Ab Initio Calculations | Papers by Relevance | SciBase

Abstract: 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

Abstract: 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

Abstract: none

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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

Abstract: none

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Strength and Directionality of the S⋅⋅⋅S Intermolecular Interactions Present in TTF‐Based Molecular Crystals. A Combined Statistical and Ab Initio Study

Juan J Novoa, Carme Rovira
Chemistry: A European Journal | 1999

Abstract: none

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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

Abstract: none

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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

Abstract: none

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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

Abstract: none

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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

Abstract: none

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

2008 | 10.1063/1.2980053

Abstract: none

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Electronic structure of the misfit layer compound (SnS)1.20TiS2 : band structure calculations and photoelectron spectra

Journal of Physics: Condensed Matter | 1996

Abstract: none

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Transition state dynamics of OHF on several electronic states: Photodetachment spectrum of OHF− and conical intersections

Journal of Chemical Physics | 2004 | 10.1063/1.1807375

Abstract: none

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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

Abstract: none

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Interpolating moving least-squares methods for fitting potential energy surfaces: Computing high-density potential energy surface data from low-density ab initio data points

Journal of Chemical Physics | 2007 | 10.1063/1.2730798

Abstract: none

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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

Abstract: none

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Papers

With Tag: Ab Initio Calculations

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

Determination of an ethane intermolecular potential model for use in molecular simulations from ab initio calculations

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

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

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

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

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

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)

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

Strength and Directionality of the S⋅⋅⋅S Intermolecular Interactions Present in TTF‐Based Molecular Crystals. A Combined Statistical and Ab Initio Study

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

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

Is cyclopropane really the sigma-aromatic paradigm?

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

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

Electronic structure of the misfit layer compound (SnS)1.20TiS2 : band structure calculations and photoelectron spectra

Transition state dynamics of OHF on several electronic states: Photodetachment spectrum of OHF− and conical intersections

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

Interpolating moving least-squares methods for fitting potential energy surfaces: Computing high-density potential energy surface data from low-density ab initio data points

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

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