| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A minimization principle for transition paths of maximum flux for collective variables
|
Skeel, Robert D.
|
|
2016
|
136 |
1 |
p. 1-12
|
artikel
|
| 2 |
Coarse-grained modeling of the oil–water–surfactant interface through the local definition of the pressure tensor and interfacial tension
|
Ndao, Makha
|
|
2017
|
136 |
1 |
p. 1-13
|
artikel
|
| 3 |
Computational scheme to determine local vibrations of large systems using elongation method
|
Jin, Lin
|
|
2016
|
136 |
1 |
p. 1-10
|
artikel
|
| 4 |
Electrophilic activation of CO2 in cycloaddition reactions towards a nucleophilic carbenoid intermediate: new defying insights from the Molecular Electron Density Theory
|
Domingo, Luis R.
|
|
2016
|
136 |
1 |
p. 1-13
|
artikel
|
| 5 |
H2 hitting on graphene supported palladium cluster: molecular dynamics simulations
|
Prestianni, Antonio
|
|
2016
|
136 |
1 |
p. 1-8
|
artikel
|
| 6 |
Multi-configuration spin-coupled description of organometallic reactions: a comparative study of the addition of RMBr (M = Mg and Zn) to acetone
|
Henriques, André M.
|
|
2016
|
136 |
1 |
p. 1-20
|
artikel
|
| 7 |
Optimal wavelet signal compression as an efficient alternative to investigate molecular dynamics simulations: application to thermal and solvent effects of MRI probes
|
Gonçalves, Mateus A.
|
|
2016
|
136 |
1 |
p. 1-13
|
artikel
|
| 8 |
Reaction mechanism of cyanoethynyl radical (C3N) with ethylene (C2H4) to form C5H3N and H: a theoretical investigation
|
Moon, Jiwon
|
|
2016
|
136 |
1 |
p. 1-10
|
artikel
|
| 9 |
Stability of formic acid/pyridine and isonicotinamide/formamide cocrystals by molecular dynamics simulations
|
Salas, Frank José
|
|
2016
|
136 |
1 |
p. 1-12
|
artikel
|
| 10 |
Structural and energetic properties of nitrile–BX3 complexes: substituent effects and their impact on condensed-phase sensitivity
|
Phillips, James A.
|
|
2016
|
136 |
1 |
p. 1-12
|
artikel
|
| 11 |
Structure, stability and interactions in the complexes of carbonyls with cyanides
|
Tri, Nguyen Ngoc
|
|
2016
|
136 |
1 |
p. 1-12
|
artikel
|
| 12 |
Studying lowest energy structures of carbon clusters by bond-order empirical potentials
|
Lai, S. K.
|
|
2016
|
136 |
1 |
p. 1-13
|
artikel
|
| 13 |
The Beckmann rearrangement in the framework of reaction electronic flux
|
Giri, Santanab
|
|
2016
|
136 |
1 |
p. 1-12
|
artikel
|
| 14 |
The complete basis set Full-CI roto-vibrational spectroscopic constants of AlH, $$\hbox {AlH}^{+}$$AlH+ and $$\hbox {AlH}^{-}$$AlH-
|
Ferrante, Francesco
|
|
2016
|
136 |
1 |
p. 1-9
|
artikel
|
| 15 |
The local response of global descriptors
|
Heidar-Zadeh, Farnaz
|
|
2016
|
136 |
1 |
p. 1-9
|
artikel
|
| 16 |
Theoretical investigation on the decomposition reaction mechanisms and kinetics of methyl vinyl ether initialized by OH radical
|
Ma, Yongmei
|
|
2016
|
136 |
1 |
p. 1-15
|
artikel
|
| 17 |
The stability of the double amino acid against decarboxylation in gas and aqueous phases
|
Freza, Sylwia
|
|
2016
|
136 |
1 |
p. 1-7
|
artikel
|
| 18 |
Three-state conical intersection optimization methods: development and implementation at QM/MM level
|
Liu, Xiang-Yang
|
|
2016
|
136 |
1 |
p. 1-8
|
artikel
|
| 19 |
Topical collection of papers collected on the occasion of the XLI congress of the theoretical chemists of Latin expression (CHITEL 2015 - Torino - Italy)
|
Ugliengo, Piero
|
|
2016
|
136 |
1 |
p. 1-3
|
artikel
|
| 20 |
Understanding the reaction mechanism of the Lewis acid (MgBr2)-catalysed [3+2] cycloaddition reaction between C-methoxycarbonyl nitrone and 2-propen-1-ol: a DFT study
|
Adjieufack, A. I.
|
|
2016
|
136 |
1 |
p. 1-12
|
artikel
|
| 21 |
Why choose 9-cis retinal for therapy of congenital stationary night blindness caused by G90D rhodopsin?
|
Xie, Peng
|
|
2016
|
136 |
1 |
p. 1-7
|
artikel
|
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