Works matching Atomic orbitals

Results: 1778

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

Spin‐resolved atomic orbital model refinement for combined charge and spin density analysis: application to the YTiO<sub>3</sub> perovskite.

Published in:

Acta Crystallographica. Section A, Foundations & Advances, 2021, v. 77, n. 2, p. 96, doi. 10.1107/S205327332001637X

By:

Kibalin, Iurii;
Voufack, Ariste Bolivard;
Souhassou, Mohamed;
Gillon, Béatrice;
Gillet, Jean-Michel;
Claiser, Nicolas;
Gukasov, Arsen;
Porcher, Florence;
Lecomte, Claude

Publication type:

Article

REVEALING PRE-SERVICE CHEMISTRY TEACHERS' CONCEPTIONS OF HYDROGEN ATOMIC ORBITALS USING OPEN-ENDED TESTS: A CASE STUDY IN INDONESIA.

Published in:

Periódico Tchê Química, 2019, v. 16, n. 32, p. 250, doi. 10.52571/ptq.v16.n32.2019.268_periodico32_pgs_250_256.pdf

By:

Fauzi SYAMSURI, M. Mahfudz;
FADIAWATI, Noor

Publication type:

Article

UTILIZANDO PLOTAGEM DE EQUAÇAO BASEADA EM ANDROID COMO FERRAMENTAS PARA O ENSINO E APRENDIZAGEM DE ORBITAIS ATÔMICOS.

Published in:

Periódico Tchê Química, 2018, v. 15, n. 30, p. 397

By:

TANIA, Lisa;
SAPUTRA, Andrian

Publication type:

Article

Atomic Orbital Search Algorithm for Efficient Maximum Power Point Tracking in Partially Shaded Solar PV Systems.

Published in:

Processes, 2023, v. 11, n. 9, p. 2776, doi. 10.3390/pr11092776

By:

Hussain, Md Tahmid;
Tariq, Mohd;
Sarwar, Adil;
Urooj, Shabana;
BaQais, Amal;
Hossain, Md. Alamgir

Publication type:

Article

Atomic orbitals revisited: generalized hydrogen-like basis sets for 2nd-row elements.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 1, p. 1, doi. 10.1007/s00214-018-2386-x

By:

Popov, Ilya V.;
Tchougréeff, Andrei L.

Publication type:

Article

Minimal set of molecule-adapted atomic orbitals from maximum overlap criterion.

Published in:

Journal of Mathematical Chemistry, 2013, v. 51, n. 10, p. 2687, doi. 10.1007/s10910-013-0230-z

By:

Szczepanik, Dariusz;
Mrozek, Janusz

Publication type:

Article

Unified treatment of complex and real rotation-angular functions for two-center overlap integrals over arbitrary atomic orbitals.

Published in:

Journal of Mathematical Chemistry, 2011, v. 49, n. 5, p. 1011, doi. 10.1007/s10910-010-9792-1

By:

Guseinov, I.

Publication type:

Article

On the Angular Independence of Sets of Atomic Orbitals.

Published in:

Croatica Chemica Acta, 2009, v. 82, n. 1, p. 261

By:

Joel F. Liebman;
Herman, Zelek S.

Publication type:

Article

Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 345, doi. 10.1007/s00214-003-0537-0

By:

Roos, Björn O.;
Veryazov, Valera;
Widmark, Per-Olof

Publication type:

Article

Systematics of Atomic Orbital Hybridization of Coordination Polyhedra: Role of f Orbitals.

Published in:

Molecules, 2020, v. 25, n. 14, p. 3113, doi. 10.3390/molecules25143113

By:

King, R. Bruce;
Lippolis, Vito

Publication type:

Article

Evaluation of Urban Green Building Design Schemes to Achieve Sustainability Based on the Projection Pursuit Model Optimized by the Atomic Orbital Search.

Published in:

Sustainability (2071-1050), 2022, v. 14, n. 17, p. 11007, doi. 10.3390/su141711007

By:

Liu, Genbao;
Zhao, Tengfei;
Yan, Hong;
Wu, Han;
Wang, Fuming

Publication type:

Article

Visualization of Four Dimensional Atomic Orbitals.

Published in:

Molecular Crystals & Liquid Crystals, 2005, v. 431, n. 1, p. 345, doi. 10.1080/15421400590946721

By:

Kido, Fuyuko;
Tokita, Sumio;
Hosoya, Haruo

Publication type:

Article

From atomic and molecular orbitals to chemical orbitals.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1758, doi. 10.1002/qua.21614

By:

Clementi, Enrico;
Corongiu, Giorgina

Publication type:

Article

Ab initio electronic structure calculations based on numerical atomic orbitals: Basic fomalisms and recent progresses.

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1687

By:

Lin, Peize;
Ren, Xinguo;
Liu, Xiaohui;
He, Lixin

Publication type:

Article

Fourier transform of hydrogen-type atomic orbitals.

Published in:

Canadian Journal of Physics, 2018, v. 96, n. 7, p. 724, doi. 10.1139/cjp-2017-0728

By:

Yükçü, N.;
Yükçü, S.A.

Publication type:

Article

The Gaussian Atomic Orbital Multiplied by a Field-Dependent Gauge Phase for the Hydrogen Molecular Ion in Non-aligned Magnetic Fields.

Published in:

Few-Body Systems, 2016, v. 57, n. 1, p. 71, doi. 10.1007/s00601-015-1029-1

By:

Song, Xuanyu;
Li, Cun;
Wang, Xiaofeng;
Qiao, Haoxue

Publication type:

Article

Intrinsic local constituents of molecular electronic wave functions. I. Exact representation of the density matrix in terms of chemically deformed and oriented atomic minimal basis set orbitals.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 281, doi. 10.1007/s00214-007-0308-4

By:

Ivanic, Joseph;
Atchity, Gregory J.;
Ruedenberg, Klaus

Publication type:

Article

OVERLAP INTEGRALS BETWEEN ATOMIC ORBITALS WITH PIECEWISE POLYNOMIAL RADIAL PART EVALUATED IN PROLATE SPHEROIDAL COORDINATES.

Published in:

Acta Physica Polonica B, 2008, v. 39, n. 4, p. 923

By:

Romanowski, Zbigniew;
Jalbout, Abraham F.

Publication type:

Article

Unprecedented strong and reversible atomic orbital hybridization enables a highly stable Li–S battery.

Published in:

National Science Review, 2022, v. 9, n. 7, p. 1, doi. 10.1093/nsr/nwac078

By:

Yan, Min;
Dong, Wenda;
Liu, Fu;
Chen, Lihua;
Hasan, Tawfique;
Li, Yu;
Su, Bao-Lian

Publication type:

Article

An improved scheme for the calculation of NMR chemical shifts in periodic systems based on gauge including atomic orbitals and density functional theory.

Published in:

Canadian Journal of Chemistry, 2011, v. 89, n. 9, p. 1150, doi. 10.1139/v11-050

By:

Skachkov, Dmitry;
Krykunov, Mykhaylo;
Ziegler, Tom

Publication type:

Article

The Recently Claimed Observation of Atomic Orbitals and Some Related Philosophical Issues.

Published in:

Philosophy of Science, 2001, v. 68, n. 3

By:

Scerri, Eric R.

Publication type:

Article

Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 685, doi. 10.1007/s00214-011-0939-3

By:

Bast, Radovan;
Ruud, Kenneth;
Rizzo, Antonio;
Helgaker, Trygve

Publication type:

Article

Electric Dipole Polarizability Calculation for Periodic and Non‐Periodic Systems using Atomic‐Orbitals‐based Linear Response Theory.

Published in:

Helvetica Chimica Acta, 2025, v. 108, n. 5, p. 1, doi. 10.1002/hlca.202400130

By:

Kumar, Ravi;
Luber, Sandra

Publication type:

Article

Experimental Identification of Atomic Orbital Contributions to SnS Valence Band using Polarization‐Dependent Angle‐Resolved Photoemission Spectroscopy.

Published in:

Physica Status Solidi (B), 2023, v. 260, n. 4, p. 1, doi. 10.1002/pssb.202200408

By:

Suzuki, Issei;
Kawanishi, Sakiko;
Tanaka, Kiyohisa;
Omata, Takahisa;
Tanaka, Shin-ichiro

Publication type:

Article

Experimental Identification of Atomic Orbital Contributions to SnS Valence Band using Polarization‐Dependent Angle‐Resolved Photoemission Spectroscopy.

Published in:

Physica Status Solidi (B), 2023, v. 260, n. 4, p. 1, doi. 10.1002/pssb.202200408

By:

Suzuki, Issei;
Kawanishi, Sakiko;
Tanaka, Kiyohisa;
Omata, Takahisa;
Tanaka, Shin-ichiro

Publication type:

Article

Entropic bond descriptors from separated output-reduced communication channels in atomic orbital resolution.

Published in:

Journal of Mathematical Chemistry, 2011, v. 49, n. 2, p. 562, doi. 10.1007/s10910-010-9763-6

By:

Szczepanik, Dariusz;
Mrozek, Janusz

Publication type:

Article

Density fitted, local Hartree-Fock treatment of NMR chemical shifts using London atomic orbitals.

Published in:

Molecular Physics, 2010, v. 108, n. 3/4, p. 477, doi. 10.1080/00268970903580133

By:

Loibl, Stefan;
Manby, Frederick R.;
Schutz, Martin

Publication type:

Article

The not-so-peculiar case of calcium oxide: a weakness in atomic natural orbital basis sets for calcium.

Published in:

Molecular Physics, 2000, v. 98, n. 16, p. 1227, doi. 10.1080/00268970050080582

By:

Wesolowski, Steven S.;
Valeev, Edward F.;
King, Rollin A.;
Baranovski, Victor;
Schaefer III, Henry F.

Publication type:

Article

Relaxation Effect of Basis Orbitals on the Properties of Atomic and Molecular Hydrogen Systems.

Published in:

Journal of Structural Chemistry, 2004, v. 45, n. 6, p. 929, doi. 10.1007/s10947-005-0081-y

By:

Ermakov, A.;
Merkulov, A.;
Svechnikova, A.;
Belousov, V.

Publication type:

Article

Driving range estimation for electric bus based on atomic orbital search and back propagation neural network.

Published in:

IET Intelligent Transport Systems (Wiley-Blackwell), 2024, v. 18, p. 2884, doi. 10.1049/itr2.12592

By:

Ke, Hanchen;
Bi, Jun;
Wang, Yongxing;
Zhang, Yu

Publication type:

Article

Wannier-type atomic orbitals for periodic systems.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 19, doi. 10.1007/s00214-005-0639-y

By:

Evarestov, R. A.;
Usvyat, D. E.;
Smirnov, V. P.

Publication type:

Article

An optimal concentric circular antenna array design using atomic orbital search for communication systems.

Published in:

Frequenz, 2024, v. 78, n. 9/10, p. 543, doi. 10.1515/freq-2023-0432

By:

Durmus, Ali;
Yildirim, Zafer;
Kurban, Rifat;
Karakose, Ercan

Publication type:

Article

Linear Combination of Atomic Orbitals Approximation in Nanocrystalline Yittria-Stabilized Zirconia Synthesized by Citrate–Nitrate Gel Combustion Process.

Published in:

Journal of the American Ceramic Society, 2008, v. 91, n. 3, p. 934, doi. 10.1111/j.1551-2916.2007.02218.x

By:

Biswas, Mridula;
Shashidhara, Kannakaje;
Ojha, Prasanta Kumar;
Chongdar, Tapas Kumar;
Bandyopadhyay, Nil Ratan

Publication type:

Article

Room-temperature phosphorescence and anomalous piezochromism in molecular crystals enabled by iodine atomic orbital sharing.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-58864-6

By:

Xu, Tongge;
Zhai, Chunguang;
Liu, Ziyao;
Yang, Xiaoying;
Hu, Shuhe;
Shang, Yuchen;
Yue, Lei;
Dong, Jiajun;
Liu, Ran;
Li, Quanjun;
Yao, Mingguang;
Liu, Bingbing

Publication type:

Article

A Comparative Study of A 2 SiF 6 (A = Cs, K) Phosphor Host Matrices: Linear Combination of Atomic Orbital Hybrid Density Functional Theory Calculations.

Published in:

Materials (1996-1944), 2025, v. 18, n. 9, p. 2025, doi. 10.3390/ma18092025

By:

Rusevich, Leonid L.;
Brik, Mikhail G.;
Gryaznov, Denis;
Srivastava, Alok M.;
Chervyakov, Ilya D.;
Zvejnieks, Guntars;
Bocharov, Dmitry;
Kotomin, Eugene A.

Publication type:

Article

First-Principles Linear Combination of Atomic Orbitals Calculations of K 2 SiF 6 Crystal: Structural, Electronic, Elastic, Vibrational and Dielectric Properties.

Published in:

Materials (1996-1944), 2024, v. 17, n. 19, p. 4865, doi. 10.3390/ma17194865

By:

Rusevich, Leonid L.;
Brik, Mikhail G.;
Gryaznov, Denis;
Srivastava, Alok M.;
Chervyakov, Ilya;
Zvejnieks, Guntars;
Bocharov, Dmitry;
Kotomin, Eugene A.

Publication type:

Article

Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources.

Published in:

ChemistryOpen, 2016, v. 5, n. 2, p. 94, doi. 10.1002/open.201500192

By:

Sure, Rebecca;
Brandenburg, Jan Gerit;
Grimme, Stefan

Publication type:

Article

FUSION RATE IN μtt IN MUONIC MOLECULAR ION USING LINEAR COMBINATION OF ATOMIC ORBITAL METHOD.

Published in:

International Journal of Modern Physics E: Nuclear Physics, 2011, v. 20, n. 3, p. 629, doi. 10.1142/S0218301311018113

By:

MAHDAVI, M.;
KALEJI, B.;
KOOHROKHI, T.

Publication type:

Article

Atomic-orbital-symmetry based σ-, π-, and δ-decomposition analysis of bond orders.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2581, doi. 10.1002/qua.21978

By:

Sizova, Olga V.;
Skripnikov, Leonid V.;
Sokolov, Alexander Yu;
Sizov, Vladimir V.

Publication type:

Article

Performance of hybrid functional in linear combination of atomic orbitals scheme in predicting electronic response in spinel ferrites ZnFe2O4 and CdFe2O4.

Published in:

Journal of Materials Science, 2020, v. 55, n. 9, p. 3912, doi. 10.1007/s10853-019-04289-8

By:

Heda, N. L.;
Panwar, Kalpana;
Kumar, Kishor;
Ahuja, B. L.

Publication type:

Article

MO‐LCAO approach and ab initio computations.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 9, p. 2014, doi. 10.1002/qua.20971

By:

Re, Giuseppe Del;
Capobianco, Amedeo

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

Fermi-Amaldi model for exchange-correlation: atomic excitation energies from orbital energy differences.

Published in:

Molecular Physics, 2005, v. 103, n. 15/16, p. 2061, doi. 10.1080/00268970500130183

By:

Ayers, Paul W.;
Morrison, Robert C.;
Parr, Robert G.

Publication type:

Article

Transformation of Bloch representation into atomic orbital representation and combined matrix element calculation technique for spatially bounded basis functions in crystals.

Published in:

Journal of Structural Chemistry, 2005, v. 46, n. 1, p. 1, doi. 10.1007/s10947-006-0001-9

By:

Tapilin, V. M.

Publication type:

Article

Basis Set Orbital Relaxation in Atomic and Molecular Hydrogen Systems.

Published in:

Journal of Structural Chemistry, 2004, v. 45, n. 6, p. 923, doi. 10.1007/s10947-005-0080-z

By:

Ermakov, A.;
Merkulov, A.;
Svechnikova, A.;
Belousov, V.

Publication type:

Article

Calculation of Angle of Twist, Eigen values and Atomic Orbital Election Population in 2, 3 & 4 Amido Pyrans by DFT method.

Published in:

Journal of Ultra Chemistry (Chemistry, Chemical Sciences Chemical Engineering), 2019, v. 15, n. 4, p. 43, doi. 10.22147/juc/150401

By:

KALHANS, M. B.

Publication type:

Article

Charles S. McCaw: Orbitals with applications in atomic spectra, 2nd edition: World Scientific Press, Singapore, 2020.

Published in:

2021

By:

Scerri, Eric R.

Publication type:

Book Review

Measurement of the atomic orbital composition of the near-fermi-level electronic states in the lanthanum monopnictides LaBi, LaSb, and LaAs.

Published in:

NPJ Quantum Materials, 2018, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41535-018-0094-3

By:

Nummy, Thomas J.;
Waugh, Justin A.;
Parham, Stephen P.;
Liu, Qihang;
Yang, Hung-Yu;
Li, Haoxiang;
Zhou, Xiaoqing;
Plumb, Nicholas C.;
Tafti, Fazel F.;
Dessau, Daniel S.

Publication type:

Article

Rehybridization of the Atomic Orbitals and the Field Electron Emission from Nanostructured Carbon.

Published in:

Journal of Experimental & Theoretical Physics, 2001, v. 93, n. 4, p. 846, doi. 10.1134/1.1420454

By:

Obraztsov, A. N.;
Volkov, A. P.;
Boronin, A. I.;
Koshcheev, S. V.

Publication type:

Article