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With Tag: Ab Initio Calculations

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Elastic modulus, optical phonon modes and polaron properties in Al 1−x B x N alloys

Current Applied Physics | 2013 | 10.1016/j.cap.2012.09.021

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A study of stability and magnetic phase separation of Li x FePO 4 by density functional approach

G Batdemberel, G Munkhsaikhan, D Naranchimeg, L Sarantuya, N Tsogbadrakh, O Tuguldur
2013 | 10.1109/IFOST.2013.6616951

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Frequency domain hammerstein model of glucose-insulin process in IDDM patient

Arpita Bhattacharjee, Ashoke Sutradhar
2010 | 10.1109/ICSMB.2010.5735359

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Influence of global magnetic state on chemical interactions in high-pressure high-temperature synthesis of B2 Fe2Si

Andrei V Ruban, Natalia Dubrovinskaia, A V Ponomareva, I A Abrikosov, Leonid S Dubrovinsky
Applied Physics Letters | 2009 | 10.1063/1.3131784

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Ab initio and AIM theoretical analysis of hydrogen-bond radius of HD (D = F, Cl, Br, CN, HO, HS and CCH) donors and some acceptors

Pankaj K. Mandal, E. Arunan, B. Raghavendra
Phys. Chem. Chem. Phys. | 2006 | 10.1039/B611033A

Recently, we defined ‘hydrogen-bond radii’ for various hydrogen-bond donors, DH where D = F, Cl, Br, CN, HO or CCH from an empirical analysis. It was shown that the A⋯H distances in B⋯HD complexes could be written as a sum of hydrogen bond radius for DH and a...

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Theoretical study of alkoxyl radical decomposition reactions: structure–activity relationships

Françoise Caralp, Marie-Thérèse Rayez, Jean-Claude Rayez, Raphaël Méreau
Phys. Chem. Chem. Phys. | 2000 | 10.1039/B003993O

Simple expressions for predicting independently the kinetic and thermodynamic parameters for the decomposition reactions of alkoxyl radicals are proposed. These relationships have been parametrized, using quantum chemistryab initio BAC-MP4 and density...

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Contributions from Atomic p(Se), d(Se), and f(Se) Orbitals to Absolute Paramagnetic Shielding Tensors in Neutral and Charged SeHn and Some Oxides Including the Effect of Methyl and Halogen Substitutions on σp(Se)

Masahiko Hada, Satoko Hayashi, Waro Nakanishi, Kenji Narahara
Chemistry: A European Journal | 2008 | 10.1002/chem.200800844

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Photodissociation and Electronic Spectroscopy of [Re(H)(CO)3(H‐dab)] (H‐dab=1,4‐diaza‐1,3‐butadiene): Quantum Wavepacket Dynamics Based on Ab Initio Potentials

Isabelle Bruandcote, Chantal Daniel
Chemistry: A European Journal | 2002 | 10.1002/1521-3765(20020315)8:6

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Metallophilic Interactions in Closed‐Shell Copper(I) Compounds—A Theoretical Study

Holger L Hermann, Peter Schwerdtfeger, Gernot Boche
Chemistry: A European Journal | 2001 | 10.1002/1521-3765(20011217)7:24

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Torsional Angular Dependence of 1J(Se,Se) and Fermi Contact Control of 4J(Se,Se): Analysis of nJ(Se,Se) (n=1–4) Based on Molecular Orbital Theory

Satoko Hayashi, Waro Nakanishi
Chemistry: A European Journal | 2008 | 10.1002/chem.200701532

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Is cyclopropane really the sigma-aromatic paradigm?

Judy Ichia Wu, Paul Von Rague Schleyer, Wei Wu, Ben Ma, Yirong Mo
Chemistry: A European Journal | 2009

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Planarized Intramolecular Charge Transfer: A Concept for Fluorophores with both Large Stokes Shifts and High Fluorescence Quantum Yields.

Rolf Gleiter, Gebhard Haberhauer, Christoph Burkhart
Chemistry: A European Journal | 2015 | 10.1002/chem.201503927

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Pseudo-Jahn-Teller origin of the low barrier hydrogen bond in N2H7+

2008 | 10.1063/1.2980053

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Communications: A model study on the electronic predissociation of the NeBr2 van der Waals complex

Journal of Chemical Physics | 2010 | 10.1063/1.3429940

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Influence of high pressure on the threshold displacement energies in silicon carbide: A Car–Parrinello molecular dynamics approach

Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms | 2012 | 10.1016/j.nimb.2011.12.035

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