Works matching DE "AB initio quantum chemistry methods"

Results: 518

Light-Induced Ambient Degradation of Few-Layer Black Phosphorus: Mechanism and Protection.

Published in:

Angewandte Chemie, 2016, v. 128, n. 38, p. 11609, doi. 10.1002/ange.201605168

By:

Zhou, Qionghua;
Chen, Qian;
Tong, Yilong;
Wang, Jinlan

Publication type:

Article

Redox-Active Corannulene Buckybowls in a Crystalline Hybrid Scaffold.

Published in:

Angewandte Chemie, 2016, v. 128, n. 6, p. 2235, doi. 10.1002/ange.201509557

By:

Fellows, W. Brett;
Rice, Allison M.;
Williams, Derek E.;
Dolgopolova, Ekaterina A.;
Vannucci, Aaron K.;
Pellechia, Perry J.;
Smith, Mark D.;
Krause, Jeanette A.;
Shustova, Natalia B.

Publication type:

Article

Influence of Guest Exchange on the Magnetization Dynamics of Dilanthanide Single-Molecule-Magnet Nodes within a Metal-Organic Framework.

Published in:

Angewandte Chemie, 2015, v. 127, n. 34, p. 9999, doi. 10.1002/ange.201503636

By:

Zhang, Xuejing;
Vieru, Veacheslav;
Feng, Xiaowen;
Liu, Jun ‐ Liang;
Zhang, Zhenjie;
Na, Bo;
Shi, Wei;
Wang, Bing ‐ Wu;
Powell, Annie K.;
Chibotaru, Liviu F.;
Gao, Song;
Cheng, Peng;
Long, Jeffrey R.

Publication type:

Article

An Accurate Molecular Structure of Phenyl, the Simplest Aryl Radical.

Published in:

Angewandte Chemie, 2015, v. 127, n. 6, p. 1828, doi. 10.1002/ange.201409896

By:

Martinez, Oscar;
Crabtree, Kyle N.;
Gottlieb, Carl A.;
Stanton, John F.;
McCarthy, Michael C.

Publication type:

Article

Anti-Electrostatic Hydrogen Bonds.

Published in:

Angewandte Chemie, 2014, v. 126, n. 42, p. 11396, doi. 10.1002/ange.201405812

By:

Weinhold, Frank;
Klein, Roger A.

Publication type:

Article

Expression of ZAT12 transcripts in transgenic tomato under various abiotic stresses and modeling of ZAT12 protein in silico.

Published in:

BioMetals, 2014, v. 27, n. 6, p. 1231, doi. 10.1007/s10534-014-9785-9

By:

Rai, Avinash;
Singh, Indra;
Singh, Major;
Shah, Kavita

Publication type:

Article

R2C: improving ab initio residue contact map prediction using dynamic fusion strategy and Gaussian noise filter.

Published in:

Bioinformatics, 2016, v. 32, n. 16, p. 2435, doi. 10.1093/bioinformatics/btw181

By:

Jing Yang;
Qi-Yu Jin;
Biao Zhang;
Hong-Bin Shen

Publication type:

Article

Accurate disulfide-bonding network predictions improve ab initio structure prediction of cysteine-rich proteins.

Published in:

Bioinformatics, 2015, v. 31, n. 23, p. 3773, doi. 10.1093/bioinformatics/btv459

By:

Jing Yang;
Bao-Ji He;
Jang, Richard;
Yang Zhang;
Hong-Bin Shen

Publication type:

Article

THEORETICAL STUDY OF THERMAL CURTIUS REARRANGEMENT MECHANISM FOR SOME ARYL- AS WELL AS HETARYLACYL AZIDES WITH PREDICTION OF THE FOLLOWING CYCLOTRIMERIZATION PROGRESS.

Published in:

Journal of Chemistry & Technologies, 2024, v. 32, n. 4, p. 895, doi. 10.15421/jchemtech.v32i4.310213

By:

Tokar, Andrey V.;
Chigvintseva, Olga P.

Publication type:

Article

QUANTUM-CHEMICAL UNDERSTANDING OF THE IR ABSORPTION CHARACTERISTICS FOR SOME STRUCTURAL FRAGMENTS OF LIGNIN MACROMOLECULES.

Published in:

Journal of Chemistry & Technologies, 2023, v. 31, n. 3, p. 443, doi. 10.15421/jchemtech.v31i3.286083

By:

Tokar, Andrey V.

Publication type:

Article

Hydrogen adsorption and storage in boron-substituted and nitrogen-substituted nano-carbon materials decorated with alkaline earth metals.

Published in:

International Journal of Energy Research, 2016, v. 40, n. 2, p. 230, doi. 10.1002/er.3457

By:

Lin, I ‐ Hsiang;
Tong, Yu ‐ Jhe;
Hsieh, Han ‐ Ju;
Huang, Hsien ‐ Wei;
Chen, Hsin ‐ Tsung

Publication type:

Article

Increasing the Atomic Packing Efficiency of Phase‐Change Memory Glass to Reduce the Density Change upon Crystallization.

Published in:

Advanced Electronic Materials, 2018, v. 4, n. 9, p. 1, doi. 10.1002/aelm.201800127

By:

Wu, Qianqian;
Xu, Meng;
Xu, Kailang;
Qian, Hang;
Tong, Hao;
Cheng, Xiaomin;
Wu, Liangcai;
Xu, Ming;
Miao, Xiangshui

Publication type:

Article

High‐Performance 2D p‐Type Transistors Based on GaSe Layers: An Ab Initio Study.

Published in:

Advanced Electronic Materials, 2017, v. 3, n. 2, p. 1, doi. 10.1002/aelm.201600399

By:

Kuc, Agnieszka;
Cusati, Teresa;
Dib, Elias;
Oliveira, Augusto F.;
Fortunelli, Alessandro;
Iannaccone, Giuseppe;
Heine, Thomas;
Fiori, Gianluca

Publication type:

Article

Calculation of Rates of 4p-4d Transitions in Ar II.

Published in:

Atoms (2218-2004), 2017, v. 5, n. 1, p. 8, doi. 10.3390/atoms5010008

By:

Hibbert, Alan

Publication type:

Article

Structural surface elements of diamond-core nanoparticles.

Published in:

Doklady Chemistry, 2016, v. 467, n. 1, p. 69, doi. 10.1134/S0012500816030071

By:

Vorontsov, A.;
Novakovskaya, Yu.

Publication type:

Article

Reactivity of Coinage Metal Hydrides for the Production of H2 Molecules.

Published in:

ChemistryOpen, 2021, v. 10, n. 8, p. 724, doi. 10.1002/open.202100108

By:

Iribarren, Iñigo;
Sánchez‐Sanz, Goar;
Elguero, José;
Alkorta, Ibon;
Trujillo, Cristina

Publication type:

Article

Novel Co-rich high entropy alloys with superior tensile properties.

Published in:

Materials Research Letters, 2019, v. 7, n. 2, p. 82, doi. 10.1080/21663831.2018.1553803

By:

Wei, Daixiu;
Li, Xiaoqing;
Heng, Weicheng;
Koizumi, Yuichiro;
He, Feng;
Choi, Won-Mi;
Lee, Byeong-Joo;
Kim, Hyoung Seop;
Kato, Hidemi;
Chiba, Akihiko

Publication type:

Article

Delayed damage accumulation by athermal suppression of defect production in concentrated solid solution alloys.

Published in:

Materials Research Letters, 2018, v. 6, n. 2, p. 136, doi. 10.1080/21663831.2017.1410863

By:

Velişa, G.;
Wendler, E.;
Zhao, S.;
Jin, K.;
Bei, H.;
Weber, W. J.;
Zhang, Y.

Publication type:

Article

Long-ranged interactions in bcc NbMoTaW high-entropy alloys.

Published in:

Materials Research Letters, 2017, v. 5, n. 1, p. 35, doi. 10.1080/21663831.2016.1198837

By:

Körmann, Fritz;
Ruban, Andrei V.;
Sluiter, Marcel H.F.

Publication type:

Article

First Principles Thermodynamics of Minerals at HP--HT Conditions: MgO as a Prototypical Material.

Published in:

Minerals (2075-163X), 2017, v. 7, n. 10, p. 183, doi. 10.3390/min7100183

By:

Belmonte, Donato

Publication type:

Article

The model of the fullerene C60 and its ions C60+, C60− pseudopotentials for molecular dynamics purposes.

Published in:

European Physical Journal D (EPJ D), 2018, v. 72, n. 11, p. 1, doi. 10.1140/epjd/e2018-90229-1

By:

Agapev, Kirill B.;
Vrubel, Ivan I.;
Polozkov, Roman G.;
Ivanov, Vadim K.

Publication type:

Article

Monte Carlo simulation of proton track structure in biological matter.

Published in:

European Physical Journal D (EPJ D), 2017, v. 71, n. 5, p. 1, doi. 10.1140/epjd/e2017-70709-6

By:

Quinto, Michele;
Monti, Juan;
Weck, Philippe;
Fojón, Omar;
Hanssen, Jocelyn;
Rivarola, Roberto;
Senot, Philippe;
Champion, Christophe

Publication type:

Article

Electron impact excitation of 5p states of rubidium at 20 eV incident energy.

Published in:

European Physical Journal D (EPJ D), 2014, v. 68, n. 6, p. 1, doi. 10.1140/epjd/e2014-40689-2

By:

Chin, Jia;
Ratnavelu, Kuru;
Zhou, Yajun

Publication type:

Article

Accurate ab initio-based DMBE potential energy surface for HLi(X A′) via scaling of the external correlation.

Published in:

European Physical Journal D (EPJ D), 2014, v. 68, n. 1, p. 1, doi. 10.1140/epjd/e2013-40440-7

By:

Song, Yu-Zhi;
Li, Yong-Qing;
Gao, Shou-Bao;
Meng, Qing-Tian

Publication type:

Article

Structural, electronic, vibrational, and elastic properties of SWCNTs doped with B and N: an ab initio study.

Published in:

European Physical Journal D (EPJ D), 2013, v. 67, n. 8, p. 1, doi. 10.1140/epjd/e2013-40196-0

By:

Espejel-Morales, Raúl;
López-Moreno, Sinhué;
Calles, Alipio;
Morán-López, Jose

Publication type:

Article

Noble gas-coinage metal interactions of (AuRn) (n = 1-3) series: ab initio calculations.

Published in:

European Physical Journal D (EPJ D), 2013, v. 67, n. 8, p. 1, doi. 10.1140/epjd/e2013-40033-6

By:

Li, Xinying;
Zhang, Dawei

Publication type:

Article

Ab initio prediction of a new allotrope of two-dimensional silicon.

Published in:

Physica Status Solidi - Rapid Research Letters, 2017, v. 11, n. 3, p. n/a, doi. 10.1002/pssr.201600422

By:

Tang, Jiang;
Li, Jin;
He, Chaoyu;
Zhang, Chunxiao;
Ouyang, Tao;
Tang, Chao;
Xiao, Huaping;
Zhong, Jianxin

Publication type:

Article

Recent and forthcoming publications in pss: Phys. Status Solidi RRL 4/2015.

Published in:: Physica Status Solidi - Rapid Research Letters, 2015, v. 9, n. 4, p. 214, doi. 10.1002/pssr.201570624
Publication type:: Article

THERMOCHEMICAL INVESTIGATIONS AND VIBRATIONAL SPECTROSCOPIC STUDIES OF1, 4-BENZODIAZEPINES USING AB INITIO AND DFT METHODS.

Published in:

Annals of the Faculty of Engineering Hunedoara - International Journal of Engineering, 2012, v. 10, n. 3, p. 399

By:

MUTHU, S.;
PRASATH, M.

Publication type:

Article

DFT Study of a Novel Organic Film: The Structural versus Magnetic Effects.

Published in:

Advances in Physical Chemistry, 2015, p. 1, doi. 10.1155/2015/597584

By:

Simonetti, S.;
Juan, A.;
Brizuela, G.;
Ulacco, S.

Publication type:

Article

High pressure equation of state for molten CaCO from first principles simulations.

Published in:

Chinese Journal of Geochemistry, 2015, v. 34, n. 1, p. 13, doi. 10.1007/s11631-015-0036-8

By:

Zhang, Zhigang;
Liu, Zairong

Publication type:

Article

Exchange interactions and magnetocaloric effects of the Heusler alloys Ni-Mn-In-R (R = Fe, Co).

Published in:

Modern Physics Letters B, 2018, v. 32, n. 14, p. -1, doi. 10.1142/S0217984918501464

By:

Li, Yan-Ru;
Su, Hui-Ling;
Sun, Ji-Bing;
Li, Ying

Publication type:

Article

The first principle study of electronic and optical properties in rhombohedral BiAlO3.

Published in:

Modern Physics Letters B, 2016, v. 30, n. 3, p. -1, doi. 10.1142/S0217984916500068

By:

Tse, Geoffrey;
Yu, Dapeng

Publication type:

Article

Elastic and phonon instabilities in simple-cubic heavier alkali metals , and under hydrostatic pressure studied using ab initio calculations.

Published in:

Modern Physics Letters B, 2014, v. 28, n. 19, p. -1, doi. 10.1142/S0217984914501589

By:

Zhao, Hui;
Song, Xiao-Sheng

Publication type:

Article

AB INITIO INVESTIGATIONS OF THE MAGNETISM IN DILUTED MAGNETIC SEMICONDUCTOR -DOPED.

Published in:

Modern Physics Letters B, 2014, v. 28, n. 4, p. -1, doi. 10.1142/S0217984914500316

By:

CHENG, JIE;
ZHOU, JING;
XU, WEI;
DONG, PENG

Publication type:

Article

Effects of Angular Deformation on the Energetics of the SN2 Reaction.

Published in:

European Journal of Organic Chemistry, 2016, v. 2016, n. 23, p. 3964, doi. 10.1002/ejoc.201600712

By:

Paul N. Nziko, Vincent;
Scheiner, Steve

Publication type:

Article

Half Metallic Ferromagnetic Character in ZnXP2 (X = Ge, Si) Chalcopyrites Doped with Mn.

Published in:

Journal of Superconductivity & Novel Magnetism, 2019, v. 32, n. 5, p. 1333, doi. 10.1007/s10948-018-4820-7

By:

Taychour, B.;
Zriouel, S.;
Drissi, L. B.

Publication type:

Article

Magnetic Properties and Electronic Structure of Co/Zr Multilayers.

Published in:

Journal of Superconductivity & Novel Magnetism, 2019, v. 32, n. 3, p. 751, doi. 10.1007/s10948-018-4770-0

By:

Charkaoui, A.;
Moubah, R.;
Bouhbou, M.;
Hassini, A.;
Lassri, H.;
Saadi, A.;
Lassri, M.;
Bakkari, K.;
Mliki, N.

Publication type:

Article

Ab Initio Investigation of Structural Stability and Electronic and Magnetic Properties of the Half-Heusler Alloys: MTiSb (M = Fe, Co, and Ni).

Published in:

Journal of Superconductivity & Novel Magnetism, 2018, v. 31, n. 9, p. 2991, doi. 10.1007/s10948-018-4568-0

By:

Mokhtari, M.;
Dahmane, F.;
Zekri, L.;
Benalia, S.;
Zekri, N.

Publication type:

Article

First-Principles Investigation of Magnetic Properties and Faraday Rotation of Co Doping CdTe.

Published in:

Journal of Superconductivity & Novel Magnetism, 2018, v. 31, n. 8, p. 2661, doi. 10.1007/s10948-017-4519-1

By:

Raiss, A. Ait;
Sbai, Y.;
Bahmad, L.;
Benyoussef, A.

Publication type:

Article

Search for New Half-Metallic Ferromagnets in Quaternary Diamond-Like Compounds I-II2-III-VI4 and I2-II-IV-VI4 (I = Cu; II = Mn, Fe, Co; III = In; IV = Ge, Sn; VI = S, Se, Te).

Published in:

Journal of Superconductivity & Novel Magnetism, 2018, v. 31, n. 6, p. 1941, doi. 10.1007/s10948-017-4438-1

By:

Berri, Saadi

Publication type:

Article

Effect of Strain on Magnetic Coupling in Ga-Doped WS2 Monolayer: Ab Initio Study.

Published in:

Journal of Superconductivity & Novel Magnetism, 2018, v. 31, n. 6, p. 1801, doi. 10.1007/s10948-017-4402-0

By:

Luo, M.;
Shen, Y. H.

Publication type:

Article

Electronic Properties and Magnetocaloric Effect of GdNi4Si: Ab Initio Calculations, Mean Field Approximation, and Monte Carlo Simulation.

Published in:

Journal of Superconductivity & Novel Magnetism, 2018, v. 31, n. 6, p. 1819, doi. 10.1007/s10948-017-4394-9

By:

Lamouri, Rachida;
Salmani, El Mehdi;
Dehmani, Mustapha;
Ez-Zahraouy, Hamid;
Benyoussef, Abdelilah

Publication type:

Article

First-Principles Study of Pressure Dependence of Optical Spectra of MnS.

Published in:

Journal of Superconductivity & Novel Magnetism, 2018, v. 31, n. 5, p. 1643, doi. 10.1007/s10948-017-4377-x

By:

Khaldi, Abdelghani;
Bouarissa, Nadir;
Tabourot, Laurent

Publication type:

Article

Ab Initio Investigation on Electronic, Magnetic, Mechanical, and Thermodynamic Properties of AMO3 (A = Eu, M = Ga, In) Perovskites.

Published in:

Journal of Superconductivity & Novel Magnetism, 2018, v. 31, n. 5, p. 1549, doi. 10.1007/s10948-017-4365-1

By:

Dar, Sajad Ahmad;
Srivastava, Vipul;
Sakalle, Umesh Kumar;
Khandy, Shakeel Ahmad

Publication type:

Article

Electronic and Magnetic Properties of Ru2FeSi1−<italic>x</italic>Ge<italic>x</italic> Alloys in B2 Structure: a First-Principle Study.

Published in:

Journal of Superconductivity & Novel Magnetism, 2018, v. 31, n. 4, p. 1155, doi. 10.1007/s10948-017-4291-2

By:

Belhachi, S.

Publication type:

Article

First-Principle Study of Half-Metallic Ferrimagnet Behavior in Titanium-Based Heusler Alloys Ti2FeZ (Z = Al, Ga, and In).

Published in:

Journal of Superconductivity & Novel Magnetism, 2018, v. 31, n. 4, p. 1059, doi. 10.1007/s10948-017-4286-z

By:

Drief, M.;
Guermit, Y.;
Benkhettou, N.;
Rached, D.;
Rached, H.;
Lantri, T.

Publication type:

Article

Theoretical Study of Doped and Co-doped Gallium Nitride with (Cr, Ni): an LDA-SIC and Monte Carlo Study.

Published in:

Journal of Superconductivity & Novel Magnetism, 2018, v. 31, n. 4, p. 1139, doi. 10.1007/s10948-017-4287-y

By:

Salmani, E.;
Laghrissi, A.;
Lamouri, R.;
Dehmani, M.;
Ez-Zahraouy, H.;
Rouchdi, M.;
Hassanain, N.;
Mzerd, A.;
Benyoussef, A.

Publication type:

Article

Ab Initio and Monte Carlo Approaches for the Magnetocaloric Effect in BaMnO3 Oxide Perovskite.

Published in:

Journal of Superconductivity & Novel Magnetism, 2018, v. 31, n. 4, p. 1083, doi. 10.1007/s10948-017-4258-3

By:

Masrour, R.;
Jabar, A.;
Hlil, E. K.;
Hamedoun, M.;
Benyoussef, A.;
Hourmatallah, A.;
Rezzouk, A.;
Benzakour, N.;
Bouslykhane, K.

Publication type:

Article

New Quaternary Half-Metallic Materials of the <italic>Z</italic><bold>t</bold> − 28 Rule in LiMgPdSn-Type Heusler Alloys.

Published in:

Journal of Superconductivity & Novel Magnetism, 2018, v. 31, n. 4, p. 1067, doi. 10.1007/s10948-017-4280-5

By:

Jia, L. Y.;
Zhao, R. B.;
Pan, H.;
Shen, J. L.;
Yuan, L. Y.;
Li, G. K.;
Ma, L.;
Zhen, C. M.;
Hou, D. L.;
Xu, J. L.

Publication type:

Article