Ab initio computation of the interaction energy curves for some low-lying states of CO which dissociate to ground-state3 P O and3 P C atoms

1992 ◽  
Vol 82 (1-2) ◽  
pp. 153-163 ◽  
Author(s):  
M. E. Rosenkrantz ◽  
J. E. Bohr ◽  
D. D. Konowalow
Keyword(s):  
Ab Initio ◽  
Interaction Energy ◽  
Ab Initio Computation

FULL AB INITIO COMPUTATION OF PROTEIN-WATER INTERACTION ENERGIES

2004 ◽  
Vol 03 (01) ◽  
pp. 43-49 ◽  
Author(s):  
D. W. ZHANG ◽  
J. Z. H. ZHANG
Keyword(s):  
Ab Initio ◽  
Interaction Energy ◽  
Ab Initio Calculation ◽  
Density Functional ◽  
Protein Molecule ◽  
Interaction Energies ◽  
Hartree Fock ◽  
Ab Initio Computation ◽  
Moller Plesset ◽  
High Degree

A method to perform full quantum mechanical (ab initio) calculation of interaction energy involving a macromolecule like protein has recently been developed. This new scheme, named molecular fractionation with conjugate caps (MFCC), decomposes a protein molecule into amino acid-based fragments. These individual fragments are properly treated to preserve the chemical property of the bonds that are cut. Through proper combination of interaction energies between the molecule and individual fragments and their conjugate caps, the full protein-molecule interaction energy can be obtained to a high degree-of-accuracy by full ab initio calculations. Here we report a benchmark full ab initio calculation of interaction energy between a HIV-1 gp41 protein (with 982 atoms) and a water molecule at various geometries using HF (Hartree Fock), DFT (density functional theory) and MP2 (second-order Moller-Plesset perturbation theory) methods on a standard workstation.

Ab initio computation of interband contribution to the optical conductivity of YBa2Cu3O7−x

1988 ◽  
Vol 153-155 ◽  
pp. 1239-1240
Author(s):  
S.T. Chui ◽  
Robert V. Kasowski ◽  
William Y. Hsu
Keyword(s):  
Ab Initio ◽  
Optical Conductivity ◽  
Ab Initio Computation

Sodium Interaction with Disodium Terephthalate Molecule: an Ab Initio Study

MRS Advances ◽  
2016 ◽  
Vol 1 (53) ◽  
pp. 3579-3584 ◽  
Author(s):  
Mahasin Alam Sk ◽  
Sergei Manzhos
Keyword(s):  
Ab Initio ◽  
Interaction Energy ◽  
Terephthalic Acid ◽  
Disodium Salt ◽  
Ab Initio Study ◽  
Binding Mechanism ◽  
Carboxylate Groups ◽  
Organic Electrode ◽  
Occupied Orbital ◽  
Electron Occupation

ABSTRACTDisodium terephthalate (Na2TP), which is a disodium salt of terephthalic acid, is very promising organic electrode material for Na-ion batteries. We present an ab initio study of Na binding mechanism with Na2TP molecule. Specially, we provide the interaction energy of Na atom(s), effect of Na concentration on interaction energy, electronic properties of clean and Na attached Na2TP, and Na binding mechanism with Na2TP. We show that up to eight Na atoms can be attached to a single Na2TP molecule. The interaction energy of Na atoms varies from -0.79 to -0.66 eV with attachment of one to eight Na atoms. The adsorbed Na atom interacts with O atoms of carboxylate group and Na atoms of the salt molecule. The interaction between adsorbed Na and C atoms of the molecule is found to be not important for Na bindings. Attachment of a single Na atom generates a singly occupied orbital which becomes doubly occupied with attachment of second Na atoms. Attachment of more than two Na atoms leads to electron occupation of bonding orbitals formed between Na atoms and the carboxylate groups.

Ab Initio Computation of Thermochemistry and Kinetics in the Oxidation of Gas Phase Silicon Species

1992 ◽  
Vol 282 ◽  
Author(s):  
Michael R. Zachariah ◽  
Wing Tsang
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Energy Barrier ◽  
Reaction Rate ◽  
Rate Theory ◽  
Molecular Orbital Calculations ◽  
Activation Energy Barrier ◽  
Ab Initio Computation ◽  
Oxygen Donor ◽  
Reaction Rate Theory

ABSTRACTAb initio molecular orbital calculations coupled to RRKM reaction rate theory have been conducted on some important reactions involved in the oxidation of silane in a high-temperature/high H2O environment. The results indicate thatH2O acts as an oxygen donor to SiH2 to form H3SiOH or SiH2O. Subsequent reactions involve the formation of (HSiOOH, H2Si(OH)2,:Si(OH)2 or SiO). In turn SiO polymerizes into planar rings, without an activation energy barrier. A list of calculated thermochemical data are also presented for a number of equilibrium species.

scholarly journals Particularly strong C–H⋯π interactions between benzene and all-cis 1,2,3,4,5,6-hexafluorocyclohexane

2015 ◽  
Vol 17 (44) ◽  
pp. 29475-29478 ◽  
Author(s):  
Rodrigo A. Cormanich ◽  
Neil S. Keddie ◽  
Roberto Rittner ◽  
David O'Hagan ◽  
Michael Bühl
Keyword(s):  
Ab Initio ◽  
Interaction Energy ◽  
Benzene Molecule ◽  
Π Interactions ◽  
High Level

According to high-level ab initio results (SCS-MP2/CBS), the interaction energy between all-cis 1,2,3,4,5,6-hexafluorocyclohexane and a benzene molecule is at least −6 kcal mol−1, remarkably large for C–H⋯π interactions between hydrocarbons.

Ab initio computation of force constants. The second and third period hydrides

1975 ◽  
Vol 63 (8) ◽  
pp. 3632-3638 ◽  
Author(s):  
H. Bernhard Schlegel ◽  
Saul Wolfe ◽  
Fernando Bernardi
Keyword(s):  
Ab Initio ◽  
Force Constants ◽  
Ab Initio Computation

Empirical and ab initio computation of the thermochemical parameters of amino acids: I. Monoamino carbonic acids and monoamino dicarbonic acids and their amides

2009 ◽  
Vol 79 (3) ◽  
pp. 453-457 ◽  
Author(s):  
E. V. Sagadeev ◽  
A. A. Gimadeev ◽  
D. V. Chachkov ◽  
V. P. Barabanov
Keyword(s):  
Amino Acids ◽  
Ab Initio ◽  
Ab Initio Computation ◽  
Carbonic Acids ◽  
Thermochemical Parameters

scholarly journals Ab initio computation for solid-state 31P NMR of inorganic phosphates: revisiting X-ray structures

2019 ◽  
Vol 21 (19) ◽  
pp. 10070-10074 ◽  
Author(s):  
Kartik Pilar ◽  
Zeyu Deng ◽  
Molleigh B. Preefer ◽  
Joya A. Cooley ◽  
Raphaële Clément ◽  
...  
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Ab Initio ◽  
Crystal Structures ◽  
31P Nmr ◽  
Geometry Optimization ◽  
Chemical Shift Tensors ◽  
X Ray ◽  
Ab Initio Computation ◽  
Inorganic Phosphates

The complete 31P NMR chemical shift tensors for 22 inorganic phosphates obtained from ab initio computation are found to correspond closely to experimentally obtained parameters. The cases where correspondence is significantly improved upon geometry optimization point to the crystal structures requiring correction.

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