Works matching IS 1432-881X AND VI 135 AND IP 4 AND DT 2016

Results: 31

On the formation of beryllium bonds where radicals act as electron donors.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1877-x

By:

Yu, Dan;
Wu, Di;
Li, Ying;
Li, Si-Yi

Publication type:

Article

A contribution to a theory of mechanochemical pathways by means of Newton trajectories.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1880-2

By:

Quapp, Wolfgang;
Bofill, Josep Maria

Publication type:

Article

Theoretical study on the reaction mechanism of 2,4-D butyl ester with OH radical.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1871-3

By:

Sun, Shengmin;
Zhang, Hui

Publication type:

Article

Electronic excitation and ionization behavior of N-hydroxypyridine-2(1H)-thione and its deprotonated anion in a polarizable medium studied using quantum chemical computations.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1870-4

By:

Fukuda, Ryoichi;
Ehara, Masahiro

Publication type:

Article

Ultraviolet vision: photophysical properties of the unprotonated retinyl Schiff base in the Siberian hamster cone pigment.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1869-x

By:

Bonvicini, Andrea;
Demoulin, Baptiste;
Altavilla, Salvatore F.;
Nenov, Artur;
El-Tahawy, Mohsen M. T.;
Segarra-Martí, Javier;
Giussani, Angelo;
Batista, Victor S.;
Garavelli, Marco;
Rivalta, Ivan

Publication type:

Article

Optical absorption spectrum of the N3 solar cell sensitizer by second-order multireference perturbation theory.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1868-y

By:

Pastore, Mariachiara;
De Angelis, Filippo;
Angeli, Celestino

Publication type:

Article

Fluorene-imidazole dyes excited states from first-principles calculations—Topological insights.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1866-0

By:

Etienne, Thibaud;
Gattuso, Hugo;
Michaux, Catherine;
Monari, Antonio;
Assfeld, Xavier;
Perpète, Eric A.

Publication type:

Article

T-shaped phenol–benzene complexation driven by π-involved noncovalent interactions.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1863-3

By:

Zhou, Pan-Pan;
Yang, Xing;
Zhou, Da-Gang;
Liu, Shubin

Publication type:

Article

Modeling the effects of Si-X (X = F, Cl) bonds on the chemical and electronic properties of Si-surface terminated porous 3C-SiC.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1861-5

By:

Calvino, M.;
Trejo, A.;
Crisóstomo, M. C.;
Iturrios, M. I.;
Carvajal, E.;
Cruz-Irisson, M.

Publication type:

Article

Mean residence time by hierarchical clustering analysis.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1860-6

By:

Guzzardi, L.;
Cazar, D. F.;
del Hierro, C. V.;
Torres, F. J.;
Méndez, M. A.

Publication type:

Article

Density functional theory studies of MTSL nitroxide side chain conformations attached to an activation loop.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1859-z

By:

Concilio, Maria Grazia;
Fielding, Alistair J.;
Bayliss, Richard;
Burgess, Selena G.

Publication type:

Article

The mechanism research on the reaction HCNO + HO2: a theoretical investigation.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1858-0

By:

Li, Ya;
Chen, Ci;
Wang, Xin;
Wang, Li;
Zhang, Jinglai

Publication type:

Article

Conformational free energy surfaces of non-ionized glycine in aqueous solution.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1857-1

By:

Ghosh, Manik Kumer;
Choi, Tae Hoon;
Choi, Cheol Ho

Publication type:

Article

Assessment of the basis set effect on the structural and electronic properties of organic-protected gold nanoclusters.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1856-2

By:

Muniz-Miranda, Francesco;
Menziani, Maria Cristina;
Pedone, Alfonso

Publication type:

Article

Bond formation, electronic structure, and energy storage properties on polyoxometalate–carbon nanocomposites.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1855-3

By:

Muñiz, Jesús;
Cuentas-Gallegos, Ana Karina;
Robles, Miguel;
Valdéz, Maximiliano

Publication type:

Article

On the nature of the trimer, tetramer, and pentamer of ammonia borane.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1853-5

By:

Zapata-Escobar, Andy D.;
Cárcamo-Camacho, Teresa;
Hadad, C. Z.;
Restrepo, Albeiro

Publication type:

Article

Ability of density functional theory methods to accurately model the reaction energy pathways of the oxidation of CO on gold cluster: A benchmark study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1852-6

By:

Gurtu, Saumya;
Rai, Sandhya;
Ehara, Masahiro;
Priyakumar, U. Deva

Publication type:

Article

Band-gap modulation of C4H nanosheets by interlayer weak interaction and external electric field: a computational study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1851-7

By:

Li, Feng;
Li, Yafei

Publication type:

Article

Reinvestigation of the ideal atomic shell structure and its application in orbital-free density functional theory.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1850-8

By:

Finzel, K.

Publication type:

Article

On the triple ionization for vacancy in the core level using diffusion Monte Carlo.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1849-1

By:

Angelotti, W. F. D.;
Batista, W. R.

Publication type:

Article

Quantum corrections to parameters of interatomic distance distributions in molecular dynamics simulations.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1848-2

By:

Vishnevskiy, Yury V.;
Tikhonov, Denis

Publication type:

Article

Exploration of some refinements to geometry optimization methods.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1847-3

By:

Birkholz, Adam B.;
Schlegel, H. Bernhard

Publication type:

Article

Interaction of octahedral Mg(II) and tetrahedral Al(III) substitutions in aluminium-rich dioctahedral smectites.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1846-4

By:

Lavikainen, Lasse P.;
Hirvi, Janne T.;
Kasa, Seppo;
Pakkanen, Tapani A.

Publication type:

Article

How to compute the magneto-electric tensor from ab-initio calculations?

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1844-6

By:

Lepetit, Marie-Bernadette

Publication type:

Article

Computational study of naphthylisoquinoline alkaloids with antimalarial activity from Dioncophyllaceae and Ancistrodaceae in vacuo.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1843-7

By:

Mammino, Liliana;
Bilonda, Mireille K.

Publication type:

Article

Vibrational fingerprint of the absorption properties of UiO-type MOF materials.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1842-8

By:

Van Yperen-De Deyne, Andy;
Hendrickx, Kevin;
Vanduyfhuys, Louis;
Sastre, German;
Van Der Voort, Pascal;
Van Speybroeck, Veronique;
Hemelsoet, Karen

Publication type:

Article

Erratum to: Toward (car)borane-based molecular magnets.

Published in:

2016

By:

Oliva, Josep M.;
Alcoba, Diego R.;
Oña, Ofelia B.;
Torre, Alicia;
Lain, Luis;
Michl, Josef

Publication type:

Correction Notice

Effects of initial rotational quantum state excitations and thermal rate coefficient at room temperature for the H(2S)+NH(X3Σ-)→N(4S)+H2(X1Σg+) reaction.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1823-y

By:

Yang, Huan;
Zheng, Yujun;
Ge, Meihua

Publication type:

Article

Intramolecular photo-induced charge transfer in visual retinal chromophore mimics: electron density-based indices at the TD-DFT and post-HF levels.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1815-y

By:

Demoulin, Baptiste;
El-Tahawy, Mohsen M. T.;
Nenov, Artur;
Garavelli, Marco;
Le Bahers, Tangui

Publication type:

Article

Exploring the limits of recent exchange–correlation functionals in modeling lithium/benzene interaction.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1810-3

By:

Savarese, Marika;
Brémond, Éric;
Adamo, Carlo

Publication type:

Article

Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1808-x

By:

Presti, Davide;
Pedone, Alfonso;
Ciofini, Ilaria;
Labat, Frédéric;
Menziani, Maria Cristina;
Adamo, Carlo

Publication type:

Article