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                             77 gevonden resultaten
nr titel auteur tijdschrift jaar jaarg. afl. pagina('s) type
1 Achieving fast convergence of ab initio free energy perturbation calculations with the adaptive force-matching method Pinnick, Eric R.
 2012
 131 3 p. 1-11
 artikel
2 A coarse-grained model for β-d-glucose based on force matching Markutsya, Sergiy
 2012
 131 3 p. 1-15
 artikel
3 A distributed point polarizable force field for carbon dioxide Wang, Fang-Fang
 2012
 131 3 p. 1-8
 artikel
4 Adsorption of successive layers of H2 molecules on a model copper surface: performances of second- to fifth-rung exchange-correlation functionals Cilpa, Géraldine
 2012
 131 3 p. 1-9
 artikel
5 Analytic gradient and molecular dynamics simulations using the fragment molecular orbital method combined with effective potentials Nagata, Takeshi
 2012
 131 3 p. 1-15
 artikel
6 Anharmonic treatment of vibrational resonance polyads—the diborane: a critical case for numerical methods Begue, Didier
 2012
 131 3 p. 1-11
 artikel
7 A quantum chemical study on the free radical scavenging activity of tyrosol and hydroxytyrosol Galano, Annia
 2012
 131 3 p. 1-12
 artikel
8 A relativistic DFT study of magnetic exchange coupling in ketimide bimetallic uranium(IV) complexes Meskaldji, Samir
 2012
 131 3 p. 1-10
 artikel
9 A theoretical study of cation--π interactions: Li+, Na+, K+, Be2+, Mg2+ and Ca2+ complexation with mono- and bicyclic ring-fused benzene derivatives Dinadayalane, Tandabany C.
 2012
 131 3 p. 1-11
 artikel
10 A theoretical study on CH2N2 isomers: structure and energetics Puzzarini, Cristina
 2012
 131 3 p. 1-10
 artikel
11 Atomic charges from IR intensity parameters: theory, implementation and application Milani, Alberto
 2012
 131 3 p. 1-17
 artikel
12 Automation of AMOEBA polarizable force field parameterization for small molecules Wu, Johnny C.
 2012
 131 3 p. 1-11
 artikel
13 Basis set effects on Cu(I) coordination in Cu-ZSM-5: a computational study Morpurgo, Simone
 2012
 131 3 p. 1-12
 artikel
14 Binuclear dimethylaminoborole iron carbonyls: iron–iron multiple bonding versus nitrogen → iron dative bonding Chen, Jianlin
 2012
 131 3 p. 1-15
 artikel
15 CL&P: A generic and systematic force field for ionic liquids modeling Canongia Lopes, José N.
 2012
 131 3 p. 1-11
 artikel
16 Computational 19F NMR. 1. General features Saielli, Giacomo
 2012
 131 3 p. 1-11
 artikel
17 Computational modelling of de novo synthesis of Dibenzofuran: oxidative pathways of Pyrene and Benzodibenzofuran Cosentino, Ugo
 2012
 131 3 p. 1-12
 artikel
18 Coordinate reduction for exploring chemical reaction paths Birkholz, Adam B.
 2012
 131 3 p. 1-8
 artikel
19 Copper coordination to the putative cell binding site of angiogenin: a DFT investigation Bertini, Luca
 2012
 131 3 p. 1-15
 artikel
20 Deactivation of Ru-benzylidene Grubbs catalysts active in olefin metathesis Poater, Albert
 2012
 131 3 p. 1-6
 artikel
21 Decomplexation and complexation of alkali metal cations by a crown-ether-type podand in dichloromethane: a steered molecular dynamics study Valente, Mário
 2012
 131 3 p. 1-7
 artikel
22 Density-functional expansion methods: grand challenges Giese, Timothy J.
 2012
 131 3 p. 1-17
 artikel
23 Effect of substituents at the heteroatom on the structure and ligating properties of carbodicarbenes and its silicon analogs: a theoretical study Guha, Ankur Kanti
 2012
 131 3 p. 1-11
 artikel
24 First-principles simulations of the 27Al and 17O solid-state NMR spectra of the CaAl2Si3O10 glass Pedone, Alfonso
 2012
 131 3 p. 1-11
 artikel
25 Folding and thermodynamic studies of Trp-cage based on polarized force field Mei, Ye
 2012
 131 3 p. 1-7
 artikel
26 Franck–Condon factors in curvilinear coordinates: the photoelectron spectrum of ammonia Capobianco, Amedeo
 2012
 131 3 p. 1-10
 artikel
27 Generalized gradient exchange functionals based on the gradient-regulated connection: a new member of the TCA family Brémond, Éric
 2012
 131 3 p. 1-7
 artikel
28 Geometries and stabilities of Agnv(v = ±1, 0; n = 21–29) clusters Yan, Shu-Yao
 2012
 131 3 p. 1-8
 artikel
29 Geometry, electronic structure, and magnetic ordering of iron–carbon nanoparticles Ryzhkov, M. V.
 2012
 131 3 p. 1-18
 artikel
30 Giant correlation effects in the photoelectron spectrum of Ni(C3H5)2: clues from accurate calculation of ionization cross-sections Decleva, P.
 2012
 131 3 p. 1-9
 artikel
31 Heuristic approaches to the optimization of acceptor systems in bulk heterojunction cells: a computational study Carlotto, Silvia
 2012
 131 3 p. 1-7
 artikel
32 How polarization damping affects ion solvation dynamics Guàrdia, Elvira
 2012
 131 3 p. 1-8
 artikel
33 Hunting dimers Rogachev, Andrey Yu.
 2012
 131 3 p. 1-11
 artikel
34 Impact of DFT functionals on the predicted magnesium–DNA interaction: an ONIOM study Cerón-Carrasco, José P.
 2012
 131 3 p. 1-9
 artikel
35 Improved stability of water clusters (H2O)30–48: a Monte Carlo search coupled with DFT computations Li, Fengyu
 2012
 131 3 p. 1-7
 artikel
36 Improving the study of proton transfers between amino acid side chains in solution: choosing appropriate DFT functionals and avoiding hidden pitfalls Silva, Pedro J.
 2012
 131 3 p. 1-6
 artikel
37 Including many-body effects in models for ionic liquids Salanne, Mathieu
 2012
 131 3 p. 1-16
 artikel
38 Is the dynamical polarization a significant part of the contribution of the triples to the correlation energy? Malrieu, Jean-Paul
 2012
 131 3 p. 1-7
 artikel
39 Magnitude of CH/O interactions between carbohydrate and water Tsuzuki, Seiji
 2012
 131 3 p. 1-8
 artikel
40 Mean-field cooperativity in chemical kinetics Di Biasio, Aldo
 2012
 131 3 p. 1-14
 artikel
41 Mechanistic and kinetic study the reaction of O(3P) + CH3CFCH2 Zhang, Yunju
 2012
 131 3 p. 1-13
 artikel
42 Mg2+/Ca2+ binding to DNA bases: a quantum chemical method and ABEEMσπ/MM fluctuating charge model study Yu, Chun-Yang
 2012
 131 3 p. 1-14
 artikel
43 Modelization of vibrational spectra beyond the harmonic approximation from an iterative variation–perturbation scheme: the four conformers of the glycolaldehyde Carbonniere, Philippe
 2012
 131 3 p. 1-8
 artikel
44 Modelling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation models Biancardi, Alessandro
 2012
 131 3 p. 1-10
 artikel
45 Molecular dynamics investigations of chlorine peroxide dissociation on a neural network ab initio potential energy surface Le, Anh T. H.
 2012
 131 3 p. 1-13
 artikel
46 Multiconfigurational study on the synchronous mechanisms of the ClO self-reaction leading to Cl or Cl2 Meng, Qingyong
 2012
 131 3 p. 1-7
 artikel
47 Numerical integration of atomic electron density with double exponential formula for density functional calculation Mitani, Masaki
 2012
 131 3 p. 1-15
 artikel
48 O + C2H4 potential energy surface: excited states and biradicals at the multireference level West, Aaron C.
 2012
 131 3 p. 1-15
 artikel
49 On the kinetics and thermodynamics of S–X (X = H, CH3, SCH3, COCH3, and CN) cleavage in the formation of self-assembled monolayers of alkylthiols on Au(111) Jaccob, Madhavan
 2012
 131 3 p. 1-11
 artikel
50 Optimization of the explicit polarization (X-Pol) potential using a hybrid density functional Han, Jaebeom
 2012
 131 3 p. 1-15
 artikel
51 Polarisable multipolar electrostatics from the machine learning method Kriging: an application to alanine Mills, Matthew J. L.
 2012
 131 3 p. 1-16
 artikel
52 Polarization effects in protein–ligand calculations extend farther than the actual induction energy Söderhjelm, Pär
 2012
 131 3 p. 1-12
 artikel
53 Potential of bifluorenylidene derivatives as nonfullerene small-molecule acceptor for heterojunction organic photovoltaics: a density functional theory study Sun, Guang-Yan
 2012
 131 3 p. 1-9
 artikel
54 Probing O-dealkylation and deamination aging processes in tabun-conjugated AChE: a computational study Kesharwani, Manoj K.
 2012
 131 3 p. 1-9
 artikel
55 Recent applications and developments of charge equilibration force fields for modeling dynamical charges in classical molecular dynamics simulations Bauer, Brad A.
 2012
 131 3 p. 1-15
 artikel
56 Relativistic coupled cluster calculations of the electronic structure of KrH+, XeH+ and RnH+ Ferrante, Francesco
 2012
 131 3 p. 1-7
 artikel
57 Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 7p elements, with atomic and molecular applications Dyall, Kenneth G.
 2012
 131 3 p. 1-20
 artikel
58 Research expedition of Prof. Eluvathingal D. Jemmis Bharatam, Prasad V.
 2012
 131 3 p. 1-2
 artikel
59 Role of step sites on water dissociation on stoichiometric ceria surfaces Fuente, Silvia
 2012
 131 3 p. 1-7
 artikel
60 Scalar-relativistic 5f-in-core pseudopotentials and core-polarization potentials for trivalent actinides: calibration calculations for Ac3+, Cm3+ and Lr3+ complexes Weißmann, Daniel
 2012
 131 3 p. 1-11
 artikel
61 Tautomerism in drugs with benzimidazole carbamate moiety: an electronic structure analysis Kasetti, Yoganjaneyulu
 2012
 131 3 p. 1-12
 artikel
62 Telluroformaldehyde and its derivatives: structures, ionization potentials, electron affinities and singlet–triplet gaps of the X2CTe and XYCTe (X,Y = H, F, Cl, Br, I and CN) species Jaufeerally, Naziah B.
 2012
 131 3 p. 1-22
 artikel
63 The DFT investigations of the electron injection in hydrazone-based sensitizers Al-Sehemi, Abdullah G.
 2012
 131 3 p. 1-10
 artikel
64 The fate of branched and linear isomers in the rhodium-catalyzed hydroformylation of 3,4,4-trimethylpent-1-ene Alagona, Giuliano
 2012
 131 3 p. 1-20
 artikel
65 The first solvation shell of Reichardt’s dye in ionic liquids: a semiempirical study Chiappe, Cinzia
 2012
 131 3 p. 1-7
 artikel
66 The nature of the C–As bonds in arsaalkynes: an atoms in molecules and electron localization function study Marino, Tiziana
 2012
 131 3 p. 1-13
 artikel
67 Theoretical investigation of molecular excited states in polar organic monolayers via an efficient embedding approach Terentjevs, Aleksandrs
 2012
 131 3 p. 1-8
 artikel
68 Theoretical studies of the effect of electron-withdrawing dicyanovinyl group on the electronic and charge-transport properties of fluorene-thiophene oligomers Wu, Qing-Xiu
 2012
 131 3 p. 1-9
 artikel
69 The polarizing forces of water Kumar, Revati
 2012
 131 3 p. 1-10
 artikel
70 Thermal and environmental effects on Oligothiophene low-energy singlet electronic excitations in dilute solution: a theoretical and experimental study Aschi, Massimiliano
 2012
 131 3 p. 1-14
 artikel
71 Thermodynamic and stereochemical aspects of the polymerizability of glycolide and lactide Alemán, Carlos
 2012
 131 3 p. 1-10
 artikel
72 The sphericity of the diverse 10-vertex polyhedra found in bare post-transition metal clusters: germanium clusters with interstitial magnesium atoms as model systems Uţă, M. M.
 2012
 131 3 p. 1-15
 artikel
73 Time-dependent density functional theory benchmarking for the calculations of atomic spectra: efficiency of exc-ETDZ basis set Mohajeri, Afshan
 2012
 131 3 p. 1-10
 artikel
74 Toward design of high-performance optoelectronic materials: comparative theoretical studies on the photophysical and charge transport properties of fluorene-based compounds Sun, Guang-Yan
 2012
 131 3 p. 1-10
 artikel
75 Validation of a hybrid MD-SCF coarse-grained model for DPPC in non-lamellar phases Nicola, Antonio De
 2012
 131 3 p. 1-16
 artikel
76 Variational grand-canonical electronic structure of Li+Li at ~104 K with second-order perturbation theory corrections Jacobi, Shlomit
 2012
 131 3 p. 1-9
 artikel
77 [Zn10(µ4-S)(µ3-S)6(Py)9(SO4)3] as a molecular model of ZnS surfaces: an experimental and theoretical study Avanzini, Francesco
 2012
 131 3 p. 1-8
 artikel
                             77 gevonden resultaten
 
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