Works matching DE "ATOMIC orbitals"

Results: 930

Insights into the Effects of Co-doping on the Electronic Properties of Armchair Graphene Nanoribbon-based NO2 Gas Sensors.

Published in:

Journal of Electronic Materials, 2025, v. 54, n. 1, p. 300, doi. 10.1007/s11664-024-11539-2

By:

Solanki, Kamal;
Kesharwani, Prachi;
Majumder, Manoj Kumar

Publication type:

Article

The s‐p Nonhybrid Nature Causes Adaptive Superatomic States of Bismuth Clusters.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 51, p. 1, doi. 10.1002/chem.202300167

By:

Geng, Lijun;
Du, Qiuying;
Li, Mengxu;
Yin, Baoqi;
Luo, Zhixun;
Zhao, Jijun

Publication type:

Article

An Anionic Amido‐Substituted Seven‐Vertex Siliconoid Cluster.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 45, p. 1, doi. 10.1002/chem.202201473

By:

Keuter, Jan;
Dimitrova, Maria;
Janka, Oliver;
Hepp, Alexander;
Berger, Raphael J. F.;
Lips, Felicitas

Publication type:

Article

How the Chalcogen Atom Size Dictates the Hydrogen‐Bond Donor Capability of Carboxamides, Thioamides, and Selenoamides.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 31, p. 1, doi. 10.1002/chem.202200755

By:

Nieuwland, Celine;
Fonseca Guerra, Célia

Publication type:

Article

Quantitative Assessment of Ligand Substituent Effects on σ‐ and π‐Contributions to Fe−N Bonds in Spin Crossover FeII Complexes.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 22, p. 1, doi. 10.1002/chem.202104314

By:

Bondì, Luca;
Garden, Anna L.;
Totti, Federico;
Jerabek, Paul;
Brooker, Sally

Publication type:

Article

Planar Tetracoordinate Silicon in Organic Molecules As Carbenoid‐Type Amphoteric Centers: A Computational Study.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 4, p. 1402, doi. 10.1002/chem.202004298

By:

Zhang, Yuwei;
Zhang, Caiyun;
Mo, Yirong;
Cao, Zexing

Publication type:

Article

Understanding the Uniqueness of 2p Elements in Periodic Tables.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 67, p. 15558, doi. 10.1002/chem.202003920

By:

Wang, Zhen‐Ling;
Hu, Han‐Shi;
Szentpály, László;
Stoll, Hermann;
Fritzsche, Stephan;
Pyykkö, Pekka;
Schwarz, W. H. Eugen;
Li, Jun

Publication type:

Article

Filling a Gap: The Coordinatively Saturated Group 4 Carbonyl Complexes TM(CO)8 (TM=Zr, Hf) and Ti(CO)7.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 46, p. 10487, doi. 10.1002/chem.201905552

By:

Deng, Guohai;
Lei, Shujun;
Pan, Sudip;
Jin, Jiaye;
Wang, Guanjun;
Zhao, Lili;
Zhou, Mingfei;
Frenking, Gernot

Publication type:

Article

Synthesis of Triangular Tripalladium Cations as Noble-Metal Analogues of the Cyclopropenyl Cation.

Published in:

Angewandte Chemie, 2014, v. 126, n. 7, p. 2018, doi. 10.1002/ange.201310204

By:

Blanchard, Sébastien;
Fensterbank, Louis;
Gontard, Geoffrey;
Lacôte, Emmanuel;
Maestri, Giovanni;
Malacria, Max

Publication type:

Article

Non-equilibrium Green’s function method for modeling quantum electron transport in nano-scale devices with anisotropic multiband structure.

Published in:

Journal of Materials Science: Materials in Electronics, 2008, v. 19, n. 2, p. 107, doi. 10.1007/s10854-007-9336-z

By:

Fitriawan, Helmy;
Ogawa, Matsuto;
Souma, Satofumi;
Miyoshi, Tanroku

Publication type:

Article

On the Evolution of Comets.

Published in:

Space Science Reviews, 2015, v. 197, n. 1-4, p. 271, doi. 10.1007/s11214-015-0148-9

By:

Guilbert-Lepoutre, A.;
Besse, S.;
Mousis, O.;
Ali-Dib, M.;
Höfner, S.;
Koschny, D.;
Hager, P.

Publication type:

Article

Electronic structure of gold nanoparticles.

Published in:

Inorganic Materials, 2012, v. 48, n. 11, p. 1075, doi. 10.1134/S0020168512110180

By:

Yarzhemsky, V.;
Murav'ev, E.;
Kazaryan, M.;
Dyakov, Yu.

Publication type:

Article

Effect of paired states in the electronic spectrum of transition metals on hydrogen absorption.

Published in:

Inorganic Materials, 2011, v. 47, n. 12, p. 1334, doi. 10.1134/S002016851112003X

By:

Dergachev, Yu.

Publication type:

Article

Synthesis of "walnut‐like" BiOCl/Br solid solution photocatalyst by electrostatic self‐assembly method.

Published in:

International Journal of Energy Research, 2020, v. 44, n. 3, p. 2226, doi. 10.1002/er.5084

By:

Gao, Yanhua;
Yang, Wei;
Shan, Xinyao;
Chen, Ying

Publication type:

Article

Crystallography of Mendeleev’s Periodic Table.

Published in:

Crystallography Reports, 2005, v. 50, n. 6, p. 893, doi. 10.1134/1.2132392

By:

Galiulin, R. V.;
Imangazieva, K. B.

Publication type:

Article

Combining Multiconfiguration and Perturbation Methods: Perturbative Estimates of Core-Core Electron Correlation Contributions to Excitation Energies in Mg-Like Iron.

Published in:

Atoms (2218-2004), 2017, v. 5, n. 1, p. 3, doi. 10.3390/atoms5010003

By:

Gustafsson, Stefan;
Jönsson, Per;
Fischer, Charlotte Froese;
Grant, Ian

Publication type:

Article

Discovery of Isograndidentatin D, a Novel Phenolic Glycoside, and Anti- Helicobacter pylori Phenolics from Salix koreensis Twigs.

Published in:

Plants (2223-7747), 2024, v. 13, n. 24, p. 3603, doi. 10.3390/plants13243603

By:

Jang, Yoon Seo;
Kang, Dong-Min;
Ko, Yoon-Joo;
Ra, Moon-Jin;
Jung, Sang-Mi;
Ahn, Mi-Jeong;
Lee, Seulah;
Kim, Ki Hyun

Publication type:

Article

A Decisive Role of Si and Ge Energy Levels in the Process of Pore Formation during Electrochemical Etching in Hydrofluoric Acid Solutions.

Published in:

Doklady Chemistry, 2020, v. 495, n. 1, p. 178, doi. 10.1134/S001250082011004X

By:

Khort, A. M.;
Yakovenko, A. G.;
Dementeva, A. A.;
Syrov, Yu. V.;
Sigov, A. S.

Publication type:

Article

Structure of endohedral clusters AuM.

Published in:

Doklady Chemistry, 2015, v. 462, n. 1, p. 115, doi. 10.1134/S0012500815050031

By:

Yarzhemsky, V.;
Izotov, A.;
Kazaryan, M.;
D'yakov, Yu.

Publication type:

Article

Geometric Deep Learning for Design of Catalysts and Molecules.

Published in:

Doklady Mathematics, 2022, v. 106, p. S63, doi. 10.1134/S1064562422060151

By:

Lukin, R. Yu.;
Grigoriev, R. A.

Publication type:

Article

Bonding, Aromaticity and Isomerization of Furfuraldehyde through Off‐Nucleus Isotropic Magnetic Shielding.

Published in:: ChemistryOpen, 2021, v. 10, n. 10, p. 976, doi. 10.1002/open.202100202
Publication type:: Article

Potential curve for a Helium dimer confined by prolate spheroidal boxes.

Published in:

European Physical Journal D (EPJ D), 2021, v. 75, n. 9, p. 1, doi. 10.1140/epjd/s10053-021-00260-y

By:

Batael, Hugo de Oliveira;
Drigo Filho, Elso

Publication type:

Article

A quantum chemical study of endometallofullerenes: Gd@C70, Gd@C82, Gd@C84, and Gd@C90.

Published in:

European Physical Journal D (EPJ D), 2020, v. 74, n. 6, p. 1, doi. 10.1140/epjd/e2020-10109-5

By:

Zakharova, Anna V.;
Bedrina, Marina E.

Publication type:

Article

Theoretical analysis of the binding of a positron and pair-annihilation in fluorinated benzene molecules.

Published in:

European Physical Journal D (EPJ D), 2020, v. 74, n. 5, p. 1, doi. 10.1140/epjd/e2020-100538-3

By:

Ono, Kuniaki;
Oyamada, Takayuki;
Kita, Yukiumi;
Tachikawa, Masanori

Publication type:

Article

Proton impact on ground and excited states of atomic hydrogen.

Published in:

European Physical Journal D (EPJ D), 2019, v. 73, n. 11, p. 1, doi. 10.1140/epjd/e2019-100380-x

By:

Leung, Anthony C. K.;
Kirchner, Tom

Publication type:

Article

Electron capture, excitation and ionization in H+–Be+ collisions.

Published in:

European Physical Journal D (EPJ D), 2019, v. 73, n. 9, p. N.PAG, doi. 10.1140/epjd/e2019-100145-1

By:

Liu, Ling;
Liu, Chunhua;
Wang, Jianguo;
Janev, Ratko

Publication type:

Article

Double ionization of water molecules by proton impact: the role of the direct ionization mechanism.

Published in:

European Physical Journal D (EPJ D), 2018, v. 72, n. 6, p. 1, doi. 10.1140/epjd/e2018-80307-9

By:

Oubaziz, Dahbia;
Boulifa, Rachida;
Aitelhadjali, Zakia;
Champion, Christophe

Publication type:

Article

Low energy electron-impact study of AlO using the R-matrix method.

Published in:

European Physical Journal D (EPJ D), 2017, v. 71, n. 11, p. 1, doi. 10.1140/epjd/e2017-80183-9

By:

Kaur, Savinder;
Baluja, Kasturi;
Bassi, Monika

Publication type:

Article

Quantum correlations in one-dimensional Wigner molecules.

Published in:

European Physical Journal D (EPJ D), 2017, v. 71, n. 11, p. 1, doi. 10.1140/epjd/e2017-80395-y

By:

Kościk, Przemysław

Publication type:

Article

The role of d-orbital polarization on rhodium cluster collisions.

Published in:

European Physical Journal D (EPJ D), 2011, v. 64, n. 1, p. 45, doi. 10.1140/epjd/e2011-20052-1

By:

Muñoz, F.;
Rogan, J.;
García, G.;
Valdivia, J.A.;
Ramírez, R.;
Kiwi, M.

Publication type:

Article

Frontier orbitals analysis and density-functional energetics for metal-substituted fullerene C58Fe2.

Published in:

European Physical Journal D (EPJ D), 2007, v. 43, n. 1-3, p. 125, doi. 10.1140/epjd/e2007-00054-4

By:

Tang, C.;
Deng, K.;
Tan, W.;
Yuan, Y.;
Liu, Y.;
Yang, J.;
Wang, X.

Publication type:

Article

An investigation of the outer valance orbital electron density distribution of ethylene by electron momentum spectroscopy at 800 eV.

Published in:

European Physical Journal D (EPJ D), 2005, v. 33, n. 3, p. 387, doi. 10.1140/epjd/e2005-00061-5

By:

Li, G. Q.;
Deng, J. K.;
Huang, J. D.;
Wang, X. D.;
Zheng, Y.

Publication type:

Article

A cluster study of aluminum adsorption on Ga-rich GaAs(100)(2 × 1) and β (4 × 2) surfaces.

Published in:

European Physical Journal D (EPJ D), 2005, v. 33, n. 3, p. 413, doi. 10.1140/epjd/e2005-00076-x

By:

Mayo, M. L.;
Ray, A. K.

Publication type:

Article

Molecular properties of selected diatomic molecules of astrophysical interest.

Published in:

European Physical Journal D (EPJ D), 2003, v. 27, n. 2, p. 109, doi. 10.1140/epjd/e2003-00257-7

By:

Midda, S.;
Das, A. K.

Publication type:

Article

Electronic properties of transition-metal-atom doped Si cage clusters.

Published in:

European Physical Journal D (EPJ D), 2003, v. 24, n. 1-3, p. 241, doi. 10.1140/epjd/e2003-00121-x

By:

Miyazaki, T.;
Hiura, H.;
Kanayama, T.

Publication type:

Article

Hydrogen bonds assisted by π-electron delocalization – the influence of external intermolecular interactions on dimer of formic acid.

Published in:

Journal of Physical Organic Chemistry, 2008, v. 21, n. 7/8, p. 694, doi. 10.1002/poc.1361

By:

Grabowski, Słwomir J.

Publication type:

Article

Zeolite Confined Ti(OH) Nanoparticles in Highly Active and Selective Oxidation Catalyst.

Published in:

Catalysis Letters, 2011, v. 141, n. 7, p. 948, doi. 10.1007/s10562-011-0624-0

By:

Halasz, Istvan;
Liang, Jian-Jie;
Fitzgerald, George

Publication type:

Article

Schrödinger State Space Matrix Parametres Estimation.

Published in:

International Journal of Pure & Applied Sciences & Technology, 2013, v. 14, n. 2, p. 25

By:

Medel, J. J.;
Palma, R.

Publication type:

Article

Partitioned orbitals for the perturbative evaluation of ground state hydrogen atom induction energies.

Published in:

Molecular Physics, 1998, v. 93, n. 4, p. 627, doi. 10.1080/002689798168961

By:

Figari, Giuseppe;
Costa, Camilla;
Ottonelli, Massimo;
Rui, Marina;
Magnasco, Valerio

Publication type:

Article

Generalized hybrid atomic orbitals.

Published in:

Molecular Physics, 1996, v. 88, n. 4, p. 1077, doi. 10.1080/00268979609484494

By:

Rees, D.;
Hall, G. G.

Publication type:

Article

Transformer Fault Diagnosis Utilizing Feature Extraction and Ensemble Learning Model.

Published in:

Information (2078-2489), 2024, v. 15, n. 9, p. 561, doi. 10.3390/info15090561

By:

Xu, Gonglin;
Zhang, Mei;
Chen, Wanli;
Wang, Zhihui

Publication type:

Article

COMPUTATIONAL AND EXPERIMENTAL STUDY ON 7-EPICANDICANDIOL ISOLATED FROM SIDERITIS NIVEOTOMENTOSA HUBER - MORATHII.

Published in:

Studia Universitatis Babes-Bolyai, Chemia, 2014, v. 59, n. 2, p. 17

By:

YILDIZ, CEM BURAK;
SAGIR, ZULEYHA OZER;
KILIC, TURGUT;
AZIZOGLU, AKIN

Publication type:

Article

Graph neural network for Hamiltonian-based material property prediction.

Published in:

Neural Computing & Applications, 2022, v. 34, n. 6, p. 4625, doi. 10.1007/s00521-021-06616-0

By:

Bai, Hexin;
Chu, Peng;
Tsai, Jeng-Yuan;
Wilson, Nathan;
Qian, Xiaofeng;
Yan, Qimin;
Ling, Haibin

Publication type:

Article

Structural and Magnetic Properties of MnTe Phases from Ab Initio Calculations.

Published in:

Journal of Superconductivity & Novel Magnetism, 2013, v. 26, n. 5, p. 1963, doi. 10.1007/s10948-012-2071-6

By:

Krause, Martin;
Bechstedt, Friedhelm

Publication type:

Article

Striped Organization of Hole Excitations and Oxygen Interstitials in Cuprates as a Route to Room-Temperature Superconductivity.

Published in:

Journal of Superconductivity & Novel Magnetism, 2012, v. 25, n. 5, p. 1277, doi. 10.1007/s10948-012-1594-1

By:

Mitin, Alexander

Publication type:

Article

The Nodal SDW Gap and the Superconducting Gap in BaFeCoAs.

Published in:

Journal of Superconductivity & Novel Magnetism, 2011, v. 24, n. 3, p. 1185, doi. 10.1007/s10948-010-1106-0

By:

Sugai, S.;
Mizuno, Y.;
Watanabe, R.;
Kawaguchi, T.;
Takenaka, K.;
Ikuta, H.;
Kiho, K.;
Nakajima, M.;
Lee, C. H.;
Iyo, A.;
Eisaki, H.;
Uchida, S.

Publication type:

Article

Study of Vacancies and Pd Atom Decoration on the Electronic Properties of Bilayer Graphene.

Published in:

Journal of Superconductivity & Novel Magnetism, 2010, v. 23, n. 8, p. 1543, doi. 10.1007/s10948-010-0811-z

By:

Galvan, D.;
Posada Amarillas, A.;
Núñez-González, R.;
Mejía, S.;
José-Yacamán, M.

Publication type:

Article

Hartree–Fock exchange fitting basis sets for H to Rn.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 2, p. 167, doi. 10.1002/jcc.20702

By:

Weigend, Florian

Publication type:

Article

Efficiency of numerical basis sets for predicting the binding energies of hydrogen bonded complexes: Evidence of small basis set superposition error compared to Gaussian basis sets.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 2, p. 225, doi. 10.1002/jcc.20782

By:

Yasuji, Inada;
Orita, Hideo

Publication type:

Article

Orthogonal natural atomic orbitals form an appropriate one-electron basis for expanding CASSCF wave functions into localized bonding schemes and their weights.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 2013, doi. 10.1002/jcc.20718

By:

Bachler, Vinzenz

Publication type:

Article