Works about ATOMS in molecules theory

Results: 625

Theoretical Insights into the Chemical Bonding, Electronic Structure, and Spectroscopic Properties of the Lanarkite Pb 2 SO 5 Structure.

Published in:

Physchem, 2025, v. 5, n. 2, p. 22, doi. 10.3390/physchem5020022

By:

Fabris, Guilherme S. L.;
Ferrer, Mateus M.;
Almeida, Claudio R. R.;
Paskocimas, Carlos A.;
Sambrano, Julio R.;
La Porta, Felipe A.

Publication type:

Article

Quantum Technology in Biological Systems.

Published in:: Innovation, 2010, v. 9, n. 2, p. 29
Publication type:: Article

Comment on "Electron Density Analysis for the H2+ System Confined by Hard Walls: The Chemical Bond under Extreme Conditions" [Ann. Phys. (Berlin) 2019, 531, 1800476].

Published in:

Annalen der Physik, 2022, v. 534, n. 6, p. 1, doi. 10.1002/andp.202200033

By:

Pupyshev, Vladimir I.;
Montgomery, H. E.

Publication type:

Article

Electron Density Analysis for the H2+ System Confined by Hard Walls: The Chemical Bond Under Extreme Conditions.

Published in:

Annalen der Physik, 2019, v. 531, n. 7, p. N.PAG, doi. 10.1002/andp.201800476

By:

Hernández‐Esparza, Raymundo;
Landeros‐Rivera, Bruno;
Vargas, Rubicelia;
Garza, Jorge

Publication type:

Article

Editorial 73.

Published in:

2023

By:

Scerri, Eric

Publication type:

Editorial

On the nature of quantum-chemical entities: the case of electron density.

Published in:

Foundations of Chemistry, 2023, v. 25, n. 1, p. 127, doi. 10.1007/s10698-022-09431-0

By:

Arriaga, Jesus Alberto Jaimes

Publication type:

Article

Two-step emergence: the quantum theory of atoms in molecules as a bridge between quantum mechanics and molecular chemistry.

Published in:

Foundations of Chemistry, 2020, v. 22, n. 1, p. 107, doi. 10.1007/s10698-020-09352-w

By:

Matta, Chérif F.;
Lombardi, Olimpia;
Jaimes Arriaga, Jesús

Publication type:

Article

Guest editorial: ISPC 2015 special issue.

Published in:

2019

By:

Fortin, Sebastian;
Gonzalez, Camilo Martinez;
Zambon, Alfio;
Neto, Waldmir Araujo

Publication type:

Editorial

A new chapter in the problem of the reduction of chemistry to physics: the Quantum Theory of Atoms in Molecules.

Published in:

Foundations of Chemistry, 2019, v. 21, n. 1, p. 125, doi. 10.1007/s10698-018-09332-1

By:

Jaimes Arriaga, Jesus Alberto;
Fortin, Sebastian;
Lombardi, Olimpia

Publication type:

Article

What does shape a topological atom?

Published in:

Foundations of Chemistry, 2014, v. 16, n. 1, p. 63, doi. 10.1007/s10698-013-9186-0

By:

Joypazadeh, Hamidreza;
Shahbazian, Shant

Publication type:

Article

Letter to the editor: Are there 'really' atoms in molecules?

Published in:

2014

By:

Shahbazian, Shant

Publication type:

Letter

Entropic concepts in electronic structure theory.

Published in:

Foundations of Chemistry, 2014, v. 16, n. 1, p. 27, doi. 10.1007/s10698-012-9168-7

By:

Nalewajski, Roman

Publication type:

Article

Atoms and bonds in molecules and chemical explanations.

Published in:

Foundations of Chemistry, 2014, v. 16, n. 1, p. 3, doi. 10.1007/s10698-013-9192-2

By:

Causá, Mauro;
Savin, Andreas;
Silvi, Bernard

Publication type:

Article

Ab-initio study on the covalent nature of hydrogen bonding in cellobiose.

Published in:

Cellulose, 2023, v. 30, n. 2, p. 689, doi. 10.1007/s10570-022-04939-2

By:

Mittal, Sumit;
Prasad, Saurav;
Payal, Rajdeep Singh;
Ravi, Satyam

Publication type:

Article

A Novel Xanthene-Containing Compound: Crystal Structure, Computational Study and Investigation of Non-Optical Properties.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 5, p. 679, doi. 10.1142/S2737416524500777

By:

Kurbanova, Malahat;
Ayan, Ashrafi;
Ashfaq, Muhammad;
Maharramov, Abel;
Ahsin, Atazaz;
Dege, Necmi;
Abuelizz, Hatem A.;
Al-Salahi, Rashad;
Tahir, Muhammad Nawaz;
Mali, Suraj N.;
El Bakri, Youness

Publication type:

Article

DFT Study for Adsorbing of Bromine Monochloride onto BNNT (5,5), BNNT (7,0), BC2NNT (5,5), and BC2NNT (7,0).

Published in:

Journal of Computational Biophysics & Chemistry, 2021, v. 20, n. 8, p. 765, doi. 10.1142/S2737416521500472

By:

Mohammadi, Mohsen Doust;
Abdullah, Hewa Y.

Publication type:

Article

An Ultimate Investigation on the Adsorption of Amantadine on Pristine and Decorated Fullerenes C59X (X=Si, Ge, B, Al, Ga, N, P, and As): A DFT, NBO, and QTAIM Study.

Published in:

Journal of Computational Biophysics & Chemistry, 2021, v. 20, n. 1, p. 23, doi. 10.1142/S2737416521500022

By:

Mohammadi, Mohsen Doust;
Salih, Idris H.;
Abdullah, Hewa Y.

Publication type:

Article

Recognition of halide anions by N,N'-bis(4-nitrophenyl)urea in the gas-phase and solution: a computational study.

Published in:

Supramolecular Chemistry, 2024, v. 35, n. 1-12, p. 7, doi. 10.1080/10610278.2024.2419676

By:

Gholiee, Yasin

Publication type:

Article

Chromone-derived chemosensors: an experimental and theoretical study on cyanide detection.

Published in:

Supramolecular Chemistry, 2023, v. 34, n. 7/8, p. 295, doi. 10.1080/10610278.2024.2374713

By:

Basri, Rabia;
Ahmed, Nadeem;
Hussain, Ajaz;
Yar, Muhammad;
Ayub, Khurshid;
Mustafai, Aleena;
Bani-Fwaz, Mutasem Z.;
El-Kott, Attalla Farag;
Khan, Ajmal;
Kashtoh, Hamdy;
Shafiq, Zahid

Publication type:

Article

Theoretical Modeling of B 12 N 12 Nanocage for the Effective Removal of Paracetamol from Drinking Water.

Published in:

Computation, 2023, v. 11, n. 9, p. 183, doi. 10.3390/computation11090183

By:

Kainat;
Gul, Sana;
Ali, Qaisar;
Khan, Momin;
Rehman, Munir Ur;
Ibrahim, Mohammad;
AlAsmari, Abdullah F.;
Alasmari, Fawaz;
Alharbi, Metab

Publication type:

Article

Attractive fluorine···fluorine interactions between perfluorinated alkyl chains: a case of perfluorinated Cu(II) diiminate Cu[C2F5–C(NH)–CF=C(NH)–CF3]2.

Published in:

Zeitschrift für Kristallographie. Crystalline Materials, 2021, v. 236, n. 3/4, p. 117, doi. 10.1515/zkri-2021-2009

By:

Khrustalev, Victor N.;
Savchenko, Anna O.;
Zhukova, Anna I.;
Chernikova, Natalia Yu.;
Kurykin, Michael A.;
Novikov, Alexander S.;
Tskhovrebov, Alexander G.

Publication type:

Article

Electron density: historical remarks with a focus on the Berlin school.

Published in:

Zeitschrift für Kristallographie. Crystalline Materials, 2018, v. 233, n. 9/10, p. 595, doi. 10.1515/zkri-2018-2062

By:

Zobel, Dieter;
Strumpel, Marianna

Publication type:

Article

Characterization, Antibacterial Evaluation and Computational Study of Synthesized 4,5‐bis(Hydroxymethyl)‐2‐Methylpyridin‐3‐ol Tetraphenylborate Ion‐Pair Complex.

Published in:

ChemistryOpen, 2025, v. 14, n. 3, p. 1, doi. 10.1002/open.202400422

By:

Bakheit, Ahmed H.;
Al‐Agamy, Mohamed H.;
Al‐Salahi, Rashad;
Ali, Essam;
Alrabiah, Haitham;
Mostafa, Gamal A.E.

Publication type:

Article

Chemical Bonding in the Catalytic Platform Material Ga1‐xSnxPd2.

Published in:

ChemistryOpen, 2022, v. 11, n. 12, p. 1, doi. 10.1002/open.202200185

By:

Ormeci, Alim;
Gaudry, Emilie;
Armbrüster, Marc;
Grin, Yuri

Publication type:

Article

Be3Ru: Polar Multiatomic Bonding in the Closest Packing of Atoms.

Published in:

ChemistryOpen, 2022, v. 11, n. 6, p. 1, doi. 10.1002/open.202200118

By:

Agnarelli, Laura;
Prots, Yurii;
Schmidt, Marcus;
Krnel, Mitja;
Svanidze, Eteri;
Burkhardt, Ulrich;
Leithe‐Jasper, Andreas;
Grin, Yuri

Publication type:

Article

Linear Multiselenium Interactions in Dicationic Oligomers of 1,5-(Diselena)canes: Behavior of Semc s(mcc-nee) (6≤mc≤16) Elucidated with QTAIM Dual Functional Analysis.

Published in:

ChemistryOpen, 2021, v. 10, n. 7, p. 656, doi. 10.1002/open.202100017

By:

Satoko Hayashi;
Taro Nishide;
Kengo Nagata;
Waro Nakanishi

Publication type:

Article

Intrinsic Dynamic Nature of Neutral Hydrogen Bonds Elucidated with QTAIM Dual Functional Analysis: Role of the Compliance Force Constants and QTAIM‐DFA Parameters in Stability.

Published in:

2018

By:

Nishide, Taro;
Hayashi, Satoko;
Nakanishi, Waro

Publication type:

Interview

Simulating of the measurement-device independent quantum key distribution with phase randomized general sources.

Published in:

Scientific Reports, 2014, p. 1, doi. 10.1038/srep04612

By:

Qin Wang;
Xiang-Bin Wang

Publication type:

Article

Thermoelectric properties of Cu‐Sb system compounds from density functional theory calculations.

Published in:

Journal of the Chinese Chemical Society, 2021, v. 68, n. 6, p. 1030, doi. 10.1002/jccs.202000499

By:

Yang, Hailong;
Record, Marie‐Christine;
Boulet, Pascal

Publication type:

Article

Theoretical study on the interaction of phenylalaninal with group IA (Li+, Na+, K+) and IIA (Be2+, Mg2+, Ca2+) metal cations.

Published in:

Journal of the Chinese Chemical Society, 2021, v. 68, n. 6, p. 1002, doi. 10.1002/jccs.202000383

By:

Alirezapour, Fahimeh;
Khanmohammadi, Azadeh

Publication type:

Article

Investigation of inclusion complex of metformin into selective cyclic peptides as novel drug delivery system: Structure, electronic properties, AIM, and NBO study via DFT.

Published in:

Journal of the Chinese Chemical Society, 2021, v. 68, n. 1, p. 67, doi. 10.1002/jccs.202000304

By:

Fakhari, Shabnam;
Nouri, Azita;
Jamzad, Mina;
Arab‐Salmanabadi, Samira;
Falaki, Foujan

Publication type:

Article

Computational studies on the conformational preference of N‐(Thiazol‐2‐yl) benzamide.

Published in:

Journal of the Chinese Chemical Society, 2020, v. 67, n. 10, p. 1800, doi. 10.1002/jccs.201900277

By:

Zonouzi, Afsaneh;
Kakeshpour, Ali;
Ranjbar, Parviz Rashidi;
Moradi, Ashraf

Publication type:

Article

Solvent effects on the geometry, electronic structure, and bonding style of Zn(N5)2: A theoretical study.

Published in:

Journal of the Chinese Chemical Society, 2020, v. 67, n. 2, p. 235, doi. 10.1002/jccs.201900205

By:

Ding, Zhiyuan;
Gao, Pin;
Lu, Ming;
Wang, Guixiang;
Gong, Xuedong

Publication type:

Article

Specific Intermolecular Interactions in the Supramolecular Structure of 5-Hydroxy-6-Methyluracil: A DFT Study of the Hydrogen-bonded Dimers.

Published in:

Journal of the Chinese Chemical Society, 2017, v. 64, n. 2, p. 143, doi. 10.1002/jccs.201600250

By:

Shayakhmetova, Regina Kh.;
Khamitov, Edward M.;
Mustafin, Akhat G.;
Ivanov, Sergey P.;
Khursan, Sergey L.

Publication type:

Article

Reply to: An approach to the resolution of the dispute on collective atomic interactions.

Published in:

Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-54553-y

By:

Bandeira, Nuno A. G.;
Martín Pendás, Ángel;
Foroutan-Nejad, Cina

Publication type:

Article

Machine Learning Estimation of Atom Condensed Fukui Functions.

Published in:

Molecular Informatics, 2016, v. 35, n. 2, p. 62, doi. 10.1002/minf.201500113

By:

Zhang, Qingyou;
Zheng, Fangfang;
Zhao, Tanfeng;
Qu, Xiaohui;
Aires‐de‐Sousa, João

Publication type:

Article

Molecular structure of Te2 Mg2(μ3-Cl2)(μ2-Cl4)Cl6(THF)4·CH2 Cl2.

Published in:

Main Group Metal Chemistry, 2014, v. 37, n. 5/6, p. 169, doi. 10.1515/mgmc-2014-0024

By:

Hesse, Malte;
Beckmann, Jens

Publication type:

Article

Quantitative clustering and matching of conformers using average electron densities.

Published in:

Arabian Journal of Chemistry, 2024, v. 17, n. 5, p. N.PAG, doi. 10.1016/j.arabjc.2024.105710

By:

Arabi, Alya A.

Publication type:

Article

Expanding the fragrance chemical space for virtual screening.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-27

By:

Ruddigkeit, Lars;
Awale, Mahendra;
Reymond, Jean-Louis

Publication type:

Article

Extreme oxatriquinanes and a record C-O bond length.

Published in:

Nature Chemistry, 2012, v. 4, n. 12, p. 1018, doi. 10.1038/nchem.1502

By:

Gunbas, Gorkem;
Hafezi, Nema;
Sheppard, William L.;
Olmstead, Marilyn M.;
Stoyanova, Irini V.;
Tham, Fook S.;
Meyer, Matthew P.;
Mascal, Mark

Publication type:

Article

Quantum chemistry: Quadruply bonded carbon.

Published in:

Nature Chemistry, 2012, v. 4, n. 3, p. 154, doi. 10.1038/nchem.1274

By:

Grunenberg, Jörg

Publication type:

Article

Computational study on the interactions of functionalized C24NC (NC=C, –OH, –NH2, –COOH, and B) with chloroethylphenylbutanoic acid.

Published in:

Canadian Journal of Chemistry, 2023, v. 101, n. 1, p. 11, doi. 10.1139/cjc-2022-0181

By:

Inah, Bassey E.;
Louis, Hitler;
Benjamin, Innocent;
Unimuke, Tomsmith O.;
Adeyinka, Adedapo S.

Publication type:

Article

Adsorption of 1-chloro-1,2,2,2-tetrafluoroethane on pristine, Al, Ga-doped boron nitride nanotubes: a study involving PBC-DFT, NBO analysis, and QTAIM.

Published in:

Canadian Journal of Chemistry, 2021, v. 99, n. 1, p. 51, doi. 10.1139/cjc-2020-0309

By:

Doust Mohammadi, Mohsen;
Abdullah, Hewa Y.

Publication type:

Article

Quantum theory of atoms in molecules in condensed charge density space.

Published in:

Canadian Journal of Chemistry, 2019, v. 97, n. 11, p. 757, doi. 10.1139/cjc-2019-0086

By:

Wilson, Timothy R.;
Eberhart, M.E.

Publication type:

Article

DFT-ONIOM study of the dopamine-β-CD complex: NBO and AIM analysis.

Published in:

Canadian Journal of Chemistry, 2015, v. 93, n. 10, p. 1115, doi. 10.1139/cjc-2014-0481

By:

Djemil, Rayenne;
Attoui-Yahia, Ouassila;
Khatmi, Djameleddine

Publication type:

Article

Intra- and inter-molecular interactions in salicylic acid - Theoretical calculations of 17O and 1H chemical shielding tensors and QTAIM analysis.

Published in:

Canadian Journal of Chemistry, 2011, v. 89, n. 11, p. 1410, doi. 10.1139/v11-105

By:

Esrafili, Mehdi D.

Publication type:

Article

Dynamic and Static Nature of Br4σ(4c–6e) and Se2Br5σ(7c–10e) in the Selenanthrene System and Related Species Elucidated by QTAIM Dual Functional Analysis with QC Calculations.

Published in:

Bioinorganic Chemistry & Applications, 2020, p. 1, doi. 10.1155/2020/2901439

By:

Hayashi, Satoko;
Nishide, Taro;
Nakanishi, Waro

Publication type:

Article

Antioxidant Properties of Lapachol and Its Derivatives and Their Ability to Chelate Iron (II) Cation: DFT and QTAIM Studies.

Published in:

Bioinorganic Chemistry & Applications, 2020, p. 1, doi. 10.1155/2020/2103239

By:

Pajoudoro, Djafarou Ngouh;
Lissouck, Daniel;
Ateba Amana, Baruch;
Mfomo, Joseph Zobo;
Abdallah, A. E. B.;
Toze, Alfred Aristide Flavien;
Mama, Désiré Bikele

Publication type:

Article

Electron Density and Optoelectronic Properties of Copper Antimony Sulphur Ternary Compounds for Photovoltaic Applications.

Published in:

Journal of Electronic Materials, 2022, v. 51, n. 7, p. 3903, doi. 10.1007/s11664-022-09650-3

By:

Khairy, Mohamed;
Jiang, Pingping;
Boulet, Pascal;
Record, Marie-Christine

Publication type:

Article

Consequences of the Pb−S Bond Formation for Lead Halide Perovskites.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 63, p. 1, doi. 10.1002/chem.202402205

By:

Wierzbowska, Małgorzata;
Wojtkowiak, Kamil;
Mikłas, Alicja;
Jezierska, Aneta

Publication type:

Article