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Volume 19; Issue 7
Main
Journal of Molecular Modeling
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
Your tags:
english, 2013
2
Assessment of the photosensitization properties of cationic porphyrins in interaction with DNA nucleotide pairs
Cárdenas-Jirón, Gloria I.
,
Cortez, Luis
Journal:
Journal of Molecular Modeling
Year:
2013
Language:
english
File:
PDF, 457 KB
Your tags:
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-Labbé, Alejandro
,
Politzer, Peter
,
Jaque, Pablo
Journal:
Journal of Molecular Modeling
Year:
2013
Language:
english
File:
PDF, 555 KB
Your tags:
english, 2013
4
Summer talks in Santiago III - the Politzer Conference
Toro-Labbé, Alejandro
,
Murray, Jane S.
Journal:
Journal of Molecular Modeling
Year:
2013
Language:
english
File:
PDF, 58 KB
Your tags:
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
Your tags:
english, 2013
6
In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity
Echegaray, Eleonora
,
Cárdenas, 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
Your tags:
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
Your tags:
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
Your tags:
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
Your tags:
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
Your tags:
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
Your tags:
english, 2013
12
The density per particle can be used as the fundamental descriptor for systems with rapidly decaying external potentials
Paul W. Ayers
Journal:
Journal of Molecular Modeling
Year:
2013
Language:
english
File:
PDF, 146 KB
Your tags:
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
Your tags:
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
Your tags:
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
Your tags:
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
Your tags:
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
Your tags:
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
Your tags:
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
Your tags:
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
Your tags:
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
Your tags:
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
Your tags:
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
Your tags:
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
Your tags:
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
Your tags:
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
Your tags:
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
Your tags:
english, 2013
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