Works matching DE "ATOMS in molecules theory"

Results: 613

Topological coordination numbers and coordination reciprocity from electron‐density distributions.

Published in:

Acta Crystallographica. Section A, Foundations & Advances, 2025, v. 81, n. 3, p. 221, doi. 10.1107/S2053273325002347

By:

Wagner, Frank R.;
Freccero, Riccardo;
Grin, Yuri

Publication type:

Article

A Quantum Chemical Study on the Enormously Large Nonlinear Optical Response of Doped Endohedral Superalkali Na2F and Superhalogens MF4 (M = B, Al) with CNT (C56H16) Cage.

Published in:

Macromolecular Symposia, 2024, v. 413, n. 1, p. 1, doi. 10.1002/masy.202300085

By:

Singh, Vijay;
Masanja, Paul Mathias;
Dwivedi, Apoorva;
Tiwari, Ashutosh;
Pandey, Anoop Kumar

Publication type:

Article

Time‐Dependent Density Functional Theory, AIM Analysis, NLO, and Thermodynamic Properties of Propofol and Adsorption Effects of Propofol Drug over Carbon Nanotube (C56H16) as the Factor of Drug Delivery System.

Published in:

Macromolecular Symposia, 2023, v. 407, n. 1, p. 1, doi. 10.1002/masy.202100451

By:

Dwivedi, Apoorva;
Narayan, Vijay;
Singh, Vijay;
Singh, Vinod Kumar;
Pandey, Anoop Kumar

Publication type:

Article

Conformational Profile of Galactose‐α‐1,3‐Galactose (α‐Gal) and Structural Basis of Its Immunological Response.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 22, p. 1, doi. 10.1002/chem.202500050

By:

Santra, Golokesh;
Pantazis, Dimitrios A.

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

Quantum Information Patterns Between Atoms in a Molecule.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 60, p. 1, doi. 10.1002/chem.202400819

By:

Van Hende, Daria;
Van der Stichelen, Ruben;
Bultinck, Patrick;
Acke, Guillaume

Publication type:

Article

Tetrel Bond Affects the Self‐Assembly of Acetylcholine and its Analogues and is an Ancillary Interaction in Protein Binding.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 59, p. 1, doi. 10.1002/chem.202401824

By:

Daolio, Andrea;
Calabrese, Miriam;
Pizzi, Andrea;
Lo Iacono, Cristina;
Demitri, Nicola;
Beccaria, Roberta;
Gomila, Rosa M.;
Frontera, Antonio;
Resnati, Giuseppe

Publication type:

Article

Prediction of Covalent Metal‐Metal Bonding in Cp−M−M'‐Nacnac Complexes of Group 2 and 12 Metals (Be, Mg, Ca, Zn, Cd, Hg).

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 50, p. 1, doi. 10.1002/chem.202402118

By:

Gosch, Matthew A.;
Wilson, David J. D.

Publication type:

Article

The Perfluoro‐o‐phenylene‐mercury Trimer [Hg(o‐C6F4)]3 – a Textbook Example of Phase‐Dependent Structural Differences.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 46, p. 1, doi. 10.1002/chem.202401575

By:

Giricheva, Nina I.;
Tverdova, Natalya V.;
Otlyotov, Arseniy A.;
Lamm, Jan‐Hendrik;
Girichev, Georgiy V.;
Mitzel, Norbert W.

Publication type:

Article

Stability of the Protactinium(V) Mono‐Oxo Cation Probed by First‐Principle Calculations.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 15, p. 1, doi. 10.1002/chem.202304068

By:

Shaaban, Tamara;
Réal, Florent;
Maurice, Rémi;
Vallet, Valérie

Publication type:

Article

Ca(II) and Yb(II) complexes featuring M(C≡C)4 structural motif: enforced proximity or genuine η2‐bonding?

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 12, p. 1, doi. 10.1002/chem.202303533

By:

Lyubov, Dmitry M.;
Zakaria, Hamza;
Nelyubina, Yulia V.;
Aysin, Rinat R.;
Bukalov, Sergey S.;
Trifonov, Alexander A.

Publication type:

Article

Chalcogen and Hydrogen Bond Team up in Driving Anion⋅⋅⋅Anion Self‐Assembly.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 8, p. 1, doi. 10.1002/chem.202303641

By:

Beccaria, Roberta;
Dhaka, Arun;
Calabrese, Miriam;
Pizzi, Andrea;
Frontera, Antonio;
Resnati, Giuseppe

Publication type:

Article

Halogen Bonding in Brominated BODIPY Crystals: a Crystallographic and Computational Study.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 70, p. 1, doi. 10.1002/chem.202302847

By:

Farfán‐Paredes, Mónica;
Labra‐Vázquez, Pablo;
González‐Antonio, Oscar;
Martínez‐Bourget, Diego;
Guzmán‐Cedillo, Cristian;
Galindo‐Hernández, Aylin;
Romero, Margarita;
Santillan, Rosa;
Farfán, Norberto

Publication type:

Article

Dual Chalcogen‐Bonding Interactions for the Conformational Control of Urea.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 60, p. 1, doi. 10.1002/chem.202302139

By:

Inoue, Takumi;
Ota, Moe;
Amijima, Yui;
Takahashi, Haru;
Hamada, Shohei;
Nakamura, Seikou;
Kobayashi, Yusuke;
Sasamori, Takahiro;
Furuta, Takumi

Publication type:

Article

Through‐Space, Lone‐Pair Promoted Aromatic Substitution: A Relay Mechanism Can Beat Out Direct Activation.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 52, p. 1, doi. 10.1002/chem.202301550

By:

Kazim, Muhammad;
Feng, Zhitao;
Vemulapalli, Srini;
Siegler, Maxime A.;
Chopra, Anant;
Minh Nguyen, Phuong;
Gargiulo Holl, Maxwell;
Guan, Liangyu;
Dudding, Travis;
Tantillo, Dean J.;
Lectka, Thomas

Publication type:

Article

Insight into the Structural and Emissive Behavior of a Three‐Dimensional Americium(III) Formate Coordination Polymer.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 41, p. 1, doi. 10.1002/chem.202300077

By:

Nicholas, Aaron D.;
Arteaga, Ana;
Ducati, Lucas C.;
Buck, Edgar C.;
Autschbach, Jochen;
Surbella, Robert G.

Publication type:

Article

Coordination and Stabilization of a Lithium Ion with a Silylene.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 15, p. 1, doi. 10.1002/chem.202203528

By:

Nazish, Mohd;
Legendre, Christina M.;
Graw, Nico;
Herbst‐Irmer, Regine;
Stalke, Dietmar;
Sankar Dutta, Siddharth;
Lourderaj, Upakarasamy;
Roesky, Herbert W.

Publication type:

Article

Bonding Situation of σ‐E−H Complexes in Transition Metal and Main Group Compounds.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 57, p. 1, doi. 10.1002/chem.202201920

By:

Ríos, Pablo;
Conejero, Salvador;
Fernández, Israel

Publication type:

Article

C−H and Si−H Activation Reactions at Ru/Ga Complexes: A Combined Experimental and Theoretical Case Study on the Ru−Ga Bond.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 54, p. 1, doi. 10.1002/chem.202200887

By:

Muhr, Maximilian;
Bühler, Raphael;
Liang, Hao;
Gilch, Jonas;
Jandl, Christian;
Kahlal, Samia;
Saillard, Jean‐Yves;
Gemel, Christian;
Fischer, Roland A.

Publication type:

Article

Theoretical investigation of functionalized diamond-like carbon with COOH, OH and NH2: a comprehensive DFT-D study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 4, p. 1, doi. 10.1007/s00214-025-03182-9

By:

Brahimi, Nawal;
Moumeni, Hayet;
Nemamcha, Abderrafik;
Boudjahem, Ines;
Zeinalipour-Yazdi, Constantinos D.

Publication type:

Article

QTAIM analysis of the bonding in tri-osmium cluster [(μ-Cl))Os3(μ2-σ,π-CH = CH2)(CO)10].

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 3, p. 1, doi. 10.1007/s00214-025-03177-6

By:

Al‐Karaawi, Ali Abdulhasan Rasool;
Al‐Ibadi, Muhsen Abood Muhsen

Publication type:

Article

Using quantum atomics and machine learning to advance picotechnology.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 10, p. 1, doi. 10.1007/s00214-024-03142-9

By:

MacDougall, Preston J.;
Donthula, Kiran K.

Publication type:

Article

Exploring host–guest interactions of bis(4-nitrophenyl)squaramide with halide anions: a computational investigation in the gas-phase and solution.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 8, p. 1, doi. 10.1007/s00214-024-03137-6

By:

Gholiee, Yasin

Publication type:

Article

Performance of C60 fullerene, pristine, and Si/Al-doped B12N12 fullerenes as potential sensor for dacarbazine drug.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 5, p. 1, doi. 10.1007/s00214-024-03109-w

By:

Maleki, Afsaneh;
Esmaielzadeh, Sheida;
Fakhraee, Sara

Publication type:

Article

A topological analysis of the bonding interaction within the tri-nuclear heterometallic cluster [Mo–Ru–Co(µ3–S)(CO)8(Cp)COOCH3], (Cp = η5-C5H4).

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 4, p. 1, doi. 10.1007/s00214-024-03097-x

By:

Al-Karaawi, Ali Abdulhasan Rasool;
Al-Ibadi, Muhsen Abood Muhsen

Publication type:

Article

Chelating effect of alizarin-oxalate on La3+ and Nd3+ in acidic, basic and neutral medium: a DFT study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 3, p. 1, doi. 10.1007/s00214-024-03094-0

By:

Pati, Anindita;
Kundu, T. K.;
Pal, Snehanshu

Publication type:

Article

QTAIM based descriptors for the classification of acrylates.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 12, p. 1, doi. 10.1007/s00214-023-03034-4

By:

Rincón, David A.;
Escorcia, Ana J.;
Doerr, Markus;
Daza, Martha C.

Publication type:

Article

QTAIM view of Fe...Fe binding within triiron clusters [(μ3-S) Fe3(CO)9(μ3-CO)].

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 11, p. 1, doi. 10.1007/s00214-023-03065-x

By:

Hamza, Noorhan Ali;
Al-Ibadi, Muhsen Abood Muhsen

Publication type:

Article

Electron density analysis on the alpha acidity of nitriles.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 9, p. 1, doi. 10.1007/s00214-023-03022-8

By:

López, José Luis;
Teixeira, Filipe;
Graña, Ana M.;
Mosquera, Ricardo A.

Publication type:

Article

Non-covalent interactions in polymorphs of urea under pressure.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 5, p. 1, doi. 10.1007/s00214-023-02978-x

By:

Padilla-Bernal, Gerardo;
Gutiérrez-Flores, Jorge;
Garza, Jorge;
Vargas, Rubicelia

Publication type:

Article

Antioxidant activity of Hibiscetin and Hibiscitrin: insight from DFT, NCI, and QTAIM.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 3, p. 1, doi. 10.1007/s00214-023-02970-5

By:

Ragi, C.;
Muraleedharan, K.

Publication type:

Article

Pure and Cu, Fe, and Zn-doped CNTs as novel drug carriers for dacarbazine.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 1, p. 1, doi. 10.1007/s00214-022-02948-9

By:

Yazarloo, Sahar;
Zardoost, Mohammad Reza

Publication type:

Article

On the relevance of the electron density analysis for the study of micro-hydration and its impact on the formation of a peptide-like bond.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 7, p. 1, doi. 10.1007/s00214-022-02893-7

By:

Derbali, Imene;
Aroule, Olivier;
Hoffmann, Guillaume;
Thissen, Roland;
Alcaraz, Christian;
Romanzin, Claire;
Zins, Emilie-Laure

Publication type:

Article

The ethanol–metal interaction in bimetallic clusters of Pt and Rh.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 3, p. 1, doi. 10.1007/s00214-022-02877-7

By:

Radael, Graziela N.;
Martinelli, Vinicius;
Pontes, Rodrigo M.

Publication type:

Article

A DFT study of the molecular and electronic structures of cis-dioxidomolybdenum (VI) complex of 8-hydroxyquinoline and 4-benzoyl-3-methyl-1-phenyl-2-pyrazolin-5-one with water.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 2, p. 1, doi. 10.1007/s00214-022-02868-8

By:

Nguyen, Huu Tho;
Bui, Thanh Q.;
Nhat, Pham Vu;
Lan, Do Thi Phuong;
Nhung, Nguyen Thi Ai

Publication type:

Article

Insights into the origin of selectivity for [2+2] cycloaddition step reaction involved in the mechanism of enantioselective reduction of ketones with borane catalyzed by a B-methoxy oxazaborolidine catalyst derived from (–)-β-pinene: an HMDFT and combined topological ELF, NCI and QTAIM study

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 11, p. 1, doi. 10.1007/s00214-021-02848-4

By:

Kettouche, Hichem Sadrik;
Djerourou, Abdelhafid

Publication type:

Article

Copper and neurodegenerative disorders: potential drugs for possible successful treatment.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02776-3

By:

Martínez, Ana;
Vargas, Rubicelia;
Pérez-Figueroa, Sara E.;
Ramos, Estrella

Publication type:

Article

Study of self-assembly system of norfloxacin molecularly imprinted polymers based on simulated design.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 1, p. 1, doi. 10.1007/s00214-020-02712-x

By:

Wang, Xiaoshuang;
Zhao, Wensi;
Liu, Junbo;
Tang, Shanshan;
Jin, Ruifa

Publication type:

Article

Non-conservation of activation energy barriers in the same chemical process: a cooperative (effect) proton transfer on (HF)n molecular aggregates.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 11, p. N.PAG, doi. 10.1007/s00214-020-02681-1

By:

A. Morais, Sara. F. de;
Mundim, Kleber C.;
Ferreira, Daví A. C.

Publication type:

Article

Theoretical study of the adsorption of amantadine on pristine, Al-, Ga-, P-, and As-doped boron nitride nanosheets: a PBC-DFT, NBO, and QTAIM study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 10, p. N.PAG, doi. 10.1007/s00214-020-02672-2

By:

Doust Mohammadi, Mohsen;
Abdullah, Hewa Y.

Publication type:

Article

A DFT/TDDFT and QTAIM based investigation of the titanium-doped Boron-38 cluster.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02647-3

By:

Chopra, Siddheshwar;
Lu, Tian

Publication type:

Article

The formation of H···X hydrogen bond, C···X carbon-halide or Si···X tetrel bonds on the silylene-halogen dimers (X = F or Cl): intermolecular strength, molecular orbital interactions and prediction of covalency

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02644-6

By:

de Oliveira, Boaz Galdino;
Zabardasti, Abedien;
do Rego, Danilo Guimarães;
Pour, Mohsen Mohammad

Publication type:

Article

Analyzing the N–H+...π interactions of protonated tryptophan and phenylalkylamines using QTAIM, NCI, and NBO.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02643-7

By:

Rodrigues-Oliveira, André F.;
Batista, Patrick R.;
Ducati, Lucas C.;
Correra, Thiago C.

Publication type:

Article

Quantitative assessment of intramolecular hydrogen bonds in neutral histidine.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02631-x

By:

Yannacone, Seth F.;
Sethio, Daniel;
Kraka, Elfi

Publication type:

Article

Relativistic effects on the energetic stability of Pb5 clusters.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02622-y

By:

Ferraro, Franklin;
Zapata-Escobar, Andy D.;
Maldonado, Alejandro F.

Publication type:

Article

Carboxymethylcellulose and cellulose xanthate matrices as potential adsorbent material for potentially toxic Cr3+, Cu2+ and Cd2+metal ions: a theoretical study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 6, p. 1, doi. 10.1007/s00214-020-02610-2

By:

Reis, Davi Texeira;
de Aguiar Filho, Sílvio Quintino;
Grotto, Carlos Guilherme Lopes;
Bihain, Murielly Fernanda Ribeiro;
Pereira, Douglas Henrique

Publication type:

Article

An electronic point of view on the inhibition of ALK-5 by bioactive candidates related to cancer.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 5, p. 1, doi. 10.1007/s00214-020-02602-2

By:

Almeida, Michell O.;
Faria, Sergio H. D. M.;
Honorio, Kathia M.

Publication type:

Article

Revisiting the negative dipole moment derivatives of HNgX molecules.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2582-3

By:

Richter, Wagner E.;
Duarte, Leonardo J.;
da Silva, Arnaldo F.;
Bruns, Roy E.

Publication type:

Article

Theoretical design and rotational conformation analysis of molecular bevel gear with triptycene as rotator.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2576-1

By:

Jia, Zishang;
Zhang, Xinyu;
Li, Hui;
Wang, Xueye

Publication type:

Article

Knoevenagel condensation versus Michael addition reaction in ionic-liquid-catalyzed synthesis of hexahydroquinoline: a SMD–DFT study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2565-4

By:

Behjatmanesh-Ardakani, R.;
Safaeian, N.;
Oftadeh, M.;
Fallah-Mehrjardi, M.

Publication type:

Article