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                             18 results found
no title author magazine year volume issue page(s) type
1 A QM/MM program using frozen localized orbitals and the Huzinaga equation Hégely, Bence
2015
134 11 p. 1-12
article
2 Assessment of the TCA functional in computational chemistry and solid-state physics Fabiano, E.
2015
134 11 p. 1-14
article
3 Combination of many-body perturbation theory and quantum electrodynamics Lindgren, Ingvar
2015
134 11 p. 1-5
article
4 Complex centers of hydrogen in tin dioxide Borges, P. D.
2015
134 11 p. 1-7
article
5 Determination of the collective modes from the quantum-mechanical time-correlation functions Gu, Bing
2015
134 11 p. 1-9
article
6 Erratum to: Comparative bonding analysis of N2 and P2 versus tetrahedral N4 and P4 Jerabek, P.
2015
134 11 p. 1
article
7 Erratum to: Improved accuracy benchmarks of small molecules using correlation consistent basis sets Feller, David
2015
134 11 p. 1
article
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
article
9 Gauche effects of glucopyranose by QM/MM-MD simulations Uddin, Nizam
2015
134 11 p. 1-10
article
10 Heat of formation predictions of various nitro-substituted azoles by G4MP2-SFM scheme Rashid, Md Al Mamunur
2015
134 11 p. 1-11
article
11 Insights into the chemical meanings of the reaction electronic flux Morell, Christophe
2015
134 11 p. 1-7
article
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
article
13 On the non-integer number of particles in molecular system domains: treatment and description Bochicchio, Roberto C.
2015
134 11 p. 1-9
article
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
article
15 Relations between real molecules through abstract molecules: the reference cluster approach Mezey, Paul G.
2015
134 11 p. 1-6
article
16 Spin contamination and noncollinearity in general complex Hartree–Fock wave functions Cassam-Chenaï, Patrick
2015
134 11 p. 1-6
article
17 Thermodynamic stability of neutral and anionic PFOAs Hidalgo, Abdel
2015
134 11 p. 1-15
article
18 Transferable kriging machine learning models for the multipolar electrostatics of helical deca-alanine Fletcher, Timothy L.
2015
134 11 p. 1-16
article
                             18 results found
 
 Koninklijke Bibliotheek - National Library of the Netherlands