COMPUTER SIMULATION METHODS IN CHEMISTRY AND PHYSICS

... choosing sophisticated representations and internal coordinates, exploiting symmetry and decoupling of irrelevant modes, implementing efficient sampling and smart extrapolation techniques and so ... hand in hand with the popularity of the en- tire field over the last decade. Incidentally, the 1985 paper by Car and Parrinello is the last one included in the section “Trends and Pro...

Ngày tải lên: 22/04/2014, 22:36

... Reactive collisions and chemical reactions, computational chemistry and physics; and 8 - Condensed matter (clusters and crystals, surfaces and in - terfaces). Density matrices and density functionals ... (bound - state versus continuum wavefunctions) and is not directly associated with the operators in the Schrödinger representation we anticipate using in atomic...

Ngày tải lên: 28/03/2014, 10:20

... Hitchin and J. Sawon , gives a new invariant of links and a new relations between invariants of a hyper-Kahler manifold X, in particular, a formula for the norm of the curvature of X in terms ... Sweetser and G. Sandri Special Kahler Geometry 421 A. Van Proeyen Singularities in HyperKahler Geometry 439 M. Verbitsky Second Meeting on Quaternionic Structures in Mathemati...

Ngày tải lên: 12/02/2014, 16:20

... geometry and actually obtain a much reacher and interesting plot than on manifolds. This picture proved to be a great success in theoretical physics since the language of supermanifolds and supergroups ... θ], define its inverse order with respect to the nonstan- dard (if m = 0) grading induced by the grading of C[x, θ] (for which deg x i = 0 and deg θ j = 1 for all i and j) an...

Ngày tải lên: 05/03/2014, 11:21

Ngày tải lên: 05/03/2014, 23:20

... subdisciplines of physics and engineering, the content and the level of math- ematical formalism has to be chosen very carefully. Recently the growing in- terest in interdisciplinary studies ... motion and the Fokker-Planck equation. This is an emerging field with enormous potential and with applications to physics, chemistry, biology, engineering, and finance. For b...

Ngày tải lên: 22/03/2014, 13:20

Ngày tải lên: 17/03/2014, 15:00

... solved by an Adams ⁄ BDF pair as imple- mented in the LSODA routine of odepack [40]. Modelling and computer simulation Mathematical modelling and computer simulation were used to evaluate the relative ... A K m of 0.253 mm and a V of 0.21 lmolÆmin )1 Æmg )1 for glyoxalase I, and a K m of 0.098 mm and a V of 0.18 lmolÆmin )1 Æmg )1 for glyoxalase II, were obtained. Modellin...

Ngày tải lên: 23/03/2014, 13:20

... progresses with symptoms and signs such as high temperature, sweating and pain in the joints but it is also a disease that leads to clinical pictures imitating rheumatic and psychiatric diseases. ... various clinics were included in the study and kept at -70ºC until per- forming laboratory study. Coombs anti-brucella test (Vircell, S.L., Spain), ELISA Ig G and Ig M (Vircel...

Ngày tải lên: 25/10/2012, 10:56