Volume 1021

Computational and Theoretical Chemistry

Volume 1021

1

Clusters: From dimers to nanoparticles

Springborg, Michael, Thakkar, Ajit J.

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 160 KB

english, 2013

2

Geometric structure of silver clusters with and without adsorbed Cl and Hg

Dhillon, Harneet, Fournier, René

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 673 KB

english, 2013

3

Boron as intruder in planar gold clusters. How does its presence modify reactivity?

Romero, Yanet, Martínez-Alanis, Paulina R., León-Carmona, Jorge Rafael, Martínez, Ana

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 1.16 MB

english, 2013

4

Structures, relative stabilities, and electronic properties of potassium clusters Kn (13⩽n⩽80)

Aguado, Andrés

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 1.40 MB

english, 2013

5

Density functional investigation of X@BnHn (X=B+, Be; n=5–8)

Li, Lifen, Xu, Chang, Cheng, Longjiu

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 1.22 MB

english, 2013

6

Benchmarking of classical force fields by ab initio calculations of atomic clusters: Ti and Ni–Ti case

Verkhovtsev, Alexey V., Sushko, Gennady B., Yakubovich, Alexander V., Solov’yov, Andrey V.

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 1.64 MB

english, 2013

7

New insights on lithium-cation microsolvation by solvents forming hydrogen-bonds: Water versus methanol

Llanio-Trujillo, J.L., Marques, J.M.C., Pereira, F.B.

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 761 KB

english, 2013

8

How relevant is the choice of classical potentials in finding minimal energy cluster conformations?

Rogan, José, Ramírez, Max, Varas, Alejandro, Kiwi, Miguel

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 3.57 MB

english, 2013

9

Attractive Xe–Li interaction in Li-decorated clusters

Pan, Sudip, Jalife, Said, Romero, Jonathan, Reyes, Andres, Merino, Gabriel, Chattaraj, Pratim K.

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 843 KB

english, 2013

10

Competition between structural motifs in gold–platinum nanoalloys

Bochicchio, D., Negro, F., Ferrando, R.

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 2.14 MB

english, 2013

11

Anchoring the potential energy surface of the nitrogen/water dimer, N2⋯H2O, with explicitly correlated coupled-cluster computations

Ellington, Thomas L., Tschumper, Gregory S.

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 485 KB

english, 2013

12

Optical properties of silver and copper clusters with up to 150 atoms

Grigoryan, V.G., Springborg, M., Minassian, H., Melikyan, A.

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 2.59 MB

english, 2013

13

Mapping the global minima of binary Morse clusters: The effects of range mismatch

Calvo, F., Yurtsever, E.

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 2.93 MB

english, 2013

14

Influence of temperature and H2 adsorption on the structure of silica-supported gold subnanometer clusters

Barcaro, G., Sementa, L., Negreiros, F.R., Fortunelli, A.

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 937 KB

english, 2013

15

Heat capacities from Born–Oppenheimer molecular dynamics simulations:

Vásquez-Pérez, José Manuel, Calaminici, Patrizia, Köster, Andreas M.

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 746 KB

english, 2013

16

On the ground state structure of neutral Cun (n=12,14,16,18,20) clusters

Calaminici, Patrizia, Pérez-Romero, Mario, Vásquez-Pérez, José M., Köster, Andreas M.

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 3.17 MB

english, 2013

17

Electric quadrupole moment and quadrupole polarizability of the copper dimer from high level ab initio and some density functional theory calculations

Maroulis, George

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 572 KB

english, 2013

18

Analyzing the properties of clusters: Structural similarity and heat capacity

Dong, Yi, Springborg, Michael, Pang, Yong, Morillon, Francisco Morales

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 1.21 MB

english, 2013

19

Clusters as tools to link macro and micro approaches

Berry, R. Stephen, Smirnov, Boris M.

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 300 KB

english, 2013

20

Structures, stability, and growth sequence patterns of small homoclusters of naphthalene, anthracene, phenanthrene, phenalene, naphthacene, and pyrene

Takeuchi, Hiroshi

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 1009 KB

english, 2013

21

Electric response properties of neutral and charged Al13X (X=Li, Na, K) magic clusters. A comprehensive ab initio and density functional comparative study

Otero, Nicolás, Van Alsenoy, Christian, Karamanis, Panaghiotis, Pouchan, Claude

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 1.98 MB

english, 2013

22

Structural properties of solid nuclei forming in Lennard–Jones clusters during simulated cooling

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 1.97 MB

english, 2013

23

Performance of modified Lennard–Jones potential to seed ab initio calculations of small cadmium clusters

Muñoz, Macarena, Varas, Alejandro, Cárdenas, Carlos, Rogan, José, Fuentealba, Patricio

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 1.23 MB

english, 2013

24

Hexamers and witchamers: Which hex do you choose?

Pruitt, Spencer R., Leang, Sarom S., Xu, Peng, Fedorov, Dmitri G., Gordon, Mark S.

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 2.57 MB

english, 2013

25

Surface and size effects on the charge state of NV center in nanodiamonds

Hu, Wei, Li, Zhenyu, Yang, Jinlong

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 1.12 MB

english, 2013

26

Structures of small Ti- and V-doped Pt clusters: A GA-DFT study

Jennings, P.C., Johnston, R.L.

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 1.33 MB

english, 2013

27

Theoretical study of hydrated Ca2+-amino acids (glycine, threonine and phenylalanine) clusters

Qin, Peng-Hua, Zhang, Wei, Lu, Wen-Cai

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 1.41 MB

english, 2013

28

Hydrogen atom transfer in alkane thiol-gold cluster complexes: A density functional theory study

Smith, S.C., Hamilton, I.P.

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 737 KB

english, 2013

29

Finding low energy minima of (H2O)25 and (H2O)30 with temperature basin paving Monte Carlo method with effective fragment potential: New ‘global minimum’ and graph theoretical characterization of low energy structures

Rakshit, Avijit, Bandyopadhyay, Pradipta

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 1.98 MB

english, 2013

30

High symmetry Nbn and Tan (n=12, 15, and 17) clusters: High magnetic moments and the finding of superatoms with doping

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 813 KB

english, 2013

31

Editorial Board

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 22 KB

english, 2013

32

Density functional study of transition-metal-encapsulated Si10C10H20 cage-like clusters

Song, Bin, Song, Xinnan, Liu, Kai

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 1.42 MB

english, 2013

33

Isomorphous substituted bimetallic oxide cluster as a novel strategy for single-atom catalysis

Wang, Yanbiao, Zhou, Qionghua, Yang, Mingli, Wang, Jinlan

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 2.00 MB

english, 2013

34

Shape and property alteration of small silver clusters via doping by carbon: CAgn (n⩽6)

Naumkin, Fedor Y.

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 611 KB

english, 2013

35

Theoretical study of hydrogen adsorption on Co clusters

Buendía, Fernando, Beltrán, M.R.

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 1.59 MB

english, 2013

36

Structure and thermodynamics of H3O+(H2O)8 clusters: A combined molecular dynamics and quantum mechanics approach

Temelso, Berhane, Köddermann, Thorsten, Kirschner, Karl N., Klein, Katurah, Shields, George C.

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 1.35 MB

english, 2013

37

Evolution of the atomic structure and the magnetism of small oxygen clusters

Cabria, Iván, López, María J., March, Norman H., Alonso, Julio A.

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 650 KB

english, 2013

38

Conformational dynamics and finite-temperature infrared spectra of the water octamer adsorbed on coronene

Simon, Aude, Spiegelman, Fernand

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 2.13 MB

english, 2013

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