Works matching IS 00084042 AND DT 2016 AND VI 94 AND IP 12

Results: 27

Introduction / Introduction.

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. vii, doi. 10.1139/cjc-2016-0553

By:

Wetmore, Stacey;
Radom, Leo

Publication type:

Article

Interpretation of molecular device transport calculations.

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1022, doi. 10.1139/cjc-2016-0279

By:

Gibbs, Josh;
Otero de la Roza, Alberto;
Bergren, Adam Johan;
DiLabio, Gino A.

Publication type:

Article

van der Waals potential energy surfaces from the exchange-hole dipole moment dispersion model.

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1049, doi. 10.1139/cjc-2016-0215

By:

Dizon, Joseph B.;
Johnson, Erin R.

Publication type:

Article

Spin-dependent electron transport through a Mn-phthalocyanine molecule - A steady-state density functional theory (SS-DFT) study.

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1002, doi. 10.1139/cjc-2016-0280

By:

Liu, Shuanglong;
Xi, Yongjie;
Guo, Na;
Yam, Kah Meng;
Zhang, Chun

Publication type:

Article

Structural features of the carbon-sulfur chemical bond: a semi-experimental perspective.

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1065, doi. 10.1139/cjc-2016-0282

By:

Penocchio, Emanuele;
Mendolicchio, Marco;
Tasinato, Nicola;
Barone, Vincenzo

Publication type:

Article

Announcement / Communiqué.

Published in:: Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. iii, doi. 10.1139/cjc-2016-0580
Publication type:: Article

Beryllium subphthalocyanines self-assembling properties.

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1015, doi. 10.1139/cjc-2016-0283

By:

Montero-Campillo, M. Merced;
Mó, Otilia;
Yáñez, Manuel

Publication type:

Article

Dioxygen binding to Fe-MOF-74: microscopic insights from periodic QM/MM calculations.

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1144, doi. 10.1139/cjc-2016-0284

By:

Moeljadi, Adhitya Mangala Putra;
Schmid, Rochus;
Hirao, Hajime

Publication type:

Article

Angle-dependent strong-field ionization of triple bonded systems calculated by time-dependent configuration interaction with an absorbing potential.

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 989, doi. 10.1139/cjc-2016-0185

By:

Liao, Qing;
Li, Wen;
Schlegel, H. Bernhard

Publication type:

Article

Bonding analysis of ylidone complexes EL2 (E = C-Pb) with phosphine and carbene ligands L.

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1006, doi. 10.1139/cjc-2016-0263

By:

Andrada, Diego M.;
Holzmann, Nicole;
Frenking, Gernot

Publication type:

Article

What causes the nonclassical structure of 2-norbornyl ion?

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1044, doi. 10.1139/cjc-2016-0242

By:

Patel, Ruchit A.;
East, Allan L.L.

Publication type:

Article

CASSCF-based explicit ligand field models clarify the ground state electronic structures of transition metal phthalocyanines (MPc; M = Mn, Fe, Co, Ni, Cu, Zn).

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1163, doi. 10.1139/cjc-2016-0264

By:

Wallace, Andrew J.;
Williamson, Bryce E.;
Crittenden, Deborah L.

Publication type:

Article

Insights from molecular dynamics on substrate binding and effects of active site mutations in Δ1-pyrroline-5-carboxylate dehydrogenase.

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1151, doi. 10.1139/cjc-2016-0286

By:

Ion, Bogdan F.;
Aboelnga, Mohamed M.;
Gauld, James W.

Publication type:

Article

Theoretical study on the mechanism of iridium-catalyzed γ-functionalization of primary alkyl C-H bonds.

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1028, doi. 10.1139/cjc-2016-0287

By:

Li, Zhe;
Xia, Miaoren;
Boyd, Russell J.

Publication type:

Article

A computational investigation into the catalytic activity of a diselenolene sulfite oxidase biomimetic complex.

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1127, doi. 10.1139/cjc-2016-0244

By:

Bushnell, Eric A.C.

Publication type:

Article

The role of substituents in the HERON reaction of anomeric amides.

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1169, doi. 10.1139/cjc-2016-0300

By:

Glover, Stephen A.;
Rosser, Adam A.

Publication type:

Article

The electron-pair density distribution of the 1,3Π u excited states of H2.

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 998, doi. 10.1139/cjc-2016-0203

By:

Mercero, J.M.;
Rodríguez-Mayorga, M.;
Matito, E.;
Lopez, X.;
Ugalde, J.M.

Publication type:

Article

Guanidine-catalyzed asymmetric Strecker reaction: modes of activation and origin of stereoselectivity.

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1099, doi. 10.1139/cjc-2016-0307

By:

Xue, Hansong;
Tan, Choon-Hong;
Wong, Ming Wah

Publication type:

Article

The INV24 test set: how well do quantum-chemical methods describe inversion and racemization barriers?

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1133, doi. 10.1139/cjc-2016-0290

By:

Goerigk, Lars;
Sharma, Rahul

Publication type:

Article

Using the centre-of-mass of localized electron pairs to quantify electronegativity.

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1077, doi. 10.1139/cjc-2016-0291

By:

Proud, Adam J.;
Pearson, Jason K.

Publication type:

Article

Design of heparin oligosaccharide based molecules for inhibition of Alzheimer amyloid beta (Aβ40) aggregation.

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1090, doi. 10.1139/cjc-2016-0292

By:

Paul, Thomas J.;
Kelly, Harvey;
Zuchniarz, Joshua;
Ahmed, Tahir;
Prabhakar, Rajeev

Publication type:

Article

Computational study of the threshold energy for the 1,2-interchange of X and R (X, R = halogens, pseudohalogens, and monovalent hydrocarbon groups) on CH2XCH2R.

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1038, doi. 10.1139/cjc-2016-0293

By:

Kim, Ju-Sung;
Brandt, Laura M.;
Heard, George L.;
Holmes, Bert E.

Publication type:

Article

Thermochemistry of icosahedral closo-dicarboranes: a composite ab initio quantum-chemical perspective.

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1082, doi. 10.1139/cjc-2016-0272

By:

Sarrami, Farzaneh;
Yu, Li-Juan;
Karton, Amir

Publication type:

Article

Characterization of high-performance organic dyes for dye-sensitized solar cell: a DFT/TDDFT study.

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1109, doi. 10.1139/cjc-2016-0294

By:

Lambert, Christopher;
Mao, Yu;
Zheng, Yanzhen;
Tao, Xia;
Hu, P.;
Huang, Meilan

Publication type:

Article

Effect of high pressure on the topography of potential energy surfaces.

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1057, doi. 10.1139/cjc-2016-0295

By:

Spooner, Jacob;
Smith, Brandon;
Weinberg, Noham

Publication type:

Article

Base sequence specificity of counterion binding to DNA: what can MD simulations tell us?

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1181, doi. 10.1139/cjc-2016-0296

By:

Atzori, Alessio;
Liggi, Sonia;
Laaksonen, Aatto;
Porcu, Massimiliano;
Lyubartsev, Alexander P.;
Saba, Giuseppe;
Mocci, Francesca

Publication type:

Article

Chemical repair of protein carbon-centred radicals: long-distance dynamic factors.

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1119, doi. 10.1139/cjc-2016-0230

By:

Castañeda-Arriaga, Romina;
Domínguez-Castro, Adrián;
Lee, JinGyu;
Alvarez-Idaboy, J. Raul;
Mora-Diez, Nelaine

Publication type:

Article

Works matching IS 00084042 AND DT 2016 AND VI 94 AND IP 12

Introduction / Introduction.

Interpretation of molecular device transport calculations.

van der Waals potential energy surfaces from the exchange-hole dipole moment dispersion model.

Spin-dependent electron transport through a Mn-phthalocyanine molecule - A steady-state density functional theory (SS-DFT) study.

Structural features of the carbon-sulfur chemical bond: a semi-experimental perspective.

Announcement / Communiqué.

Beryllium subphthalocyanines self-assembling properties.

Dioxygen binding to Fe-MOF-74: microscopic insights from periodic QM/MM calculations.

Angle-dependent strong-field ionization of triple bonded systems calculated by time-dependent configuration interaction with an absorbing potential.

Bonding analysis of ylidone complexes EL<sub>2</sub> (E = C-Pb) with phosphine and carbene ligands L.

What causes the nonclassical structure of 2-norbornyl ion?

CASSCF-based explicit ligand field models clarify the ground state electronic structures of transition metal phthalocyanines (MPc; M = Mn, Fe, Co, Ni, Cu, Zn).

Insights from molecular dynamics on substrate binding and effects of active site mutations in Δ<sup>1</sup>-pyrroline-5-carboxylate dehydrogenase.

Theoretical study on the mechanism of iridium-catalyzed γ-functionalization of primary alkyl C-H bonds.

A computational investigation into the catalytic activity of a diselenolene sulfite oxidase biomimetic complex.

The role of substituents in the HERON reaction of anomeric amides.

The electron-pair density distribution of the <sup>1,3</sup>Π<sub> u</sub> excited states of H<sub>2</sub>.

Guanidine-catalyzed asymmetric Strecker reaction: modes of activation and origin of stereoselectivity.

The INV24 test set: how well do quantum-chemical methods describe inversion and racemization barriers?

Using the centre-of-mass of localized electron pairs to quantify electronegativity.

Design of heparin oligosaccharide based molecules for inhibition of Alzheimer amyloid beta (Aβ<sub>40</sub>) aggregation.

Computational study of the threshold energy for the 1,2-interchange of X and R (X, R = halogens, pseudohalogens, and monovalent hydrocarbon groups) on CH<sub>2</sub>XCH<sub>2</sub>R.

Thermochemistry of icosahedral closo-dicarboranes: a composite ab initio quantum-chemical perspective.

Characterization of high-performance organic dyes for dye-sensitized solar cell: a DFT/TDDFT study.

Effect of high pressure on the topography of potential energy surfaces.

Base sequence specificity of counterion binding to DNA: what can MD simulations tell us?

Chemical repair of protein carbon-centred radicals: long-distance dynamic factors.