molecular mechanics method Recently Published Documents

Layer Graphene ◽

Nonlinear Buckling Analysis

Torsional buckling analysis of MWCNTs considering quantum effects of fine scaling based on DFT and molecular mechanics method

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2021.107843 ◽

2021 ◽

Vol 104 ◽

pp. 107843

Author(s):

M. Mirnezhad ◽

R. Ansari ◽

S.R. Falahatgar ◽

P. Aghdasi

Keyword(s):

Molecular Mechanics ◽

Quantum Effects ◽

Buckling Analysis ◽

Torsional Buckling ◽

Analysis of quantum effects of fine scaling on the axial buckling of MWCNTs based on the density functional theory and molecular mechanics method

Applied Physics A ◽

10.1007/s00339-021-04380-5 ◽

2021 ◽

Vol 127 (4) ◽

Author(s):

M. Mirnezhad ◽

R. Ansari ◽

S. R. Falahatgar ◽

P. Aghdasi

Keyword(s):

Density Functional Theory ◽

Molecular Mechanics ◽

Density Functional ◽

Quantum Effects ◽

Functional Theory ◽

Axial Buckling ◽

The Density Functional Theory

Reporters, Markers, Dyes, Nanoparticles, and Molecular Probes for Biomedical Applications XII ◽

Modification of the molecular-mechanics method for the study of the mechanical properties of porous carbon nanostructures with potassium

10.1117/12.2543695 ◽

2020 ◽

Author(s):

Anna S. Kolesnikova ◽

Kristina Prihodchenko

Keyword(s):

Mechanical Properties ◽

Molecular Mechanics ◽

Porous Carbon ◽

Carbon Nanostructures ◽

Ab initio quantum mechanics/molecular mechanics method with periodic boundaries employing Ewald summation technique to electron-charge interaction: Treatment of the surface-dipole term

The Journal of Chemical Physics ◽

10.1063/1.5048451 ◽

2019 ◽

Vol 150 (12) ◽

pp. 124103 ◽

Cited By ~ 1

Author(s):

Y. Kawashima ◽

K. Ishimura ◽

M. Shiga

Keyword(s):

Quantum Mechanics ◽

Ab Initio ◽

Molecular Mechanics ◽

Electron Charge ◽

Ewald Summation ◽

Interaction Treatment ◽

Charge Interaction ◽

Dipole Term ◽

Surface Dipole

The Quantum Mechanics/Molecular Mechanics Method

Springer Theses - Photoinduced Molecular Dynamics in Solution ◽

10.1007/978-3-030-28611-8_6 ◽

2019 ◽

pp. 71-86

Author(s):

Gianluca Levi

Keyword(s):

Quantum Mechanics ◽

Molecular Mechanics ◽

Excited State Properties of a Thermally Activated Delayed Fluorescence Molecule in Solid Phase Studied by Quantum Mechanics/Molecular Mechanics Method

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b10238 ◽

2018 ◽

Vol 122 (4) ◽

pp. 2358-2366 ◽

Cited By ~ 35

Author(s):

Jianzhong Fan ◽

Yuchen Zhang ◽

Yong Zhou ◽

Lili Lin ◽

Chuan-Kui Wang

Keyword(s):

Quantum Mechanics ◽

Excited State ◽

Molecular Mechanics ◽

Solid Phase ◽

Delayed Fluorescence ◽

Thermally Activated Delayed Fluorescence ◽

Thermally Activated

Atom Types Independent Molecular Mechanics Method for Predicting the Conformational Energy of Small Molecules

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.7b00645 ◽

2018 ◽

Vol 58 (1) ◽

pp. 194-205 ◽

Cited By ~ 11

Author(s):

Zhaomin Liu ◽

Stephen J. Barigye ◽

Moeed Shahamat ◽

Paul Labute ◽

Nicolas Moitessier

Keyword(s):

Small Molecules ◽

Molecular Mechanics ◽

Conformational Energy ◽

Physical Molecular Mechanics Method for Damped Dispersion

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.7b02384 ◽

2017 ◽

Vol 121 (14) ◽

pp. 2855-2862 ◽

Cited By ~ 5

Author(s):

Pragya Verma ◽

Bo Wang ◽

Laura E. Fernandez ◽

Donald G. Truhlar

Keyword(s):

Molecular Mechanics ◽

Hybrid Complex Polarization Propagator/Molecular Mechanics Method for Heterogeneous Environments

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b00255 ◽

2016 ◽

Vol 12 (6) ◽

pp. 2661-2667 ◽

Cited By ~ 7

Author(s):

Zilvinas Rinkevicius ◽

Jaime A. R. Sandberg ◽

Xin Li ◽

Mathieu Linares ◽

Patrick Norman ◽

...

Keyword(s):

Molecular Mechanics ◽

Heterogeneous Environments ◽

Polarization Propagator ◽

Hybrid Complex ◽

Complex Polarization