| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A QM/MM program using frozen localized orbitals and the Huzinaga equation
|
Hégely, Bence
|
|
2015
|
134 |
11 |
p. 1-12
|
artikel
|
| 2 |
Assessment of the TCA functional in computational chemistry and solid-state physics
|
Fabiano, E.
|
|
2015
|
134 |
11 |
p. 1-14
|
artikel
|
| 3 |
Combination of many-body perturbation theory and quantum electrodynamics
|
Lindgren, Ingvar
|
|
2015
|
134 |
11 |
p. 1-5
|
artikel
|
| 4 |
Complex centers of hydrogen in tin dioxide
|
Borges, P. D.
|
|
2015
|
134 |
11 |
p. 1-7
|
artikel
|
| 5 |
Determination of the collective modes from the quantum-mechanical time-correlation functions
|
Gu, Bing
|
|
2015
|
134 |
11 |
p. 1-9
|
artikel
|
| 6 |
Erratum to: Comparative bonding analysis of N2 and P2 versus tetrahedral N4 and P4
|
Jerabek, P.
|
|
2015
|
134 |
11 |
p. 1
|
artikel
|
| 7 |
Erratum to: Improved accuracy benchmarks of small molecules using correlation consistent basis sets
|
Feller, David
|
|
2015
|
134 |
11 |
p. 1
|
artikel
|
| 8 |
Estimation of individual NH···X (X = N, O) hydrogen bonding energies in some complexes involving multiple hydrogen bonds using NBO calculations
|
Bagheri, Sotoodeh
|
|
2015
|
134 |
11 |
p. 1-8
|
artikel
|
| 9 |
Gauche effects of glucopyranose by QM/MM-MD simulations
|
Uddin, Nizam
|
|
2015
|
134 |
11 |
p. 1-10
|
artikel
|
| 10 |
Heat of formation predictions of various nitro-substituted azoles by G4MP2-SFM scheme
|
Rashid, Md Al Mamunur
|
|
2015
|
134 |
11 |
p. 1-11
|
artikel
|
| 11 |
Insights into the chemical meanings of the reaction electronic flux
|
Morell, Christophe
|
|
2015
|
134 |
11 |
p. 1-7
|
artikel
|
| 12 |
Mechanism of the sequential activation of two C–H bonds of a NHC N-methyl group on a triruthenium carbonyl cluster
|
Yan, Jing
|
|
2015
|
134 |
11 |
p. 1-7
|
artikel
|
| 13 |
On the non-integer number of particles in molecular system domains: treatment and description
|
Bochicchio, Roberto C.
|
|
2015
|
134 |
11 |
p. 1-9
|
artikel
|
| 14 |
Photodissociation dynamics of the $$\hbox {D}_{2}^{+}$$D2+ ion initiated by several different laser pulses
|
Halász, Gábor J.
|
|
2015
|
134 |
11 |
p. 1-9
|
artikel
|
| 15 |
Relations between real molecules through abstract molecules: the reference cluster approach
|
Mezey, Paul G.
|
|
2015
|
134 |
11 |
p. 1-6
|
artikel
|
| 16 |
Spin contamination and noncollinearity in general complex Hartree–Fock wave functions
|
Cassam-Chenaï, Patrick
|
|
2015
|
134 |
11 |
p. 1-6
|
artikel
|
| 17 |
Thermodynamic stability of neutral and anionic PFOAs
|
Hidalgo, Abdel
|
|
2015
|
134 |
11 |
p. 1-15
|
artikel
|
| 18 |
Transferable kriging machine learning models for the multipolar electrostatics of helical deca-alanine
|
Fletcher, Timothy L.
|
|
2015
|
134 |
11 |
p. 1-16
|
artikel
|
Tijdschrift beschrijving