Add to ORKGTo compare aspects of theoretical and experimental models of molecules, we employ the results of quantum-chemical calculations on diazomethane and six structural isomers with formula H2CN2; significant deficiencies of both models impede comparison between a calculated value of a property and a corresponding value deduced from experiment
Computational de novo design of new drugs and materials requires rigorous and unbiased exploration o...
In the last decade, quantum chemical approaches have shown their potential in solving chemical probl...
An ab initio study of the electronic structure of several 22-electrons molecules is presented. The e...
Five CH2N2 isomers, namely cyanamide, car- bodiimide, diazomethane, isocyanamide and nitrilimine, ha...
The electronic and vibrational structures of the diazomethane molecule were studied. The search for ...
The aim of the task was to investigate the Diazene (N2H2) and P(OH)5 molecules and to analyse the ch...
Molecular structure and energetics of the four isomers of CH2N, namely H2CN, trans-HCNH, cis-HCNH, a...
High-level calculational methods (G2, G3, and several CBS methods) are used to determine the enthalp...
Quantum mechanics density functional calculations provided gas-phase electron distributions and prot...
A parametrization strategy for molecular models on the basis of force fields is proposed, which allo...
Quantum mechanics density functional calculations provided gas-phase electron distributions and prot...
Solving the electronic Schrödinger equation for changing nuclear coordinates provides access to the ...
The molecular structures and energetics of diazirine molecule (H2CN2 ), diazirinyl (HCN2), diazometh...
Quantum chemical valence parameters of several carbonyl molecules in the ground and excited states a...
We report QCFF/PI quantum chemical calculations of the molecular structure, the vibrational frequenc...
Computational de novo design of new drugs and materials requires rigorous and unbiased exploration o...
In the last decade, quantum chemical approaches have shown their potential in solving chemical probl...
An ab initio study of the electronic structure of several 22-electrons molecules is presented. The e...
Five CH2N2 isomers, namely cyanamide, car- bodiimide, diazomethane, isocyanamide and nitrilimine, ha...
The electronic and vibrational structures of the diazomethane molecule were studied. The search for ...
The aim of the task was to investigate the Diazene (N2H2) and P(OH)5 molecules and to analyse the ch...
Molecular structure and energetics of the four isomers of CH2N, namely H2CN, trans-HCNH, cis-HCNH, a...
High-level calculational methods (G2, G3, and several CBS methods) are used to determine the enthalp...
Quantum mechanics density functional calculations provided gas-phase electron distributions and prot...
A parametrization strategy for molecular models on the basis of force fields is proposed, which allo...
Quantum mechanics density functional calculations provided gas-phase electron distributions and prot...
Solving the electronic Schrödinger equation for changing nuclear coordinates provides access to the ...
The molecular structures and energetics of diazirine molecule (H2CN2 ), diazirinyl (HCN2), diazometh...
Quantum chemical valence parameters of several carbonyl molecules in the ground and excited states a...
We report QCFF/PI quantum chemical calculations of the molecular structure, the vibrational frequenc...
Computational de novo design of new drugs and materials requires rigorous and unbiased exploration o...
In the last decade, quantum chemical approaches have shown their potential in solving chemical probl...
An ab initio study of the electronic structure of several 22-electrons molecules is presented. The e...