Volume 19; Issue 7

Journal of Molecular Modeling

Volume 19; Issue 7

1

Trends in σ-hole strengths and interactions of F3MX molecules (M = C, Si, Ge and X = F, Cl, Br, I)

Bundhun, Ashwini, Ramasami, Ponnadurai, Murray, Jane S., Politzer, Peter

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 645 KB

english, 2013

2

Assessment of the photosensitization properties of cationic porphyrins in interaction with DNA nucleotide pairs

CÃ¡rdenas-JirÃ³n, Gloria I., Cortez, Luis

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 457 KB

english, 2013

3

Fine structure in the transition region: reaction force analyses of water-assisted proton transfers

Yepes, Diana, Murray, Jane S., Santos, Juan C., Toro-LabbÃ©, Alejandro, Politzer, Peter, Jaque, Pablo

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 555 KB

english, 2013

4

Summer talks in Santiago III - the Politzer Conference

Toro-LabbÃ©, Alejandro, Murray, Jane S.

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 58 KB

english, 2013

5

Relating normal vibrational modes to local vibrational modes: benzene and naphthalene

Zou, Wenli, Kalescky, Robert, Kraka, Elfi, Cremer, Dieter

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 611 KB

english, 2013

6

In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity

Echegaray, Eleonora, CÃ¡rdenas, Carlos, Rabi, Sandra, Rabi, Nataly, Lee, Sungmin, Zadeh, Farnaz Heidar, Toro-Labbe, Alejandro, Anderson, James S. M., Ayers, Paul W.

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 209 KB

english, 2013

7

Half-metallicity of graphene nanoribbons and related systems: a new quantum mechanical El Dorado for nanotechnologies … or a hype for materials scientists?

Michael S. Deleuze, Matija Huzak, Balázs Hajgató

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 844 KB

english, 2013

8

Explaining reaction mechanisms using the dual descriptor: a complementary tool to the molecular electrostatic potential

Jorge Ignacio Martínez-Araya

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 422 KB

english, 2013

9

Bis(heptalene) “submarine” metal dimer sandwich compounds (C12H10)2M2(M = Ti, V, Cr, Mn, Fe, Co, Ni)

Huidong Li, Hao Feng, Weiguo Sun, Qunchao Fan, Yaoming Xie…

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 942 KB

english, 2013

10

ETS-NOCV description of σ-hole bonding

Karol Dyduch, Mariusz P. Mitoraj, Artur Michalak

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 716 KB

english, 2013

11

Modulating weak intramolecular interactions through the formation of beryllium bonds: complexes between squaric acid and BeH2

M. Merced Montero-Campillo, Al Mokhtar Lamsabhi, Otilia Mó…

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 381 KB

english, 2013

12

The density per particle can be used as the fundamental descriptor for systems with rapidly decaying external potentials

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 146 KB

english, 2013

13

Vibrational spectra of an RDX film over an aluminum substrate from molecular dynamics simulations and density functional theory

Julibeth M. Martínez de la Hoz, Perla B. Balbuena

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 318 KB

english, 2013

14

A molecular dynamics study on sI hydrogen hydrate

S. Mondal, S. Ghosh, P. K. Chattaraj

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 429 KB

english, 2013

15

Assessing modern GGA functionals for solids

Frédéric Labat, Eric Brémond, Pietro Cortona, Carlo Adamo

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 186 KB

english, 2013

16

Computational design of a CNT carrier for a high affinity bispecific anti-HER2 antibody based on trastuzumab and pertuzumab Fabs

Karim Salazar-Salinas, Carlos Kubli-Garfias…

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 948 KB

english, 2013

17

An intermediate level of approximation for computing the dual descriptor

Jorge Ignacio Martínez-Araya

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 313 KB

english, 2013

18

Pragmatic ab initio prediction of enthalpies of formation for large molecules: accuracy of MP2 geometries and frequencies using CCSD(T) correlation energies

Robert W. Molt Jr., Alexandre Bazanté, Thomas Watson Jr.…

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 126 KB

english, 2013

19

The average local ionization energy as a tool for identifying reactive sites on defect-containing model graphene systems

Jane S. Murray, Zenaida Peralta-Inga Shields, Pat Lane…

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 570 KB

english, 2013

20

Theoretical description of the magnetic properties of μ3-hydroxo bridged trinuclear copper(II) complexes

Walter Cañon-Mancisidor, Evgenia Spodine…

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 536 KB

english, 2013

21

Simple and accurate correlation of experimental redox potentials and DFT-calculated HOMO/LUMO energies of polycyclic aromatic hydrocarbons

Dalvin D. Méndez-Hernández, Pilarisetty Tarakeshwar…

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 178 KB

english, 2013

22

On the exponential model for energy with respect to number of electrons

Patricio Fuentealba, Carlos Cárdenas

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 149 KB

english, 2013

23

Computational study on C−H…π interactions of acetylene with benzene, 1,3,5-trifluorobenzene and coronene

Tandabany C. Dinadayalane, Guvanchmyrat Paytakov…

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 439 KB

english, 2013

24

Competition between halogen, dihalogen and hydrogen bonds in bromo- and iodomethanol dimers

Kevin E. Riley, Jan Řezáč, Pavel Hobza

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 194 KB

english, 2013

25

Influence of the monoclinic and tetragonal zirconia phases on the water gas shift reaction. A theoretical study

María Luisa Cerón, Barbara Herrera, Paulo Araya…

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 597 KB

english, 2013

26

Is hyper-hardness more chemically relevant than expected?

Christophe Morell, André Grand, Alejandro Toro-Labbé…

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 173 KB

english, 2013

27

Description of local and global shape properties of protein helices

Zhanyong Guo, Elfi Kraka, Dieter Cremer

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 872 KB

english, 2013