51 results on '"Stock, Gerhard"'
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2. Log-periodic oscillations as real-time signatures of hierarchical dynamics in proteins
3. Path separation of dissipation-corrected targeted molecular dynamics simulations of protein–ligand unbinding
4. Modeling non-Markovian data using Markov state and Langevin models
5. Master equation model to predict energy transport pathways in proteins
6. Principal component analysis of nonequilibrium molecular dynamics simulations
7. Dynamical coring of Markov state models
8. Perspective: Identification of collective variables and metastable states of protein dynamics
9. Principal component analysis on a torus: Theory and application to protein dynamics
10. Global Langevin model of multidimensional biomolecular dynamics
11. Contact- and distance-based principal component analysis of protein dynamics
12. Nonadiabatic vibrational dynamics in the HCO2−⋅H2O complex
13. Vibrational energy flow in the villin headpiece subdomain: Master equation simulations
14. Communication: Microsecond peptide dynamics from nanosecond trajectories: A Langevin approach
15. Principal component analysis of molecular dynamics: On the use of Cartesian vs. internal coordinates
16. Data driven Langevin modeling of biomolecular dynamics
17. Simulation of transient infrared spectra of a photoswitchable peptide
18. Coherent vibrational energy transfer along a peptide helix
19. Infrared signatures of the peptide dynamical transition: A molecular dynamics simulation study
20. Maximum caliber inference of nonequilibrium processes
21. Nonequilibrium molecular dynamics simulation of the energy transport through a peptide helix
22. Molecular dynamics simulation of cooling: Heat transfer from a photoexcited peptide to the solvent
23. Multidimensional Langevin modeling of biomolecular dynamics
24. Dynamic treatment of vibrational energy relaxation in a heterogeneous and fluctuating environment
25. Construction of the free energy landscape of biomolecules via dihedral angle principal component analysis
26. Maximum Caliber: A variational approach applied to two-state dynamics
27. Dihedral angle principal component analysis of molecular dynamics simulations
28. Quantum-classical description of the amide I vibrational spectrum of trialanine
29. Improved Wang-Landau sampling through the use of smoothed potential-energy surfaces
30. Quantum modeling of transient infrared spectra reflecting photoinduced electron-transfer dynamics
31. Ab initio-based exciton model of amide I vibrations in peptides: Definition, conformational dependence, and transferability
32. Nonequilibrium molecular-dynamics study of the vibrational energy relaxation of peptides in water
33. Quasiclassical and semiclassical wave-packet dynamics in periodic potentials
34. Quasiperiodic orbit analysis of nonadiabaticcis–transphotoisomerization dynamics
35. Peptide conformational heterogeneity revealed from nonlinear vibrational spectroscopy and molecular-dynamics simulations
36. Ultrafastcis-transphotoswitching: A model study
37. Classical phase-space analysis of vibronically coupled systems
38. Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics
39. Semiclassical description of nonadiabatic quantum dynamics: Application to the S1–S2 conical intersection in pyrazine
40. Approximate calculation of femtosecond pump–probe spectra monitoring nonadiabatic excited-state dynamics
41. Flow of zero-point energy and exploration of phase space in classical simulations of quantum relaxation dynamics. II. Application to nonadiabatic processes
42. Flow of zero-point energy and exploration of phase space in classical simulations of quantum relaxation dynamics
43. Consistent treatment of quantum-mechanical and classical degrees of freedom in mixed quantum-classical simulations
44. Surface-hopping modeling of photoinduced relaxation dynamics on coupled potential-energy surfaces
45. Classical description of nonadiabatic photoisomerization processes and their real‐time detection via femtosecond spectroscopy
46. Resonance Raman spectroscopy of the S1 and S2 states of pyrazine: Experiment and first principles calculation of spectra
47. Nonperturbative approach to femtosecond spectroscopy: General theory and application to multidimensional nonadiabatic photoisomerization processes
48. A semiclassical self-consistent-field approach to dissipative dynamics. II. Internal conversion processes
49. A semiclassical self‐consistent‐field approach to dissipative dynamics: The spin–boson problem
50. Photoinduced large amplitude motion as mechanism for pure electronic dephasing and its manifestation in continuous‐wave and time‐resolved spectroscopy
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