Works matching DE "ATOMIC orbitals"

Results: 924

Anisotropic Optical Response of Gold–Silver Alloys.

Published in:

Physica Status Solidi - Rapid Research Letters, 2025, v. 19, n. 5, p. 1, doi. 10.1002/pssr.202400410

By:

Carvalho, Hiago Maurilio Lopes;
Nunes, Ricardo Wagner;
Matos, Matheus J. S.;
Rebello Sousa Dias, Mariama;
Bezerra, Anibal Thiago

Publication type:

Article

Multi-dimensional wavelets for scalable image decomposition: Orbital wavelets.

Published in:

International Journal of Wavelets, Multiresolution & Information Processing, 2020, v. 18, n. 5, p. N.PAG, doi. 10.1142/S0219691320500381

By:

de Oliveira, H. M.;
Vermehren, V. V.;
Cintra, R. J.

Publication type:

Article

Can Aromaticity Be Evaluated Using Atomic Partitions Based on the Hilbert‐Space?

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 44, p. 1, doi. 10.1002/chem.202401282

By:

Grèbol‐Tomàs, Joan;
Matito, Eduard;
Salvador, Pedro

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

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

Studies on the structural and electronic characteristics of alkaline-earth metal Mgn+1 and BaMgn (n = 2–10) clusters and their anions.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 11, p. 1, doi. 10.1007/s00214-022-02928-z

By:

Xi, Song Guo;
Hu, Yan Fei;
Li, Qing Yang;
Yuan, Yu Quan;
Zhang, Xin Cheng;
Jiang, Hong Ming;
Li, Mengchun;
Lin, Wei

Publication type:

Article

The reliability of the small-core lanthanide effective core potentials.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 3, p. 1, doi. 10.1007/s00214-022-02867-9

By:

Bauschlicher Jr, Charles W.

Publication type:

Article

Molecular fingerprints based on Jacobi expansions of electron densities.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 2, p. 1, doi. 10.1007/s00214-020-02708-7

By:

López, Rafael;
Martínez, Frank;
de la Vega, José Manuel García

Publication type:

Article

Excited states for hydrogen ion molecule confined by a prolate spheroidal boxes: variational approach.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02645-5

By:

de Oliveira Batael, Hugo;
Drigo Filho, Elso

Publication type:

Article

Bonding analysis of the effect of strain on trigger bonds in organic-cage energetic materials.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 6, p. 1, doi. 10.1007/s00214-020-02604-0

By:

Bayse, Craig A.;
Jaffar, Mohammad

Publication type:

Article

Localizing electrons in atomic orbits.

Published in:

Nature, 1994, v. 370, n. 6491, p. 593, doi. 10.1038/370593a0

By:

Maddox, John

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

Electronic Structure of Surfaces in GeSe Layered Semiconductor.

Published in:

Turkish Journal of Physics, 2007, v. 31, n. 2, p. 77

By:

Jahangirli, Z. A.;
Zarbaliyev, M. Z.

Publication type:

Article

Spectroscopic (FT-Raman, FT-IR, UV-Vis, and NMR) and Theoretical Analysis of 1-Methylindole: Structural Characterization, Non-Covalent Interactions, and Electronic Properties.

Published in:

Celal Bayar University Journal of Science, 2025, v. 21, n. 1, p. 35, doi. 10.18466/cbayarfbe.1554031

By:

Karaca, Çağlar

Publication type:

Article

Newly Synthesized Aminothiazole Based Disazo Dyes and Their Theoretical Calculations.

Published in:

Polycyclic Aromatic Compounds, 2024, v. 44, n. 2, p. 860, doi. 10.1080/10406638.2023.2181828

By:

Gökalp, Merve;
Tilki, Tahir;
Karabacak Atay, Çiğdem

Publication type:

Article

Barrier Potential, Structure (Monomer and Dimer), Inter- and Intra-Molecular Interactions, Vibrational Analysis, Fukui Functions, MESP, NBO, UV and NMR Analysis of Pyridine-3-Carboxylic Acid Using Spectroscopic and DFT Approach.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 3, p. 2488, doi. 10.1080/10406638.2022.2046614

By:

Ramesh, G.;
Reddy, B. Venkatram

Publication type:

Article

Spectroscopic Studies (FT-IR, FT-Raman and UV-Vis), NBO Analysis, HOMO-LUMO, First Order Hyperpolarizability and Docking Studies of 4-[4-(Bromo-Phenylimino)-Methyl]-2-Ethoxy Phenol.

Published in:

Polycyclic Aromatic Compounds, 2022, v. 42, n. 9, p. 6662, doi. 10.1080/10406638.2021.1988994

By:

Hajam, Towseef Ahmad;
Saleem, H.;
Syed Ali Padusha, M.;
Mohammed Ameen, K. K.

Publication type:

Article

Quantum Mechanical Study, Spectroscopic (FT-IR, FT-Raman and UV-Vis) Study, NBO, NLO Analysis and Molecular Docking Studies of 2-Ethoxy-4-(Pyridine-2yliminomethyl)-Phenol.

Published in:

Polycyclic Aromatic Compounds, 2022, v. 42, n. 7, p. 4819, doi. 10.1080/10406638.2021.1896561

By:

Hajam, Towseef Ahmad;
Saleem, H.;
Syed Ali Padhusha, M.;
Mohammed Ameen, K. K.

Publication type:

Article

COMPUTATIONAL STUDIES ON NOVEL ENERGETIC MATERIALS: TETRANITRO-[2,2]PARACYCLOPHANES.

Published in:

Polycyclic Aromatic Compounds, 2009, v. 29, n. 5, p. 289, doi. 10.1080/10406630903385923

By:

Türker, Lemi;
Atalar, Taner;
Gümüş, Selçuk

Publication type:

Article

First-Principles Modeling of Oxygen Interaction with SrTiO3(001) Surface: Comparative Density-Functional LCAO and Plane-Wave Study.

Published in:

Integrated Ferroelectrics, 2011, v. 123, n. 1, p. 10, doi. 10.1080/10584587.2011.570586

By:

Alexandrov, Vitaly;
Piskunov, Sergei;
Zhukovskii, Yuri F.;
Kotomin, Eugene A.;
Maier, Joachim

Publication type:

Article

LCAO Calculations of (001) Surface Oxygen Vacancy Structure in Y-Doped BaZrO3.

Published in:

Integrated Ferroelectrics, 2011, v. 123, n. 1, p. 1, doi. 10.1080/10584587.2011.570582

By:

Bandura, A. V.;
Evarestov, R. A.;
Kuruch, D. D.

Publication type:

Article

FIRST-PRINCIPLES LCAO CALCULATIONS ON 5D TRANSITION METAL OXIDES: ELECTRONIC AND PHONON PROPERTIES.

Published in:

Integrated Ferroelectrics, 2009, v. 108, n. 1, p. 1, doi. 10.1080/10584580903323990

By:

Evarestov, R. A.;
Kalinko, A.;
Kuzmin, A.;
Losev, M.;
Purans, J.

Publication type:

Article

Ellipticity of High-Order Harmonics Generated by Aligned Homonuclear Diatomic Molecules Exposed to an Orthogonal Two-Color Laser Field.

Published in:

Photonics, 2020, v. 7, n. 4, p. 110, doi. 10.3390/photonics7040110

By:

Habibović, Dino;
Milošević, Dejan B.

Publication type:

Article

Homogeneous statistical distributions of exoplanets over their dynamic parameters.

Published in:

Cosmic Research, 2010, v. 48, n. 4, p. 371, doi. 10.1134/S0010952510040106

By:

Mushailov, B.;
Ivanovskaya, L.;
Teplitskaya, V.

Publication type:

Article

Study on electron momentum density of zinc and cadmium molybdates: First principles calculations and Compton spectroscopy.

Published in:

Physica Status Solidi (B), 2016, v. 253, n. 9, p. 1743, doi. 10.1002/pssb.201600069

By:

Sharma, Khushboo;
Mund, H. S.;
Kumar, Kishor;
Talreja, Sonal;
Ahuja, B. L.

Publication type:

Article

Ab initio theory of the many-body interaction and elastic properties of rare-gas crystals under pressure.

Published in:

Physica Status Solidi (B), 2014, v. 251, n. 4, p. 774, doi. 10.1002/pssb.201350065

By:

Varyukhin, V. N.;
Troitskaya, E. P.;
Chabanenko, Val. V.;
Gorbenko, Ie. Ie.;
Pilipenko, E. A.

Publication type:

Article

Orbital-free density functional theory: Differences and similarities between electronic and nuclear systems.

Published in:

Progress of Theoretical & Experimental Physics: PTEP, 2023, v. 2023, n. 10, p. 1, doi. 10.1093/ptep/ptad118

By:

Colò, Gianluca;
Hagino, Kouichi

Publication type:

Article

Intelligent spin states constructed from q(2) coherent states.

Published in:

International Journal of Geometric Methods in Modern Physics, 2015, v. 12, n. 8, p. -1, doi. 10.1142/S0219887815600233

By:

Reboiro, M.;
Civitarese, O.

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

Spectroscopic, computational DFT, in vitro, and molecular docking investigations of newly isolated 2, 3, 9, and 10-tetrahydroacridin-3-one from the methanolic extract of nilavembu kudineer chooranam.

Published in:

Research on Chemical Intermediates, 2023, v. 49, n. 6, p. 2669, doi. 10.1007/s11164-022-04906-3

By:

Kamalarajan, P.;
Irshad Ahamed, J.;
Priya, R.;
Valan, M. F.

Publication type:

Article

A theoretical study on C-H bond dissociation enthalpies of oxygen-containing fused heterocyclic compounds.

Published in:

Research on Chemical Intermediates, 2015, v. 41, n. 10, p. 7207, doi. 10.1007/s11164-014-1807-2

By:

Wang, Ying;
Zheng, Wen

Publication type:

Article

Identifying the distinct roles of dual dopants in stabilizing the platinum-nickel nanowire catalyst for durable fuel cell.

Published in:

Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-44788-0

By:

Gao, Lei;
Sun, Tulai;
Chen, Xuli;
Yang, Zhilong;
Li, Mengfan;
Lai, Wenchuan;
Zhang, Wenhua;
Yuan, Quan;
Huang, Hongwen

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

The binatural orbitals of electronic transitions.

Published in:

Molecular Physics, 2012, v. 110, n. 19/20, p. 2455, doi. 10.1080/00268976.2012.697587

By:

Malmqvist, Per Åke;
Veryazov, Valera

Publication type:

Article

Electron transfer, harpooning, reagent orientation, and chemical intuition.

Published in:

Molecular Physics, 2012, v. 110, n. 15/16, p. 1729, doi. 10.1080/00268976.2012.674567

By:

Brooks, Philip R.

Publication type:

Article

CASPT2 study on low-lying states of HBS and HSB cations.

Published in:

Molecular Physics, 2011, v. 109, n. 22, p. 2671, doi. 10.1080/00268976.2011.631054

By:

Li, Wen-Zuo;
Pei, Yu-Wei;
Zhu, Hong-Jie;
Cheng, Jian-Bo;
Li, Qing-Zhong

Publication type:

Article

Application of explicitly correlated coupled-cluster methods to molecules containing post-3 d main group elements.

Published in:

Molecular Physics, 2011, v. 109, n. 22, p. 2607, doi. 10.1080/00268976.2011.624129

By:

Peterson, Kirk A.;
Krause, Christine;
Stoll, Hermann;
Hill, J. Grant;
Werner, Hans-Joachim

Publication type:

Article

Kinetic component of the correlation energy density functional: a quantitative description from information theory.

Published in:

Molecular Physics, 2011, v. 109, n. 16, p. 1967, doi. 10.1080/00268976.2011.601282

By:

Alipour, Mojtaba;
Mohajeri, Afshan

Publication type:

Article

Explicitly correlated coupled cluster methods with pair-specific geminals.

Published in:

Molecular Physics, 2011, v. 109, n. 3, p. 407, doi. 10.1080/00268976.2010.526641

By:

Werner, Hans-Joachim;
Knizia, Gerald;
Manby, Frederick R.

Publication type:

Article

Optimised numerical basis functions.

Published in:

Molecular Physics, 2010, v. 108, n. 21-23, p. 3289, doi. 10.1080/00268976.2010.502139

By:

Talman, James D.

Publication type:

Article

Scientific input by Per-Olov Lowdin to the Quantum Theory Project.

Published in:

Molecular Physics, 2010, v. 108, n. 21-23, p. 2847, doi. 10.1080/00268976.2010.489524

By:

Linderberg, Jan

Publication type:

Article

A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm-Dancoff approximation.

Published in:

Molecular Physics, 2010, v. 108, n. 19/20, p. 2791, doi. 10.1080/00268976.2010.526642

By:

Fenglai Liu;
Zhengting Gan;
Yihan Shao;
Chao-Ping Hsu;
Dreuw, Andreas;
Head-Gordon, Martin;
Miller, Benjamin T.;
Brooks, Bernard R.;
Jian-Guo Yu;
Furlani, Thomas R.;
Jing Kong

Publication type:

Article

Comparison of the completely renormalized equation-of-motion coupled-cluster and Quantum Monte Carlo results for the low-lying electronic states of methylene.

Published in:

Molecular Physics, 2010, v. 108, n. 19/20, p. 2633, doi. 10.1080/00268976.2010.518573

By:

Gour, Jeffrey R.;
Piecuch, Piotr;
Włoch, Marta

Publication type:

Article

A new paradigm for determining one electron basis sets: core-valence basis sets for C, N and O.

Published in:

Molecular Physics, 2010, v. 108, n. 19/20, p. 2751, doi. 10.1080/00268976.2010.523712

By:

Schwenke, David W.

Publication type:

Article

Gaussian basis set of double zeta quality for atoms Rb through Xe: application in non-relativistic and relativistic calculations of atomic and molecular properties.

Published in:

Molecular Physics, 2010, v. 108, n. 15, p. 1965, doi. 10.1080/00268976.2010.499377

By:

Barros, C. L.;
de Oliveira, P. J. P.;
Jorge, F. E.;
Canal Neto, A.;
Campos, M.

Publication type:

Article

Geometric structures and electron affinities of chlorine-doped silicon clusters.

Published in:

Molecular Physics, 2010, v. 108, n. 15, p. 1919, doi. 10.1080/00268976.2010.497777

By:

Feng-You Hao;
Run-Zhou Su;
Jin-Gang Cui

Publication type:

Article

Theoretical investigation of ionized HSO and SOH.

Published in:

Molecular Physics, 2010, v. 108, n. 13, p. 1739, doi. 10.1080/00268976.2010.489526

By:

Denis, Pablo A.

Publication type:

Article