Ab Initio QM/MM Simulation with Proper Sampling:  “First Principle” Calculations of the Free Energy of the Autodissociation of Water in Aqueous Solution

2002 ◽  
Vol 106 (51) ◽  
pp. 13333-13343 ◽  
Author(s):  
Marek Štrajbl ◽  
Gongyi Hong ◽  
Arieh Warshel
Keyword(s):  
Aqueous Solution ◽  
Free Energy ◽  
Ab Initio ◽  
First Principle ◽  
First Principle Calculations ◽  
Proper Sampling

scholarly journals Trimethyl-phosphite dissociative adsorption on iron by combined first-principle calculations and XPS experiments

RSC Advances ◽  
2015 ◽  
Vol 5 (122) ◽  
pp. 101162-101168 ◽  
Author(s):  
M. C. Righi ◽  
S. Loehlé ◽  
M. I. de Barros Bouchet ◽  
D. Philippon ◽  
J. M. Martin
Keyword(s):  
Ab Initio ◽  
Dissociative Adsorption ◽  
Trimethyl Phosphite ◽  
First Principle ◽  
First Principle Calculations

The reaction of trimethyl-phosphite, TMPi, with a clean Fe(110) surface has been investigated by ab initio calculations.

The effect of vacancy-defects on the magnetic properties of ZnSn1−xVxAs2: An ab initio study

2020 ◽  
Vol 34 (30) ◽  
pp. 2050285
Author(s):  
G. S. Orudzhev ◽  
V. N. Jafarova ◽  
S. S. Huseynova ◽  
E. K. Gasimova
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Transition Element ◽  
First Principle ◽  
Ab Initio Study ◽  
Vacancy Defects ◽  
First Principle Calculations ◽  
Spin Ordering ◽  
Chalcopyrite Semiconductor ◽  
Sn Substitution

This paper presents the results of first-principle calculations of the magnetic properties of vanadium-doped and a vacancy-defected chalcopyrite semiconductor ZnSnAs2. It was shown that adding a transition element contributes to the magnetization of ZnSnAs2. The calculations for a number of supercells showed that a ferromagnetic spin ordering is favorable when V substitutes Sn. Besides, the Zn, Sn and As vacancies affect the magnetization. While V(Sn) substitution of the vacancies strengthens magnetization, a slight weakening of the magnetization occurs due to the arsenic atoms. Four As atoms chemically bonded to V dopant were found to be most contributive.

scholarly journals Quantifying the Mechanism of Phosphate Monoester Hydrolysis in Aqueous Solution by Evaluating the Relevant Ab Initio QM/MM Free-Energy Surfaces

2013 ◽  
Vol 117 (42) ◽  
pp. 12807-12819 ◽  
Author(s):  
Nikolay V. Plotnikov ◽  
B. Ram Prasad ◽  
Suman Chakrabarty ◽  
Zhen T. Chu ◽  
Arieh Warshel
Keyword(s):  
Aqueous Solution ◽  
Free Energy ◽  
Ab Initio ◽  
Energy Surfaces

AB-INITIO STUDY OF THE STRUCTURE OF Pd(110)-c(4×2)-BENZENE

1999 ◽  
Vol 06 (05) ◽  
pp. 903-906
Author(s):  
FABIO FAVOT ◽  
ANDREA DAL CORSO ◽  
ALFONSO BALDERESCHI
Keyword(s):  
Ab Initio ◽  
Adsorbed Molecule ◽  
Benzene Molecule ◽  
Planar Geometry ◽  
First Principle ◽  
Ab Initio Study ◽  
Substrate Interactions ◽  
Bond Lengths ◽  
First Principle Calculations

From first principle calculations we have determined the structure of the Pd(110)-c(4×2)-benzene system for three azimuthally different orientations of the benzene molecule (two with C2v and one with C2 symmetry). For all cases, in the relaxed structure the benzene molecule loses its planar geometry since the C–H bonds appreciably bend upwards, the carbon hexagon loses planar geometry too and exhibits inequivalent C–C bond lengths, and the substrate is slightly buckled. We discuss the calculated geometries in terms of benzene–substrate interactions and predict a C2 symmetry of the adsorbed molecule.

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