Works matching DE "ATOMIC charges"

Results: 269

The Coordination of Lanthanide Atoms with Stone–Wales Defects on Graphene: A Cluster DFT Analysis Using ECP Pseudopotentials.

Published in:

Surfaces (2571-9637), 2025, v. 8, n. 2, p. 32, doi. 10.3390/surfaces8020032

By:

Basiuk, Vladimir A.;
Basiuk, Elena V.

Publication type:

Article

Electronegativity provides the relationship between formal charge, oxidation state, and actual charge.

Published in:

Foundations of Chemistry, 2023, v. 25, n. 1, p. 5, doi. 10.1007/s10698-022-09447-6

By:

Viswanathan, Balakrishnan;
Gulam Razul, M. Shajahan

Publication type:

Article

Hydrogen bonds in active sites.

Published in:

Nature, 1985, p. 228, doi. 10.1038/314228a0

By:

Galloway, John

Publication type:

Article

Influence of Iodine Merz–Singh–Kollman Radius on the Calculated Charges and Hydration Free Energies of Iodinated Molecules.

Published in:

Journal of Computational Biophysics & Chemistry, 2024, v. 23, n. 4, p. 481, doi. 10.1142/S2737416523500722

By:

Fortuna, Andreia;
Suzano, Pedro M. S.;
Machuqueiro, Miguel;
Costa, Paulo J.

Publication type:

Article

Computing Protein pKas Using the TABI Poisson–Boltzmann Solver.

Published in:

Journal of Computational Biophysics & Chemistry, 2021, v. 20, n. 2, p. 175, doi. 10.1142/S2737416520420065

By:

Chen, Jiahui;
Hu, Jingzhen;
Xu, Yongjia;
Krasny, Robert;
Geng, Weihua

Publication type:

Article

Comparison of Electrostatic Potential Obtained From Different Atomic Point Charges Calculation Methods for a Large Set of Molecules.

Published in:

Journal of Computational Biophysics & Chemistry, 2021, v. 20, n. 1, p. 13, doi. 10.1142/S2737416521500010

By:

Emirik, Mustafa;
Yılmaz, Sevil Savaşkan

Publication type:

Article

基于原子电荷计算隐式溶剂下的甲硫氨酸电荷转移.

Published in:

Journal of Jilin University (Science Edition) / Jilin Daxue Xuebao (Lixue Ban), 2019, v. 57, n. 3, p. 663, doi. 10.13413/j.cnki.jdxblxb.2018237

By:

祝颖;
陈洪斌

Publication type:

Article

Атомный состав, структура и электронное строение сплавов Гейслера TiCo2-xSn (x = 0, 1)

Published in:

Metallophysics & Advanced Technologies / Metallofizika i Novejsie Tehnologii, 2019, v. 41, n. 10, p. 1261, doi. 10.15407/mfint.41.10.1261

By:

Уваров, В. Н.;
Уваров, Н. В.

Publication type:

Article

ニューラルネットワークを用いた電場中でのイオン挙動計算手法の開発：アモルファスリン酸リチウム中でのイオン伝導への応用.

Published in:

Journal of the Japan Society of Powder & Powder Metallurgy / Funtai Oyobi Fummatsu Yakin, 2023, v. 70, n. 12, p. 486, doi. 10.2497/jjspm.23-00043

By:

清水康司;
大塚竜慈;
渡邉聡

Publication type:

Article

Theoretical investigation of the conformational preference and spectroscopic analysis of cinnamoyl chloride and cinnamide.

Published in:

Kuwait Journal of Science, 2024, v. 51, n. 3, p. 1, doi. 10.1016/j.kjs.2024.100232

By:

Fadl, Fatima;
Abdalla, Sahar;
Umar, Yunusa;
Ishaq, Abdurrahman

Publication type:

Article

Computer simulation of the heat-resistant polyimides ULTEM™ and EXTEM™ with the use of GROMOS53a6 and AMBER99 force fields.

Published in:

Polymer Science -- Series A, 2014, v. 56, n. 4, p. 558, doi. 10.1134/S0965545X14040063

By:

Fal'kovich, S.;
Larin, S.;
Nazarychev, V.;
Volgin, I.;
Gurtovenko, A.;
Lyulin, A.;
Lyulin, S.

Publication type:

Article

Intramolecular Path Determination of Active Electrons on Push‐Pull Oligocarbazole Dyes‐Sensitized Solar Cells.

Published in:

ChemistryOpen, 2019, v. 8, n. 5, p. 580, doi. 10.1002/open.201800224

By:

Trabelsi, Salma;
Kouki, Nouha;
Seydou, Mahamadou;
Maurel, François;
Tangour, Bahoueddine

Publication type:

Article

Modeling of Quinoacridinium Derivatives as Antitumor Agents using a QSAR analysis.

Published in:

Indonesian Journal of Pharmacy / Majalah Farmasi Indonesia, 2019, v. 30, n. 3, p. 167, doi. 10.14499/indonesianjpharm30iss3pp167

By:

Hadanu, Ruslin

Publication type:

Article

The role of distributed atomic point charges and polarizabilities of solvent molecules on one‐ and two‐photon absorption spectra of aqueous p‐nitroaniline.

Published in:

Journal of the Chinese Chemical Society, 2021, v. 68, n. 3, p. 429, doi. 10.1002/jccs.202000439

By:

Lu, Shih‐I;
Wang, Bo‐Cheng

Publication type:

Article

The anti-distortive polaron as an alternative mechanism for lattice-mediated charge trapping.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-56791-0

By:

Hassani, Hamideh;
Bousquet, Eric;
He, Xu;
Partoens, Bart;
Ghosez, Philippe

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

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

Published in:

Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-54552-z

By:

Polestshuk, Pavel

Publication type:

Article

Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors.

Published in:

Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-48567-9

By:

Gallegos, Miguel;
Vassilev-Galindo, Valentin;
Poltavsky, Igor;
Martín Pendás, Ángel;
Tkatchenko, Alexandre

Publication type:

Article

The Acid Strength of the Lewis-Brønsted Superacids -- A QSPR Study.

Published in:

Molecular Informatics, 2019, v. 38, n. 8/9, p. 1, doi. 10.1002/minf.201800113

By:

Sosnowska, Anita;
Brzeski, Jakub;
Skurski, Piotr;
Puzyn, Tomasz

Publication type:

Article

High-quality and universal empirical atomic charges for chemoinformatics applications.

Published in:

Journal of Cheminformatics, 2015, v. 7, p. 1, doi. 10.1186/s13321-015-0107-1

By:

Geidl, Stanislav;
Bouchal, Tomáš;
Raèek, Tomáš;
Vaøeková, Radka Svobodová;
Hejret, Václav;
Křenek, Aleš;
Abagyan, Ruben;
Koèa, Jaroslav

Publication type:

Article

AtomicChargeCalculator: interactive web-based calculation of atomic charges in large biomolecular complexes and drug-like molecules.

Published in:

Journal of Cheminformatics, 2015, v. 7, p. 1, doi. 10.1186/s13321-015-0099-x

By:

Ionescu, Crina-Maria;
Sehnal, David;
Falginella, Francesco L.;
Pant, Purbaj;
Pravda, Lukáš;
Bouchal, Tomáš;
Vařeková, Radka Svobodová;
Geidl, Stanislav;
Koča, Jaroslav

Publication type:

Article

QM quality atomic charges for proteins.

Published in:

2014

By:

Geidl, Stanislav;
Ionescu, Crina-Maria;
Vařeková, Radka Svobodová;
Koča, Jaroslav

Publication type:

Abstract

Predicting pKa values from EEM atomic charges.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-18

By:

Vařeková, Radka Svobodová;
Geidl, Stanislav;
Ionescu, Crina-Maria;
Skřehota, Ondřej;
Bouchal, Tomáš;
Sehnal, David;
Abagyan, Ruben;
Koča, Jaroslav

Publication type:

Article

Comparison Between Dimethoxy Chalcone and Its Dinitro Pyrazoline by Their Computational Prediction.

Published in:

Oriental Journal of Chemistry, 2024, v. 40, n. 4, p. 1067, doi. 10.13005/ojc/400418

By:

R., Subha;
N., Ingarsal

Publication type:

Article

QSPR STUDY OF THE SOLUTE POLARITY PARAMETER IN REVERSED-PHASE LIQUID CHROMATOGRAPHY USING PARTIAL LEAST SQUARES AND ARTIFICIAL NEURAL NETWORK.

Published in:

Journal of Liquid Chromatography & Related Technologies, 2013, v. 36, n. 1, p. 127, doi. 10.1080/10826076.2011.644056

By:

Dashtbozorgi, Zahra

Publication type:

Article

Multiple Bonding in AeN− (Ae=Ca, Sr, Ba).

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 34, p. 1, doi. 10.1002/chem.202400714

By:

Cui, Li‐Juan;
Liu, Yu‐Qian;
Wang, Meng‐Hui;
Yan, Bing;
Pan, Sudip;
Cui, Zhong‐Hua;
Frenking, Gernot

Publication type:

Article

In‐Situ Electronegativity and the Bridging of Chemical Bonding Concepts.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 72, p. 18156, doi. 10.1002/chem.202103477

By:

Racioppi, Stefano;
Rahm, Martin

Publication type:

Article

N−X⋅⋅⋅O−N Halogen Bonds in Complexes of N‐Haloimides and Pyridine‐N‐oxides: A Large Data Set Study.

Published in:

Angewandte Chemie, 2023, v. 135, n. 34, p. 1, doi. 10.1002/ange.202307372

By:

Puttreddy, Rakesh;
Rautiainen, J. Mikko;
Yu, Shilin;
Rissanen, Kari

Publication type:

Article

Innenrücktitelbild: Atomically Local Electric Field Induced Interface Water Reorientation for Alkaline Hydrogen Evolution Reaction (Angew. Chem. 26/2023).

Published in:

Angewandte Chemie, 2023, v. 135, n. 26, p. 1, doi. 10.1002/ange.202306120

By:

Cai, Chao;
Liu, Kang;
Zhang, Long;
Li, Fangbiao;
Tan, Yao;
Li, Pengcheng;
Wang, Yanqiu;
Wang, Maoyu;
Feng, Zhenxing;
Motta Meira, Debora;
Qu, Wenqiang;
Stefancu, Andrei;
Li, Wenzhang;
Li, Hongmei;
Fu, Junwei;
Wang, Hui;
Zhang, Dengsong;
Cortés, Emiliano;
Liu, Min

Publication type:

Article

Precisely Constructed Silver Active Sites in Gold Nanoclusters for Chemical Fixation of CO2.

Published in:

Angewandte Chemie, 2021, v. 133, n. 19, p. 10667, doi. 10.1002/ange.202100071

By:

Li, Guangjun;
Sui, Xin;
Cai, Xiao;
Hu, Weigang;
Liu, Xu;
Chen, Mingyang;
Zhu, Yan

Publication type:

Article

Titanium Germylidenes.

Published in:

Angewandte Chemie, 2021, v. 133, n. 8, p. 3997, doi. 10.1002/ange.202015704

By:

Lee, Vladimir Ya.;
Sakai, Ryo;
Takanashi, Kazunori;
Gapurenko, Olga A.;
Minyaev, Ruslan M.;
Gornitzka, Heinz;
Sekiguchi, Akira

Publication type:

Article

DeepChargePredictor: a web server for predicting QM-based atomic charges via state-of-the-art machine-learning algorithms.

Published in:

Bioinformatics, 2021, v. 37, n. 22, p. 4255, doi. 10.1093/bioinformatics/btab389

By:

Wang, Jike;
Sun, Huiyong;
Chen, Jiawen;
Jiang, Dejun;
Wang, Zhe;
Wu, Zhenxing;
Chen, Xi;
Cao, Dongsheng;
Hou, Tingjun

Publication type:

Article

SEMIEMPIRICAL QUANTUM CHEMICAL AND AB INTIO STUDY OF Co(II), Ni(II),Cu(II) AND Zn(II) COMPLEXES WITH THE AZO DYE DERIVED FROM 4-AMINO ANTIPYRINE AND 2,4-DIHYDROXY ACETOPHEONE.

Published in:

Natural Science & Advanced Technology Education, 2021, v. 30, n. 6, p. 586, doi. 10.53656/nat2021-6.03

By:

Chaulia, Satya Narayan

Publication type:

Article

Why DFT‐Based Tight Binding Gives a Better Representation of the Potential at Metal‐Solution Interfaces than DFT Does.

Published in:

ChemElectroChem, 2023, v. 10, n. 20, p. 1, doi. 10.1002/celc.202300230

By:

Quaino, Paola;
Nuñez, José Luis;
Aradi, Bálint;
van der Heide, Tammo;
Santos, Elizabeth;
Schmickler, Wolfgang

Publication type:

Article

Theoretical Examination of the Usability of Some Benzimidazole Derivatives as Active Pharmaceutical Ingredient in the Treatment of Multiple Sclerosis.

Published in:

Russian Journal of General Chemistry, 2024, v. 94, n. 9, p. 2392, doi. 10.1134/S1070363224090196

By:

İslamoğlu, F.

Publication type:

Article

Silicon-, Nitrogen-Doped Single-Walled Carbon Nanotubes as Oxygen Reduction Reaction Catalysts.

Published in:

Russian Journal of General Chemistry, 2022, v. 92, n. 11, p. 2458, doi. 10.1134/S1070363222110305

By:

Kuzmin, A. V.;
Shainyan, B. A.

Publication type:

Article

Designing the structure of cationic star-shaped trimeric surfactants most active in micelle formation using molecular connectivity indices.

Published in:

Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-58854-6

By:

Mozrzymas, Anna

Publication type:

Article

Melanoma Cancer Evaluation with ADME and Molecular Docking Analysis, DFT Calculations of (E)-methyl 3-(1-(4-methoxybenzyl)-2,3-dioxoindolin-5-yl)-acrylate Molecule.

Published in:

Journal of the Institute of Science & Technology / Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2024, v. 14, n. 3, p. 1186, doi. 10.21597/jist.1467666

By:

GÖREN, Kenan;
BAĞLAN, Mehmet;
YILDIKO, Ümit

Publication type:

Article

Meta-Siyanobenzil-Sübstitüentli NHC İçeren Yeni Pd(II)PPh3 Kompleksi: Kristal Yapı ve Hesaplamalı Çalışmalar.

Published in:

Journal of the Institute of Science & Technology / Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2022, v. 12, n. 4, p. 2188, doi. 10.21597/jist.1160050

By:

ŞEN YÜKSEL, Betül

Publication type:

Article

A Theoretical Study of 2-hydroxyethyl Substituted NHC Precursors Containing ortho–, meta– and para– methylbenzyl: Global Reactivity Descriptors and Prediction of Biological Activities.

Published in:

Journal of the Institute of Science & Technology / Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2021, v. 11, n. 1, p. 258, doi. 10.21597/jist.756249

By:

CELEPCİ, Duygu BARUT

Publication type:

Article

Benzotiyazol ve 1,3,4-Tiyadiazol İçeren Tek Kristalin Sentezi ve Teorik Olarak İncelenmesi.

Published in:

Journal of the Institute of Science & Technology / Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2019, v. 9, n. 4, p. 2105, doi. 10.21597/jist.545085

By:

KARAKURT, Tuncay;
TAHTACI, Hakan;
ER, Mustafa

Publication type:

Article

Photocatalytic Degradation of Profenofos and Triazophos Residues in the Chinese Cabbage, Brassica chinensis, Using Ce-Doped TiO2.

Published in:

Catalysts (2073-4344), 2019, v. 9, n. 3, p. 294, doi. 10.3390/catal9030294

By:

Liu, Xiangying;
Zhan, You;
Zhang, Zhongqin;
Pan, Lang;
Hu, Lifeng;
Liu, Kailin;
Zhou, Xuguo;
Bai, Lianyang

Publication type:

Article

RHF AND DFT STUDY OF THE OPTIMIZED MOLECULAR STRUCTURE AND ATOMIC CHARGE DISTRIBUTION OF PENTACENE.

Published in:

Bayero Journal of Pure & Applied Sciences, 2015, v. 8, n. 2, p. 68, doi. 10.4314/bajopas.v8i2.12

By:

Galadanci, G. S. M.;
Chifu, E. Ndikilar;
Safana, A. A.;
Sabiu, S. A

Publication type:

Article

First-Principles Calculation and Analysis of the Magnetic and Mechanical Properties of Mo 2 C with Vacancy Defects and Substitutional Doping.

Published in:

Crystals (2073-4352), 2025, v. 15, n. 1, p. 33, doi. 10.3390/cryst15010033

By:

Qing, Xiaoliang;
Guo, Jing;
Liu, Xiaoxiao;
Zhang, Qian;
Kaid, Tammam;
Outterside, Nathan;
Tang, Cong;
Wang, Li;
Yang, Qingxiang;
Ren, Xuejun

Publication type:

Article

First-Principles Electronic-Structure Study of Graphene Decorated with 4 d -Transition Atoms.

Published in:

Crystals (2073-4352), 2021, v. 11, n. 1, p. 29, doi. 10.3390/cryst11010029

By:

Hu, Ran;
Zhang, Wei-Chao;
Sun, Wei-Feng

Publication type:

Article

Atomic Charges and Chemical Bonding in Y-Ga Compounds.

Published in:

Crystals (2073-4352), 2018, v. 8, n. 2, p. 99, doi. 10.3390/cryst8020099

By:

Grin, Yuri;
Fedorchuk, Anatolij;
Faria, Rodolfo J.;
Wagner, Frank R.

Publication type:

Article

Numerical study of limits of neoclassical theory in the plateau regime in the presence of impurities.

Published in:

Contributions to Plasma Physics, 2024, v. 64, n. 3, p. 1, doi. 10.1002/ctpp.202300066

By:

Iorio, Riccardo Nicolò;
Kiviniemi, T. P.;
Hirvijoki, E.;
Chône, L.;
Janhunen, S.;
Albert, F.;
Leerink, S.

Publication type:

Article

Determining the charge distribution and the direction of bond cleavage with femtosecond anisotropic x-ray liquidography.

Published in:

Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-28168-0

By:

Heo, Jun;
Kim, Jong Goo;
Choi, Eun Hyuk;
Ki, Hosung;
Ahn, Doo-Sik;
Kim, Jungmin;
Lee, Seonggon;
Ihee, Hyotcherl

Publication type:

Article

Theoretical Study of closo -Borate Anions [B n H n ] 2− (n = 5–12): Bonding, Atomic Charges, and Reactivity Analysis.

Published in:

Symmetry (20738994), 2021, v. 13, n. 3, p. 464, doi. 10.3390/sym13030464

By:

Klyukin, Ilya N.;
Vlasova, Yulia S.;
Novikov, Alexander S.;
Zhdanov, Andrey P.;
Zhizhin, Konstantin Y.;
Kuznetsov, Nikolay T.;
Bodo, Enrico

Publication type:

Article

Efficient Degradation of Carbendazim by Ferrate(VI) Oxidation under Near-Neutral Conditions.

Published in:

Sustainability (2071-1050), 2022, v. 14, n. 20, p. N.PAG, doi. 10.3390/su142013678

By:

Li, Yu;
Cheng, Hefa

Publication type:

Article