Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method

CrystEngComm ◽  
2010 ◽  
Vol 12 (8) ◽  
pp. 2429 ◽  
Author(s):  
Lorenzo Maschio ◽  
Denis Usvyat ◽  
Bartolomeo Civalleri
Keyword(s):  
Ab Initio ◽  
Van Der Waals ◽  
Molecular Crystals ◽  
Ab Initio Study ◽  
Mp2 Method ◽  
Hydrogen Bonded

Potential coupling of intramolecular to intermolecular modes: an ab initio study of the amino inversion and van der Waals motions in the aniline–argon complex

2001 ◽  
Vol 269 (1-3) ◽  
pp. 29-36 ◽  
Author(s):  
I López-Tocón ◽  
J.C Otero ◽  
M Becucci ◽  
G Pietraperzia ◽  
E Castellucci ◽  
...  
Keyword(s):  
Ab Initio ◽  
Van Der Waals ◽  
Ab Initio Study

Ab initio study of Hg-Hg and E112-E112 van der Waals interactions

2009 ◽  
Vol 72 (3) ◽  
pp. 396-400 ◽  
Author(s):  
A. N. Petrov ◽  
N. S. Mosyagin ◽  
A. V. Titov ◽  
A. V. Zaitsevskii ◽  
E. A. Rykova
Keyword(s):  
Ab Initio ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Ab Initio Study

scholarly journals From Two- to Three-Dimensional van der Waals Layered Structures of Boron Crystals: An Ab Initio Study

ACS Omega ◽  
2019 ◽  
Vol 4 (5) ◽  
pp. 8015-8021 ◽  
Author(s):  
Dengfeng Li ◽  
QiQi Tang ◽  
Jia He ◽  
Bolin Li ◽  
Guangqian Ding ◽  
...  
Keyword(s):  
Ab Initio ◽  
Van Der Waals ◽  
Three Dimensional ◽  
Layered Structures ◽  
Ab Initio Study

Matrix Isolation and ab Initio Study of the Hydrogen-Bonded Complex between H2O2and (CH3)2O

2000 ◽  
Vol 104 (10) ◽  
pp. 2033-2037 ◽  
Author(s):  
James Goebel ◽  
Bruce S. Ault ◽  
Janet E. Del Bene
Keyword(s):  
Ab Initio ◽  
Matrix Isolation ◽  
Ab Initio Study ◽  
Hydrogen Bonded

An ab initio study of the CrHe diatomic molecule: the effect of van der Waals distortion on a highly magnetic multi-electron system

2014 ◽  
Vol 16 (20) ◽  
pp. 9469 ◽  
Author(s):  
Johann V. Pototschnig ◽  
Martin Ratschek ◽  
Andreas W. Hauser ◽  
Wolfgang E. Ernst
Keyword(s):  
Ab Initio ◽  
Diatomic Molecule ◽  
Van Der Waals ◽  
Electron System ◽  
Ab Initio Study
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