkin, N.11
Roncero, O.12
Kosloff, R.13
-
9
-
-
0000850393
-
A comparative study of time dependent quantum mechanical wavepacket evolution methods
-
Truong Τ. N., Tanner J. J., Bala P., McCammon J. A., Kouri D. J., Lesyng B., Hoffman D.. A comparative study of time dependent quantum mechanical wavepacket evolution methods. J. Chem. Phys. 96 (1992) 2077-2084
-
(1992)
J. Chem. Phys
, vol.96
, pp. 2077-2084
-
-
Truong, Τ.N.1
Tanner, J.J.2
Bala, P.3
McCammon, J.A.4
Kouri, D.J.5
Lesyng, B.6
Hoffman, D.7
-
12
-
-
0342702498
-
A Fourier method solution for the time dependent Schroedinger equation as a tool in molecular dynamics
-
Kosloff D., Kosloff R.: A Fourier method solution for the time dependent Schroedinger equation as a tool in molecular dynamics. J. Comput. Phys. 52 (1983) 35-53
-
(1983)
J. Comput. Phys
, vol.52
, pp. 35-53
-
-
Kosloff, D.1
Kosloff, R.2
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