69 results on '"Shalashilin, Dmitrii V."'
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2. Ultrafast electron diffraction of photoexcited gas-phase cyclobutanone predicted by ab initio multiple cloning simulations
3. Electronic energies from coupled fermionic “Zombie” states' imaginary time evolution
4. Simulation of the dynamics of vibrationally mediated photodissociation for deuterated pyrrole
5. ChemDyME: Kinetically Steered, Automated Mechanism Generation through Combined Molecular Dynamics and Master Equation Calculations
6. Simulation of the effect of vibrational pre-excitation on the dynamics of pyrrole photo-dissociation
7. Efficient simulation of time- and frequency-resolved four-wave-mixing signals with a multiconfigurational Ehrenfest approach
8. Mechanical Unfolding of Proteins—A Comparative Nonequilibrium Molecular Dynamics Study
9. Talin Rod Mechanical Unfolding: In Silico Study using Both Boxed and Steered Molecular Dynamics
10. Dynamics of a one-dimensional Holstein polaron: The multiconfigurational Ehrenfest method
11. Intramolecular Dynamics Diffusion Theory: Nonstatistical Unimolecular Reaction Rates
12. Quantum system-bath dynamics with quantum superposition sampling and coupled generalized coherent states
13. Simulation of the quantum dynamics of indistinguishable bosons with the method of coupled coherent states
14. Ultrafast photodissociation dynamics of 2-ethylpyrrole: adding insight to experiment with ab initio multiple cloning
15. Ultrafast photodissociation dynamics of pyrazole, imidazole and their deuterated derivatives using ab initio multiple cloning
16. Floquet Hamiltonian for incorporating electronic excitation by a laser pulse into simulations of non-adiabatic dynamics
17. Zombie states for description of structure and dynamics of multi-electron systems
18. Comparison of ultrafast electron and X-ray diffraction – A computational study
19. A b initio quantum direct dynamics simulations of ultrafast photochemistry with Multiconfigurational Ehrenfest approach
20. A Blind Test of Computational Technique for Predicting the Likelihood of Peptide Sequences to Cyclize
21. Ultrafast X-ray Scattering from Molecules
22. Fully Atomistic Simulations of Protein Unfolding in Low Speed Atomic Force Microscope and Force Clamp Experiments with the Help of Boxed Molecular Dynamics
23. A two-layer approach to the coupled coherent states method
24. Electronic and non-adiabatic dynamics: general discussion
25. Toward fully quantum modelling of ultrafast photodissociation imaging experiments. Treating tunnelling in the ab initio multiple cloning approach
26. Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach
27. Benchmark calculation for tunnelling through a multidimensional asymmetric double well potential
28. Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging
29. Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics
30. Recent applications of boxed molecular dynamics: a simple multiscale technique for atomistic simulations
31. Unraveling the Factors That Control Soft Landing of Small Silyl Ions on Fluorinated Self-Assembled Monolayers
32. Numerical Implementation and Test of the Modified Variational Multiconfigurational Gaussian Method for High-Dimensional Quantum Dynamics
33. Simulation of ultrafast photodynamics of pyrrole with a multiconfigurational Ehrenfest method
34. On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method
35. Peptide kinetics from picoseconds to microseconds using boxed molecular dynamics: Power law rate coefficients in cyclisation reactions
36. Quasi-classical trajectories study of Ne2Br2(B) vibrational predissociation: Kinetics and product distributions
37. Quantum dynamics with fermion coupled coherent states: Theory and application to electron dynamics in laser fields
38. Boxed Molecular Dynamics: Decorrelation Time Scales and the Kinetic Master Equation
39. Cartesian coupled coherent states simulations: NenBr2 dissociation as a test case
40. Multiconfigurational Ehrenfest approach to quantum coherent dynamics in large molecular systems
41. Nonadiabatic dynamics with the help of multiconfigurational Ehrenfest method: Improved theory and fully quantum 24D simulation of pyrazine
42. Quantum dynamics simulations of energy redistribution in HO–SO2
43. Boxed Molecular Dynamics: A Simple and General Technique for Accelerating Rare Event Kinetics and Mapping Free Energy in Large Molecular Systems
44. Quantum mechanics with the basis set guided by Ehrenfest trajectories: Theory and application to spin-boson model
45. Classical, quantum and statistical simulations of vibrationally excited HOSO2: IVR, dissociation, and implications for OH + SO2kinetics at high pressures
46. Gaussian-based techniques for quantum propagation from the time-dependent variational principle: Formulation in terms of trajectories of coupled classical and quantum variables
47. Mechanisms of double ionization in strong laser field from simulation with Coupled Coherent States: Beyond reduced dimensionality models
48. Basis set sampling in the method of coupled coherent states: Coherent state swarms, trains, and pancakes
49. Acceleration of Classical Mechanics by Phase Space Constraints
50. A version of diffusion Monte Carlo method based on random grids of coherent states. II. Six-dimensional simulation of electronic states of H2
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