scholarly journals An ab initio approach to free-energy reconstruction using logarithmic mean force dynamics

2014 ◽  
Vol 140 (18) ◽  
pp. 184110 ◽  
Author(s):  
Makoto Nakamura ◽  
Masao Obata ◽  
Tetsuya Morishita ◽  
Tatsuki Oda
Keyword(s):  
Free Energy ◽  
Ab Initio ◽  
Logarithmic Mean ◽  
Force Dynamics ◽  
Energy Reconstruction ◽  
Ab Initio Approach

Isokinetic approach in logarithmic mean-force dynamics for on-the-fly free energy reconstruction

2018 ◽  
Vol 706 ◽  
pp. 633-640 ◽  
Author(s):  
Tetsuya Morishita ◽  
Takenobu Nakamura ◽  
Wataru Shinoda ◽  
Atsushi M. Ito
Keyword(s):  
Free Energy ◽  
Logarithmic Mean ◽  
Force Dynamics ◽  
Energy Reconstruction

On-the-fly reconstruction of free-energy profiles using logarithmic mean-force dynamics

2013 ◽  
Vol 34 (16) ◽  
pp. 1375-1384 ◽  
Author(s):  
Tetsuya Morishita ◽  
Satoru G. Itoh ◽  
Hisashi Okumura ◽  
Masuhiro Mikami
Keyword(s):  
Free Energy ◽  
Logarithmic Mean ◽  
Force Dynamics ◽  
Energy Profiles ◽  
Free Energy Profiles

scholarly journals Structure and Raman scattering of chained carbon films on copper substrate: ab initio approach

2018 ◽  
Vol 292 ◽  
pp. 012102 ◽  
Author(s):  
E A Buntov ◽  
A F Zatsepin ◽  
M B Guseva ◽  
D A Boqizoda ◽  
B L Oksengendler
Keyword(s):  
Raman Scattering ◽  
Ab Initio ◽  
Copper Substrate ◽  
Carbon Films ◽  
Ab Initio Approach

Simulation of Local Surface Modification in STM by ab initio Quantum Chemistry

1998 ◽  
Vol 05 (02) ◽  
pp. 493-499 ◽  
Author(s):  
V. S. Gurin
Keyword(s):  
Surface Modification ◽  
Ab Initio ◽  
Physical Nature ◽  
Atomic Scale ◽  
Level Shift ◽  
Electrical Field ◽  
High Electrical Field ◽  
Wide Range ◽  
Energy Level Shift ◽  
Ab Initio Approach

Surface modification by means of STM has became a well-known method for the artificial formation of nanometer and atomic scale structures. The physical nature of surface modification can consist in a wide range of phenomena (from mechanical indentation up to specific tip-induced chemistry). The high electrical field at the STM tip is considered to be the main feature of STM modification experiments. The field strength is comparable with intramolecular ones and can influence the chemical bonding in surface structures. The model of STM-stimulated modification is considered using the quantum-chemical ab initio approach for a surface cluster in the high electrical field. The destabilization effect, energy level shift, and bond polarization under the STM tip field occur and can show the atomistic nature of surface transformations in STM.

scholarly journals An ab-initio approach to describe coherent and non-coherent exciton dynamics

2018 ◽  
Vol 91 (8) ◽  
Author(s):  
Davide Sangalli ◽  
Enrico Perfetto ◽  
Gianluca Stefanucci ◽  
Andrea Marini
Keyword(s):  
Ab Initio ◽  
Exciton Dynamics ◽  
Ab Initio Approach
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