E-LIB Suche - Ergebnisse für: Melin, Junia

1

Using the general-purpose reactivity indicator: challenging..:

Anderson, James S. M. ; Melin, Junia ; Ayers, Paul W.
Journal of Molecular Modeling. 22 (2016) 3 - p. , 2016

Link: https://doi.org/10.1007/..

2

On the intrinsic reactivity index for electrophilicity/nucl..:

Chamorro, Eduardo ; Melin, Junia
Journal of Molecular Modeling. 21 (2015) 3 - p. , 2015

Link: https://doi.org/10.1007/..

3

Efficient evaluation of analytic Fukui functions:

Flores-Moreno, Roberto ; Melin, Junia ; Ortiz, J. V..
The Journal of Chemical Physics. 129 (2008) 22 - p. , 2008

Link: https://doi.org/10.1063/..

4

Removing Electrons Can Increase the Electron Density: A Co..:

Melin, Junia ; Ayers, Paul W. ; Ortiz, Joseph Vincent
The Journal of Physical Chemistry A. 111 (2007) 40 - p. 10017-10019 , 2007

Link: https://doi.org/10.1021/..

5

Conceptual Density-Functional Theory for General Chemical R..:

Anderson, James S. M. ; Melin, Junia ; Ayers, Paul W.
Journal of Chemical Theory and Computation. 3 (2007) 2 - p. 375-389 , 2007

Link: https://doi.org/10.1021/..

6

Tautomeric Forms of Azolide Anions: Vertical Electron Deta..:

Melin, Junia ; Singh, Raman K. ; Mishra, Manoj K..
The Journal of Physical Chemistry A. 111 (2007) 50 - p. 13069-13074 , 2007

Link: https://doi.org/10.1021/..

7

OH3− and O2H5− double Rydberg anions: Predictions and compa..:

Melin, Junia ; Ortiz, J. V.
The Journal of Chemical Physics. 127 (2007) 1 - p. , 2007

Link: https://doi.org/10.1063/..

8

Conceptual Density-Functional Theory for General Chemical R..:

Anderson, James S. M. ; Melin, Junia ; Ayers, Paul W.
Journal of Chemical Theory and Computation. 3 (2007) 2 - p. 358-374 , 2007

Link: https://doi.org/10.1021/..

9

Computing the Fukui function from ab initio quantum chemist..:

Ayers, Paul W. ; Melin, Junia
Theoretical Chemistry Accounts. 117 (2006) 3 - p. 371-381 , 2006

Link: https://doi.org/10.1007/..

10

Electronic Structure Analysis and Electron Detachment Energ..:

Melin, Junia ; Mishra, Manoj K. ; Ortiz, J. V.
The Journal of Physical Chemistry A. 110 (2006) 44 - p. 12231-12235 , 2006

Link: https://doi.org/10.1021/..

11

Ground and excited states of the Rydberg radical H3O: Elect..:

Melin, Junia ; Ortiz, J. V. ; Martín, I...
The Journal of Chemical Physics. 122 (2005) 23 - p. , 2005

Link: https://doi.org/10.1063/..

12

The electron-propagator approach to conceptual density-func..:

Melin, Junia ; Ayers, Paul W. ; Ortiz, J. V.
Journal of Chemical Sciences. 117 (2005) 5 - p. 387-400 , 2005

Link: https://doi.org/10.1007/..

13

Probing the hydride transfer process in the lumiflavine–1-m..:

Rivas, Pilar ; Zapata-Torres, Gerald ; Melin, Junia.
Tetrahedron. 60 (2004) 19 - p. 4189-4196 , 2004

Link: https://doi.org/10.1016/..

14

Is the Fukui Function a Right Descriptor of Hard−Hard Inter..:

Melin, Junia ; Aparicio, Felipe ; Subramanian, Venkatesan..
The Journal of Physical Chemistry A. 108 (2004) 13 - p. 2487-2491 , 2004

Link: https://doi.org/10.1021/..

15

Chemical Reactivity in the {N, NS, v(r)} Space:

Melin, Junia ; Aparicio, F. ; Galván, M...
The Journal of Physical Chemistry A. 107 (2003) 19 - p. 3831-3835 , 2003

Link: https://doi.org/10.1021/..