Energy Analysis of the Chemical Bond in Group IV and V Complexes: A Density Functional Theory Study.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 869, doi. 10.1002/qua.20348
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- Publication type:
- Article
Works matching IS 00207608 AND DT 2005 AND VI 101 AND IP 6
Results: 30
1
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Density Functional Theory Study on the Thermodynamic Properties of Aminophenols.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 860, doi. 10.1002/qua.20347
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- Publication type:
- Article
3
Theoretical Study of Neutral and Cationic Complexes Involving Phenol.
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- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 854, doi. 10.1002/qua.20346
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- Article
4
Crystalline Diamond Polymorphs Analyzed with First-Principles <sup>13</sup>C NMR Chemical Shift Calculations.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 849, doi. 10.1002/qua.20345
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- Publication type:
- Article
5
Structure by Theory and Experiment: One Nationality, Two Languages.
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- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 878, doi. 10.1002/qua.20349
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- Publication type:
- Article
6
Simulation of UV/Visible Absorption Spectra of (α-diimine)nickel(II) Catalysts by Time-Dependent Density Functional Theory.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 840, doi. 10.1002/qua.20344
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- Publication type:
- Article
7
Density Functional Theory Calculations on Microscopic Aspects of Oxygen Diffusion in Ceria-Based Materials.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 826, doi. 10.1002/qua.20343
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- Publication type:
- Article
8
DFT Description of the Magnetic Structure of Polynuclear Transition-Metal Clusters.
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- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 819, doi. 10.1002/qua.20342
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- Publication type:
- Article
9
Cumulative Coordinate Technique for Approximation of High Atomic Multipole Moments of Aluminophosphate Sieves on the Basis of Electron Densities Calculated With DFT Methods.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 807, doi. 10.1002/qua.20341
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- Article
10
Molecular Impurities in Crystals: (ReO<sub>4</sub>)<sup>2-</sup> Jahn-Teller Ion in KCl.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 802, doi. 10.1002/qua.20340
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- Publication type:
- Article
11
Titanium Oxides and Silicates as High-κ Dielectrics: A First-Principles Investigation.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 793, doi. 10.1002/qua.20339
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- Article
12
Bonding Properties of the New Zintl- Phase Hydrides.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 783, doi. 10.1002/qua.20338
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- Publication type:
- Article
13
Optimized Effective Potential Method at Finite Temperature: An Application to Superconductivity.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 774, doi. 10.1002/qua.20337
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- Publication type:
- Article
14
Theoretical Study of the Pressure-Induced Structural Phase Transition of ScSb and YSb.
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- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 770, doi. 10.1002/qua.20336
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- Publication type:
- Article
15
Multiscale Modeling of Polymers on a Surface: From Ab Initio Density Functional Calculations of Molecular Adsorption to Large-Scale Properties.
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- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 733, doi. 10.1002/qua.20330
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- Article
16
Density Functional Theory and Quantum Similarity.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 722, doi. 10.1002/qua.20329
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- Publication type:
- Article
17
Role of Charge-Transfer Effects in Regioselectivity.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 714, doi. 10.1002/qua.20328
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- Publication type:
- Article
18
Study of Radical Defects in Crystalline Lattices from First-Principles Molecular Dynamics Simulations.
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- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 761, doi. 10.1002/qua.20335
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- Article
19
Trends in the Structure and Bonding of Neutral and Charged Noble Metal Clusters.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 740, doi. 10.1002/qua.20331
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- Article
20
DFT Study of Some Aliphatic Amines Using Generalized Philicity Concept.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 690, doi. 10.1002/qua.20334
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- Publication type:
- Article
21
DFT Study of Mixed-Valent Mn(II/III) Hexacyanide Clusters.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 753, doi. 10.1002/qua.20333
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- Article
22
Oligo[methyl(phenyl)silane] Ion—Radical Conformations Calculated by the B3LYP Method.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 746, doi. 10.1002/qua.20332
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- Article
23
DFT Energy Derivatives and Their Renormalization in Molecular Vibrations.
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- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 703, doi. 10.1002/qua.20327
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- Publication type:
- Article
24
Estimation of Physiologically Perceived Color From TDDFT-Derived Excitation Spectra.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 683, doi. 10.1002/qua.20326
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- Publication type:
- Article
25
Optical Properties of Molecules in Solution via Hybrid TDDFT/MM Simulations.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 671, doi. 10.1002/qua.20325
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- Publication type:
- Article
26
Avoiding Asymptotic Divergence of the Potential from Orbital- and Energy- Dependent Exchange-Correlation Functionals.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 635, doi. 10.1002/qua.20320
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- Article
27
Density Functional Theory with Finite Electric Field.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 666, doi. 10.1002/qua.20324
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- Article
28
Fractional Occupation Number Approaches for CAS (2,2) Systems Based on Second-Order Density.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 658, doi. 10.1002/qua.20323
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- Publication type:
- Article
29
Fermion Particle Density Equations in Relation to Relativistic Density Functional Theory.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 651, doi. 10.1002/qua.20322
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- Article
30
Surface Energies of Simple Metals from Slabs: Comparison of Exchange-Correlation Density Functionals.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 645, doi. 10.1002/qua.20321
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- Publication type:
- Article