Works matching DE "AB initio quantum chemistry methods"

Results: 520

Diagnostics in computational organic chemistry.

Published in:

Foundations of Chemistry, 2016, v. 18, n. 3, p. 241, doi. 10.1007/s10698-016-9253-4

By:

Fisher, Grant

Publication type:

Article

Direct Imaging of Co-CUK-1 Framework with H2O Guests.

Published in:

2023

By:

Yang, Dong-Hwan;
Kim, Minjeong;
Ko, Jinyoung;
Park, Hyung Gyu;
Jung, Yousung;
Kim, Jonghwan;
Choi, Si-Young

Publication type:

Abstract

Formation of Metallic Ag on AgBr by Femtosecond Laser Irradiation.

Published in:

Physchem, 2022, v. 2, n. 2, p. 179, doi. 10.3390/physchem2020013

By:

Cabral, Luís;
Andrés, Juan;
Longo, Elson;
San-Miguel, Miguel A.;
da Silva, Edison Z.

Publication type:

Article

Ab Initio Molecular Dynamics Simulation of Tribochemical Reactions Involving Phosphorus Additives at Sliding Iron Interfaces.

Published in:

Lubricants (2075-4442), 2018, v. 6, n. 2, p. 31, doi. 10.3390/lubricants6020031

By:

Loehlé, Sophie;
Righi, Maria Clelia

Publication type:

Article

A multiscale simulation model for poly(ethylene oxide).

Published in:

Polymer Science -- Series A, 2014, v. 56, n. 6, p. 928, doi. 10.1134/S0965545X14060121

By:

Vao-Soongnern, Visit

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

How water molecules affect the catalytic activity of hydrolases - A XANES study of the local structures of peptide deformylase.

Published in:

Scientific Reports, 2014, p. 1, doi. 10.1038/srep07453

By:

Peixin Cui;
Yu Wang;
Wangsheng Chu;
Xiaoyun Guo;
Feifei Yang;
Meijuan Yu;
Haifeng Zhao;
Yuhui Dong;
Yaning Xie;
Weimin Gong;
Ziyu Wu

Publication type:

Article

Transparent half metallic g-C4N3 nanotubes: potential multifunctional applications for spintronics and optical devices.

Published in:

Scientific Reports, 2014, p. 1, doi. 10.1038/srep06059

By:

Tao Hu;
Hashmi, Arqum;
Jisang Hong

Publication type:

Article

Novel Hydrogen Hydrate Structures under Pressure.

Published in:

Scientific Reports, 2014, p. 1, doi. 10.1038/srep05606

By:

Guang-Rui Qian;
Lyakhov, Andriy O.;
Qiang Zhu;
Oganov, Artem R.;
Xiao Dong

Publication type:

Article

A New Carbon Allotrope with Six-Fold Helical Chains in all-sp2 Bonding Networks.

Published in:

Scientific Reports, 2014, p. 1, doi. 10.1038/srep04339

By:

Jian-Tao Wang;
Changfeng Chen;
Enge Wang;
Yoshiyuki Kawazoe

Publication type:

Article

An 'O rtho Effect' in Electrophilic Aromatic Nitrations: Theoretical Analysis and Experimental Validation.

Published in:

Journal of the Chinese Chemical Society, 2014, v. 61, n. 12, p. 1307, doi. 10.1002/jccs.201400092

By:

Li, Hui‐Jing;
Wu, Yan‐Chao;
Dai, Jian‐Hong;
Song, b Yan;
Cheng, Runjiao;
Qiao, Yuanyuan

Publication type:

Article

A shortcut to gradient-corrected magnon dispersion: exchange-only case.

Published in:

European Physical Journal B: Condensed Matter, 2018, v. 91, n. 8, p. 1, doi. 10.1140/epjb/e2018-90253-y

By:

Eich, Florian G.;
Pittalis, Stefano;
Vignale, Giovanni

Publication type:

Article

An ab-initio approach to describe coherent and non-coherent exciton dynamics.

Published in:

European Physical Journal B: Condensed Matter, 2018, v. 91, n. 8, p. 1, doi. 10.1140/epjb/e2018-90126-5

By:

Sangalli, Davide;
Perfetto, Enrico;
Stefanucci, Gianluca;
Marini, Andrea

Publication type:

Article

Qualitative assessment of ultra-fast non-Grotthuss proton dynamics in S excited state of liquid HO from ab initio time-dependent density functional theory.

Published in:

European Physical Journal B: Condensed Matter, 2017, v. 90, n. 11, p. 1, doi. 10.1140/epjb/e2017-80329-7

By:

Ziaei, Vafa;
Bredow, Thomas

Publication type:

Article

Ab initio study of new sp silicon and germanium allotropes predicted from the zeolite topologies.

Published in:

European Physical Journal B: Condensed Matter, 2017, v. 90, n. 8, p. 1, doi. 10.1140/epjb/e2017-80152-2

By:

Saleev, Vladimir;
Shipilova, Alexandra;
Proserpio, Davide;
Fadda, Giuseppe

Publication type:

Article

From carbon atom to graphene on Cu(111): an ab-initio study.

Published in:

European Physical Journal B: Condensed Matter, 2015, v. 88, n. 2, p. 1, doi. 10.1140/epjb/e2014-50587-0

By:

Chanier, Thomas;
Henrard, Luc

Publication type:

Article

Ab initio study on the mechanical and electronic properties of the TiNbN alloys.

Published in:

European Physical Journal B: Condensed Matter, 2015, v. 88, n. 2, p. 1, doi. 10.1140/epjb/e2014-50787-6

By:

Jiao, Zhao-Yong;
Tao, Peng-Fei

Publication type:

Article

Ab initio study on the adsorption of oxygen on Co(111) and its subsurface incorporation.

Published in:

European Physical Journal B: Condensed Matter, 2015, v. 88, n. 1, p. 1, doi. 10.1140/epjb/e2014-50292-0

By:

Ma, S.;
Jiao, Z.;
Wang, T.;
Dai, X.

Publication type:

Article

Electronic properties of double wall BN nanotube under hydrostatic pressure: an ab initio study.

Published in:

European Physical Journal B: Condensed Matter, 2015, v. 88, n. 1, p. 1, doi. 10.1140/epjb/e2014-50410-0

By:

Melo, Wesdney;
Pereira, Mauro;
Silva Filho, Humberto;
Guerini, Silvete

Publication type:

Article

Ab initio prediction of the structural, electronic, elastic and thermodynamic properties of the tetragonal ternary intermetallics XCuSi (X = Ca, Sr).

Published in:

European Physical Journal B: Condensed Matter, 2014, v. 87, n. 12, p. 1, doi. 10.1140/epjb/e2014-50526-1

By:

Reffas, Mounir;
Bouhemadou, Abdelmadjid;
Haddadi, Khelifa;
Bin-Omran, Saad;
Louail, Layachi

Publication type:

Article

Charge-Transfer Excitations: A Challenge for Time-Dependent Density Functional Theory That Has Been Met.

Published in:

Advanced Energy Materials, 2017, v. 7, n. 16, p. n/a, doi. 10.1002/aenm.201700440

By:

Kümmel, Stephan

Publication type:

Article

Discovering chemistry with an ab initio nanoreactor.

Published in:

Nature Chemistry, 2014, v. 6, n. 12, p. 1044, doi. 10.1038/nchem.2099

By:

Wang, Lee-Ping;
Titov, Alexey;
McGibbon, Robert;
Liu, Fang;
Pande, Vijay S.;
Martínez, Todd J.

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

First-principles study of the vacancy and layer defects in Ti3SiC2.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2020, v. 34, n. 20, p. N.PAG, doi. 10.1142/S0217979220501982

By:

Zhang, Jian-Rong;
Liu, Wei-Ming;
Ma, Li-Dong;
Yang, Qion;
Chen, Yan-Wei;
Yang, Yang-Yang;
Shu, Ya-Feng;
Tao, Ke-Wei;
Yang, Lei;
Duan, Wen-Shan

Publication type:

Article

An ab initio study on the effect of iron atom junction on transport characteristics of carbon-silicon mixed chain.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2018, v. 32, n. 9, p. -1, doi. 10.1142/S0217979218500984

By:

Hu, Wei;
Zhou, Qinghua;
Liu, Wenhua;
Liang, Yan;
Wang, Tao;
Wan, Haiqing

Publication type:

Article

Ab initio hybrid DFT calculations of BaTiO3 bulk and BaO-terminated (001) surface F-centers.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2017, v. 31, n. 31, p. -1, doi. 10.1142/S0217979217502514

By:

Sokolov, M.;
Eglitis, R. I.;
Piskunov, S.;
Zhukovskii, Yu. F.

Publication type:

Article

Physical properties of ternary silicide superconductors Li2XSi3 (X = Rh, Os): An ab initio study.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2017, v. 31, n. 20, p. -1, doi. 10.1142/S0217979217501351

By:

Alam, M. A.;
Zilani, M. A. K.;
Parvin, F.;
Hadi, M. A.

Publication type:

Article

The structural, elastic, electronic and optical properties of MgCu under pressure: A first-principles study.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2016, v. 30, n. 27, p. 1, doi. 10.1142/S021797921650199X

By:

Rahman, Md. Afjalur;
Rahaman, Md. Zahidur;
Rahman, Md. Atikur

Publication type:

Article

Perpendicular versus Coplanar Conformation of the SeCl2 Moiety in T-Shaped Selenyl Chloride Adducts - Propeller-Like Free Rotation in Solution.

Published in:

European Journal of Inorganic Chemistry, 2012, v. 2012, n. 33, p. 5456, doi. 10.1002/ejic.201201021

By:

Khrustalev, Victor N.;
Ismaylova, Sheyda R.;
Aysin, Rinat R.;
Matsulevich, Zhanna V.;
Osmanov, Vladimir K.;
Peregudov, Alexander S.;
Borisov, Alexander V.

Publication type:

Article

Fascinating Diazirinone: A Violet Gas.

Published in:

European Journal of Inorganic Chemistry, 2012, v. 2012, n. 21, p. 3403, doi. 10.1002/ejic.201200337

By:

Zeng, Xiaoqing;
Beckers, Helmut;
Willner, Helge;
Stanton, John F.

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

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

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

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

Cooperative and substitution effects in enhancing the strength of fluorine bonds by anion−π interactions.

Published in:

Canadian Journal of Chemistry, 2015, v. 93, n. 11, p. 1169, doi. 10.1139/cjc-2015-0154

By:

Esrafili, Mehdi D.;
Mohammadian-Sabet, Fariba;
Baneshi, Mohammad Mehdi

Publication type:

Article

Vibrational excitation influence on the H + BrO → HBr + O reaction: a quasi-classical trajectory investigation.

Published in:

Canadian Journal of Chemistry, 2015, v. 93, n. 6, p. 602, doi. 10.1139/cjc-2014-0496

By:

Zhang, Yingying;
Shi, Ying;
Xie, Tingxian;
Li, Zerui;
Hu, Zhan;
Jin, Mingxing

Publication type:

Article

Cooperative interaction between hydrogen bond and N···Y interactions (Y = H, Li, F, Cl, and Br): a comparative study.

Published in:

Canadian Journal of Chemistry, 2015, v. 93, n. 6, p. 626, doi. 10.1139/cjc-2014-0514

By:

Fallah Ebrahimi, Zahra;
Esrafili, Mehdi D.;
Vessally, Esmail

Publication type:

Article

Inducing chirality ex nihilo by an electric field.

Published in:

Canadian Journal of Chemistry, 2015, v. 93, n. 4, p. 459, doi. 10.1139/cjc-2014-0354

By:

Wolk, Joel L.;
Hoz, Shmaryahu

Publication type:

Article

On the strength and nature of intermolecular X···O interactions in CF2ClBr−O3 complexes (X = F, Cl, Br): an ab initio investigation.

Published in:

Canadian Journal of Chemistry, 2014, v. 92, n. 1, p. 33, doi. 10.1139/cjc-2013-0372

By:

Esrafili, Mehdi D.;
Solimannejad, Mohammad

Publication type:

Article

Theoretical investigation on the geometric, spectroscopic, nonlinear optical parameter, and frontier molecular orbital of 1,3-bis(4-methoxyphenyl)prop-2-en-1-one by DFT/ab initio calculations.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 12, p. 1225, doi. 10.1139/cjc-2013-0361

By:

Li, Xiao-Hong;
Zhang, Rui-Zhou;
Zhang, Xian-Zhou

Publication type:

Article

A quasi-classical trajectory study of the reagent initial rotation quantum state effect on the reaction He + T2+ → HeT+ + T using an improved ab initio potential energy surface.

Published in:

Canadian Journal of Chemistry, 2012, v. 90, n. 2, p. 230, doi. 10.1139/v11-149

By:

Zhao, Ningjiu;
Liu, Yufang

Publication type:

Article

A potential source of atmospheric sulfate from O2--induced SO2 oxidation by ozone.

Published in:

Atmospheric Chemistry & Physics, 2019, v. 19, n. 1, p. 649, doi. 10.5194/acp-19-649-2019

By:

Tsona, Narcisse Tchinda;
Du, Lin

Publication type:

Article

Professor Jan Vřešťál and His Contributions Towards the Implementing of Ab Initio Data into the CALPHAD Method and Extension of the Phase Diagram Calculations Down to 0 K.

Published in:

Journal of Phase Equilibria & Diffusion, 2019, v. 40, n. 1, p. 3, doi. 10.1007/s11669-018-0704-6

By:

Kroupa, A.;
Pavlů, J.;
Šob, M.

Publication type:

Article

Thermodynamic Assessments of the Ni-Cr-Ti System and Atomic Mobility of Its fcc Phase.

Published in:

Journal of Phase Equilibria & Diffusion, 2018, v. 39, n. 5, p. 597, doi. 10.1007/s11669-018-0650-3

By:

Huang, Jinwan;
Wang, Yang;
Wang, Jingjing;
Lu, Xiao-Gang;
Zhang, Lijun

Publication type:

Article

Thermodynamic Assessment of Zn-Fe-Nb Ternary System.

Published in:

Journal of Phase Equilibria & Diffusion, 2016, v. 37, n. 3, p. 293, doi. 10.1007/s11669-016-0457-z

By:

Long, Zhaohui;
Gong, Jin;
Ding, Jing;
Tang, Chihua;
Li, Zhi;
Yin, Fucheng

Publication type:

Article

Quaternary Al-Cu-Mg-Si Q Phase: Sample Preparation, Heat Capacity Measurement and First-Principles Calculations.

Published in:

Journal of Phase Equilibria & Diffusion, 2016, v. 37, n. 2, p. 119, doi. 10.1007/s11669-015-0426-y

By:

Löffler, Andrea;
Zendegani, Ali;
Gröbner, Joachim;
Hampl, Milan;
Schmid-Fetzer, Rainer;
Engelhardt, Hannes;
Rettenmayr, Markus;
Körmann, Fritz;
Hickel, Tilmann;
Neugebauer, Jörg

Publication type:

Article

Ab Initio Molecular Dynamics Investigation of Molten Fe–Si–O in Earth's Core.

Published in:

Geophysical Research Letters, 2019, v. 46, n. 12, p. 6397, doi. 10.1029/2019GL082722

By:

Huang, Dongyang;
Badro, James;
Brodholt, John;
Li, Yunguo

Publication type:

Article