Works matching IS 00207608 AND DT 2018 AND VI 118 AND IP 15

Results: 22

Cover Image, Volume 118, Issue 14.

Published in:: International Journal of Quantum Chemistry, 2018, v. 118, n. 15, p. 1, doi. 10.1002/qua.25702
Publication type:: Article

Quantum information‐theoretic measures for the static screened Coulomb potential.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 15, p. 1, doi. 10.1002/qua.25620

By:

Isonguyo, Cecilia N.;
Oyewumi, Kayode J.;
Oyun, Opeyemi S.

Publication type:

Article

Mechanisms of phosphine‐catalyzed [4 + 3] annulation of allenoates with C, N‐cyclic azomethine imines: A DFT investigation.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 15, p. 1, doi. 10.1002/qua.25626

By:

Xu, Hao;
Zhu, Yanyan;
Guo, Peng;
Liu, Chunmei;
Shan, Jiankai;
Tang, Mingsheng

Publication type:

Article

Highly accurate equilibrium structure of the C2h symmetric N1‐to‐O2 hydrogen‐bonded uracil‐dimer.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 15, p. 1, doi. 10.1002/qua.25624

By:

Kruse, Holger;
Šponer, Jiří

Publication type:

Article

Organolithium complex as a gas sensing material for oxides from ab initio calculations and molecular dynamics simulations.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 15, p. 1, doi. 10.1002/qua.25623

By:

Ingale, Nilesh;
Konda, Ravinder;
Chaudhari, Ajay

Publication type:

Article

Halogen in materials design: Fluoroammonium lead triiodide (FNH3PbI3) perovskite as a newly discovered dynamical bandgap semiconductor in 3D.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 15, p. 1, doi. 10.1002/qua.25621

By:

Varadwaj, Arpita;
Varadwaj, Pradeep R.;
Yamashita, Koichi

Publication type:

Article

Influence of the protein and DFT method on the broken‐symmetry and spin states in nitrogenase.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 15, p. 1, doi. 10.1002/qua.25627

By:

Cao, Lili;
Ryde, Ulf

Publication type:

Article

Investigation on the electronic structures and nonlinear optical properties of alkali metal atom doped all‐cis 1,2,3,4,5,6‐hexafluorocyclohexane.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 15, p. 1, doi. 10.1002/qua.25619

By:

Hou, Na;
Wu, Yuan‐Yuan;
Wang, Bing‐Qiang;
Wu, Hai‐Shun

Publication type:

Article

Three‐body molecular states of the system in the Born–Oppenheimer approximation.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 15, p. 1, doi. 10.1002/qua.25611

By:

Randazzo, Juan M.;
Aguilar‐Navarro, Antonio

Publication type:

Article

ONIOM and FMO‐EDA study of metabotropic glutamate receptor 1: Quantum insights into the allosteric binding site.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 15, p. 1, doi. 10.1002/qua.25617

By:

Śliwa, Paweł;
Kurczab, Rafał;
Bojarski, Andrzej J.

Publication type:

Article

Controlling the spin state of diphenylcarbene via halogen bonding: A theoretical study.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 15, p. 1, doi. 10.1002/qua.25616

By:

Ge, Yang;
Lu, Yunxiang;
Xu, Zhijian;
Liu, Honglai

Publication type:

Article

Conformational study of C24 cyclic polyyne clusters.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 15, p. 1, doi. 10.1002/qua.25614

By:

Jäntschi, Lorentz;
Bolboacă, Sorana D.

Publication type:

Article

ERRATUM: Fine structure in the hydrogen atom boxed in a spherical impenetrable cavity.

Published in:

2018

By:

Rojas, R. A.;
Aquino, N.;
Flores‐Riveros, A.

Publication type:

Correction Notice

Accurate description of excited state intramolecular proton transfer that involves zwitterionic state using optimally tuned range‐separated time‐dependent density functional theory.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 15, p. 1, doi. 10.1002/qua.25618

By:

Zhou, Panwang;
Zhao, Li

Publication type:

Article

A model of atoms in molecules based on potential acting on one electron in a molecule: I. Partition and atomic charges obtained from ab initio calculations.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 15, p. 1, doi. 10.1002/qua.25610

By:

Zhao, Dong‐Xia;
Zhao, Jian;
Zhu, Zun‐Wei;
Zhang, Chao;
Yang, Zhong‐Zhi

Publication type:

Article

Toward a universal quantum QSPR operator.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 15, p. 1, doi. 10.1002/qua.25602

By:

Carbó‐Dorca, Ramon

Publication type:

Article

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2018, v. 118, n. 15, p. 1, doi. 10.1002/qua.25477
Publication type:: Article

The ability of Ex2Box4+ to interact with guests containing π‐electron‐rich and π‐electron‐poor moieties.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 15, p. 1, doi. 10.1002/qua.25607

By:

Nagurniak, Glaucio R.;
Caramori, Giovanni F.;
Muñoz‐Castro, Alvaro;
Parreira, Renato L. T.;
da Silva, Éder H.

Publication type:

Article

Binding maps for the study and prediction of bimetallic catalyst surface reactions: The case of methanol oxidation.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 15, p. 1, doi. 10.1002/qua.25606

By:

Gormley, Eoghan L.;
Berger, Robert F.

Publication type:

Article

Predicting the primary fragments in mass spectrometry using ab initio Roby–Gould bond indices.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 15, p. 1, doi. 10.1002/qua.25603

By:

Alhameedi, Khidhir;
Bohman, Björn;
Karton, Amir;
Jayatilaka, Dylan

Publication type:

Article

Silicon buckyballs versus prismanes: Influence of spatial confinement on the structural properties and optical spectra of the Si18H12 and Si19H12 clusters.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 15, p. 1, doi. 10.1002/qua.25609

By:

Gordeychuk, Mark V.;
Katin, Konstantin P.;
Grishakov, Konstantin S.;
Maslov, Mikhail M.

Publication type:

Article

NMR spin–spin coupling constants in hydrogen‐bonded glycine clusters.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 15, p. 1, doi. 10.1002/qua.25608

By:

Chaudhuri, Puspitapallab;
Canuto, Sylvio;
Provasi, Patricio F.

Publication type:

Article

Works matching IS 00207608 AND DT 2018 AND VI 118 AND IP 15

Cover Image, Volume 118, Issue 14.

Quantum information‐theoretic measures for the static screened Coulomb potential.

Mechanisms of phosphine‐catalyzed [4 + 3] annulation of allenoates with C, N‐cyclic azomethine imines: A DFT investigation.

Highly accurate equilibrium structure of the C2h symmetric N1‐to‐O2 hydrogen‐bonded uracil‐dimer.

Organolithium complex as a gas sensing material for oxides from ab initio calculations and molecular dynamics simulations.

Halogen in materials design: Fluoroammonium lead triiodide (FNH<sub>3</sub>PbI<sub>3</sub>) perovskite as a newly discovered dynamical bandgap semiconductor in 3D.

Influence of the protein and DFT method on the broken‐symmetry and spin states in nitrogenase.

Investigation on the electronic structures and nonlinear optical properties of alkali metal atom doped all‐cis 1,2,3,4,5,6‐hexafluorocyclohexane.

Three‐body molecular states of the system in the Born–Oppenheimer approximation.

ONIOM and FMO‐EDA study of metabotropic glutamate receptor 1: Quantum insights into the allosteric binding site.

Controlling the spin state of diphenylcarbene via halogen bonding: A theoretical study.

Conformational study of C<sub>24</sub> cyclic polyyne clusters.

ERRATUM: Fine structure in the hydrogen atom boxed in a spherical impenetrable cavity.

Accurate description of excited state intramolecular proton transfer that involves zwitterionic state using optimally tuned range‐separated time‐dependent density functional theory.

A model of atoms in molecules based on potential acting on one electron in a molecule: I. Partition and atomic charges obtained from ab initio calculations.

Toward a universal quantum QSPR operator.

Issue Information.

The ability of Ex<sup>2</sup>Box<sup>4+</sup> to interact with guests containing π‐electron‐rich and π‐electron‐poor moieties.

Binding maps for the study and prediction of bimetallic catalyst surface reactions: The case of methanol oxidation.

Predicting the primary fragments in mass spectrometry using ab initio Roby–Gould bond indices.

Silicon buckyballs versus prismanes: Influence of spatial confinement on the structural properties and optical spectra of the Si<sub>18</sub>H<sub>12</sub> and Si<sub>19</sub>H<sub>12</sub> clusters.

NMR spin–spin coupling constants in hydrogen‐bonded glycine clusters.