Works matching DE "ATOMIC charges"

Results: 263

Density Functional Studies of Hydroxychloroquine and Chloroquine Reveals Higher Reactivity and Potential of Anionic Form of Hydroxychloroquine.

Published in:

Macromolecular Symposia, 2023, v. 407, n. 1, p. 1, doi. 10.1002/masy.202100466

By:

Kumar, Harsh;
Sehrawat, Rajeev;
Tyagi, Deepak;
Mittal, Rashmi;
Gupta, Bhupesh;
Pandey, S. P.;
Singh, O. P.;
Sharma, A. K.

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

Insights into the spectral property and electronic structure of di-triphenylaniline-modified monothiophene, dithiophene and thienothiophene.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 9, p. 1, doi. 10.1007/s00214-023-03028-2

By:

Xing, Haowen;
Xue, Bo;
Zhu, Shengbo;
Su, Kehe

Publication type:

Article

Tetradentate square-planar acetylumbelliferone–nickel (II) complex formation: a DFT and TD-DFT study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 9, p. 1, doi. 10.1007/s00214-022-02903-8

By:

Belguidoum, Karima;
Boulmokh, Yamina;
Hamamdia, Fatima Zahra;
Madi, Fatiha;
Nouar, Leila;
Amira-Guebailia, Habiba

Publication type:

Article

Photoexcitation of cresyl violet dye in aqueous solution: TD-DFT study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 12, p. 1, doi. 10.1007/s00214-021-02853-7

By:

Kostjukov, Victor V.

Publication type:

Article

Trans ligand effects on 195Pt NMR shielding constants of square planar Pt(II) complexes.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 9, p. N.PAG, doi. 10.1007/s00214-020-02663-3

By:

Tsipis, Athanassios C.

Publication type:

Article

The ground and first excited states of HoS studied by four-component relativistic KR-MCSCF and KRCI.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2586-z

By:

Yamamoto, Shigeyoshi;
Tatewaki, Hiroshi

Publication type:

Article

A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 12, p. N.PAG, doi. 10.1007/s00214-019-2515-1

By:

Wang, Bin;
Rong, Chunying;
Chattaraj, Pratim K.;
Liu, Shubin

Publication type:

Article

How the water-soluble hemicarcerand incarcerates guests at room temperature decoded with modular simulations.

Published in:

Communications Chemistry, 2021, v. 4, n. 1, p. 1, doi. 10.1038/s42004-021-00469-3

By:

McFerrin, Katherine G.;
Pang, Yuan-Ping

Publication type:

Article

Theoretical research on p‐type doping two‐dimensional GaN based on first‐principles study.

Published in:

International Journal of Energy Research, 2020, v. 44, n. 7, p. 6058, doi. 10.1002/er.5380

By:

Tian, Jian;
Liu, Lei;
Lu, Feifei

Publication type:

Article

Investigation of the relationship between electronic properties and reactivity of 3DOM LaFe1 − xCoxO3 for methane reforming to produce syngas.

Published in:

International Journal of Energy Research, 2019, v. 43, n. 13, p. 7120, doi. 10.1002/er.4736

By:

Zhao, Kun;
Chen, Jing;
Li, Haibin;
Zheng, Anqing;
Huang, Zhen;
Wei, Guoqiang;
Zhao, Zengli;
Wang, Xiaobo

Publication type:

Article

Experimental and DFT-Based Investigation of Structural, Spectroscopic, and Electronic Features of 6-Chloroquinoline.

Published in:

Celal Bayar University Journal of Science, 2023, v. 19, n. 3, p. 271, doi. 10.18466/cbayarfbe.1313229

By:

Köse, Etem;
Bardak, Fehmi

Publication type:

Article

Structural, Quantum Chemical, Spectroscopic (UV, FT-IR, FT-Raman and NMR) and Molecular Docking Studies of Diphenylpyraline Hydrochloride as Antihistaminic Drug.

Published in:

Polycyclic Aromatic Compounds, 2024, v. 44, n. 7, p. 4305, doi. 10.1080/10406638.2023.2247124

By:

Topaloglu, Sebahattin;
Günesdogdu Sagdınç, Seda

Publication type:

Article

Synthesis, X-Ray Structure Analysis, Computational Investigations, and In Vitro Biological Evaluation of New Thiazole-Based Heterocycles as Possible Antimicrobial Agents.

Published in:

Polycyclic Aromatic Compounds, 2024, v. 44, n. 1, p. 261, doi. 10.1080/10406638.2023.2172053

By:

Al-Aizari, Faiz A.;
Ghabbour, Hazem A.;
Kheder, Nabila A.;
Soliman, Saied M.;
Hassan, Mohd. Z.;
Tasqeeruddin, Syed;
Mabkhot, Yahia N.

Publication type:

Article

Theoretical Investigation of 5-Fluorouracil and Tamoxifen Complex – Structural, Spectrum, DFT, ADMET and Docking Simulation.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 10, p. 9443, doi. 10.1080/10406638.2022.2164018

By:

Sukumaran, Sureba;
Zochedh, Azar;
Viswanathan, Thimma Mohan;
Sultan, Asath Bahadur;
Kathiresan, Thandavarayan

Publication type:

Article

Synthesis, Characterization, Spectroscopic, DFT and Molecular Docking Studies of 3-(3,4-Dihydroxyphenyl)-1-Phenyl-3-(Phenylamino)Propan-1-One.

Published in:

Polycyclic Aromatic Compounds, 2022, v. 42, n. 5, p. 2500, doi. 10.1080/10406638.2020.1837190

By:

Rajamani, P.;
Vijayakumar, V.;
Nagaraaj, P.;
Sundaraganesan, N.

Publication type:

Article

A method for modelling polymer electrolyte decomposition during the Li-nucleation process in Li-metal batteries.

Published in:

Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-36271-5

By:

Wu, Liang-Ting;
Andersson, Edvin K. W.;
Hahlin, Maria;
Mindemark, Jonas;
Brandell, Daniel;
Jiang, Jyh-Chiang

Publication type:

Article

Nuclear astrophysics and resonant reactions: Exploring the threshold region with the Trojan Horse Method.

Published in:

International Journal of Modern Physics: Conference Series, 2019, v. 49, p. N.PAG, doi. 10.1142/S2010194519600103

By:

La Cognata, M.;
Cherubini, S.;
Gulino, M.;
Lamia, L.;
Pizzone, R. G.;
Romano, S.;
Spitaleri, C.;
Tumino, A.

Publication type:

Article

Computer simulation of sulfated chitosan derivatives.

Published in:

International Journal of Computational Materials Science & Engineering, 2023, v. 12, n. 1, p. 1, doi. 10.1142/S2047684122500142

By:

Burkhanova, N. J.;
Nurgaliev, I. N.;
Rakhmanova, V. N.;
Rashidova, S. Sh.

Publication type:

Article

The regioselectivity in the gold-catalyzed cycloisomerization of alcohols: a full DFT study on carbene versus non-carbene mechanisms.

Published in:

Research on Chemical Intermediates, 2025, v. 51, n. 1, p. 295, doi. 10.1007/s11164-024-05459-3

By:

Tavakol, Hossein;
Wei, Yin;
Shi, Min

Publication type:

Article

Charge separation by tetrahexahedron-SrTiO/TiO heterojunction as an efficient photocatalyst.

Published in:

Research on Chemical Intermediates, 2016, v. 42, n. 10, p. 7269, doi. 10.1007/s11164-016-2535-6

By:

Afshar, Morteza;
Badiei, Alireza;
Eskandarloo, Hamed;
Mohammadi Ziarani, Ghodsi

Publication type:

Article

Theoretical investigation of the Cl and CH substitutions effect on structural and energy behavior of benzodiazepine.

Published in:

Research on Chemical Intermediates, 2014, v. 40, n. 3, p. 1043, doi. 10.1007/s11164-013-1019-1

By:

El Assyry, Abdeslam;
Benali, Bouziane;
Boucetta, Abdelkhalek;
Mondieig, Denise

Publication type:

Article

Activating dynamic atomic-configuration for single-site electrocatalyst in electrochemical CO2 reduction.

Published in:

Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-40970-y

By:

Hsu, Chia-Shuo;
Wang, Jiali;
Chu, You-Chiuan;
Chen, Jui-Hsien;
Chien, Chia-Ying;
Lin, Kuo-Hsin;
Tsai, Li Duan;
Chen, Hsiao-Chien;
Liao, Yen-Fa;
Hiraoka, Nozomu;
Cheng, Yuan-Chung;
Chen, Hao Ming

Publication type:

Article

In silico and in vitro antioxidant and cytotoxicity evaluation of oxygenated xanthone derivatives.

Published in:

Arabian Journal of Chemistry, 2020, v. 13, n. 1, p. 17, doi. 10.1016/j.arabjc.2017.01.006

By:

Cidade, Honorina;
Rocha, Verónica;
Palmeira, Andreia;
Marques, Cláudia;
Tiritan, Maria Elizabeth;
Ferreira, Helena;
Lobo, José Sousa;
Almeida, Isabel Filipa;
Sousa, Maria Emília;
Pinto, Madalena

Publication type:

Article

Optimized SQE atomic charges for peptides accessible via a web application.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00528-w

By:

Schindler, Ondřej;
Raček, Tomáš;
Maršavelski, Aleksandra;
Koča, Jaroslav;
Berka, Karel;
Svobodová, Radka

Publication type:

Article

Correction to: Optimized SQE atomic charges for peptides accessible via a web application.

Published in:

2021

By:

Schindler, Ondřej;
Raček, Tomáš;
Maršavelski, Aleksandra;
Koča, Jaroslav;
Berka, Karel;
Svobodová, Radka

Publication type:

Correction Notice

Optimized SQE atomic charges for peptides accessible via a web application.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00528-w

By:

Schindler, Ondřej;
Raček, Tomáš;
Maršavelski, Aleksandra;
Koča, Jaroslav;
Berka, Karel;
Svobodová, Radka

Publication type:

Article

Machine learning for the prediction of molecular dipole moments obtained by density functional theory.

Published in:

Journal of Cheminformatics, 2018, v. 10, n. 1, p. 1, doi. 10.1186/s13321-018-0296-5

By:

Pereira, Florbela;
Aires-de-Sousa, João

Publication type:

Article

Prediction of pK(a) values of neutral and alkaline drugs with particle swarm optimization algorithm and artificial neural network.

Published in:

Neural Computing & Applications, 2019, v. 31, n. 12, p. 8297, doi. 10.1007/s00521-018-3956-5

By:

Chen, Bingsheng;
Zhang, Huaijin;
Li, Mengshan

Publication type:

Article

PolaBer: a program to calculate and visualize distributed atomic polarizabilities based on electron density partitioning.

Published in:

Journal of Applied Crystallography, 2014, v. 47, n. 4, p. 1452, doi. 10.1107/S1600576714010838

By:

Krawczuk, Anna;
Pérez, Daniel;
Macchi, Piero

Publication type:

Article

Information-theoretic quantities as effective descriptors of electrophilicity and nucleophilicity in density functional theory.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06116-7

By:

Fu, Jia;
Li, Meng;
Rong, Chunying;
Zhao, Dongbo;
Liu, Shubin

Publication type:

Article

4a,4b-Dihydrophenanthrene → cis-stilbene photoconversion: TD-DFT/DFT study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05824-w

By:

Savchenko, Elizaveta V.;
Kostjukov, Victor V.

Publication type:

Article

Theoretical investigation of adsorption characteristics of typical additives for zinc electroplating.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05686-2

By:

Ri, Song-Kyun;
Kang, Jin-Hyok;
Pak, Myong-Chol;
Ri, Mun-Hyok;
Ri, Chung-Nam;
Choe, Mun-Il;
Ju, Kyong-Sik

Publication type:

Article

Hydrogen physisorption on the (BeO)n, B2H4(Be,Ti), and B6Ti3 metal clusters: a computational study of energies and atomic charges.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-022-05432-0

By:

Vasconcellos, L. C.;
de Carvalho, E. F. V.;
Roberto-Neto, O.

Publication type:

Article

Infrared intensities of (B6C)2-: a true challenge for DFT methods.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05275-9

By:

Richter, Wagner E.;
Duarte, Leonardo J.

Publication type:

Article

Ab initio study of hydrated cesium iodide dimer (CsI)2−/0(H2O)0–6 and the cation size effect on (MI)2−/0(H2O)0–6 (M = Li, Na, K, Cs)

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05091-1

By:

Lu, Liang;
Li, Ren-Zhong;
Xu, Xiao-Yang;
Cheng, Yu

Publication type:

Article

Behaviours of antiviral Oseltamivir in different media: DFT and SQMFF calculations.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04962-3

By:

Vakili, Mohammad;
Romano, Elida;
Darugar, Vahidreza;
Brandán, Silvia Antonia

Publication type:

Article

Quantifying bond strengths via a Coulombic force model: application to the impact sensitivity of nitrobenzene, nitrogen-rich nitroazole, and non-aromatic nitramine molecules.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04669-5

By:

Oliveira, Marco Aurélio Souza;
Oliveira, Roberta Siqueira Soldaini;
Borges, Itamar

Publication type:

Article

Ab initio predictions for the reaction mechanism and orbital topological properties of the formation of Neptunimine, Plutonimine, and its side products.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04424-2

By:

Li, Peng;
Niu, Wenxia;
Wu, Jizhou;
Li, Yuqing;
Liu, Wenliang;
Fu, Yongming;
Xie, Feng;
Wu, Yong;
Ma, Jie

Publication type:

Article

Parameterization of prototype organic small molecules suitable for OPVs and molecular dynamics simulations: the BTT and BPT cases.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-3984-9

By:

García-Ruiz, Karl M.;
Marmolejo-Valencia, Andrés F.;
González-Navejas, Augusto;
Dominguez, Laura;
Amador-Bedolla, Carlos

Publication type:

Article

Benchmark of different charges for prediction of the partitioning coefficient through the hydrophilic/lipophilic index.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 6, p. 1, doi. 10.1007/s00894-018-3692-x

By:

Fizer, Oksana;
Fizer, Maksym;
Sidey, Vasyl;
Studenyak, Yaroslav;
Mariychuk, Ruslan

Publication type:

Article

Curcumin as a potential multiple-target inhibitor against SARS-CoV-2 infection: A detailed interaction study using quantum chemical calculations.

Published in:

Journal of the Serbian Chemical Society, 2023, v. 88, n. 4, p. 381, doi. 10.2298/JSC220921087K

By:

KUMAR, SUMIT

Publication type:

Article

Theoretical determination of the redox electrode potential of cyanidin.

Published in:

Journal of the Serbian Chemical Society, 2016, v. 81, n. 2, p. 177, doi. 10.2298/JSC150715075A

By:

ANDONI, MIHAIELA;
MEDELEANU, MIHAI;
ŞTEFĂNUţ, MARIANA;
CĂTA, ADINA;
IENAŞCU, IOANA;
TĂNASIE, CRISTIAN;
POP, RALUCA

Publication type:

Article

Diversity of Reactions of Isomeric Aminopyridine N-Oxides with Chloronitropyridines: An Experimental and Theoretical Study.

Published in:

Journal of Heterocyclic Chemistry, 2013, v. 50, n. 3, p. 590, doi. 10.1002/jhet.1536

By:

Wolińska, Ewa;
Pucko, Wiesław

Publication type:

Article

Host Dynamics under General-Purpose Force Fields.

Published in:

Molecules, 2023, v. 28, n. 16, p. 5940, doi. 10.3390/molecules28165940

By:

Wang, Xiaohui;
Huai, Zhe;
Sun, Zhaoxi

Publication type:

Article

Synthesis and Characterization of Iron Bispyridine Bisdicyanamide, Fe[C 5 H 5 N] 2 [N(CN) 2 ] 2.

Published in:

Molecules, 2023, v. 28, n. 13, p. 4886, doi. 10.3390/molecules28134886

By:

Henrich, Laura;
Müller, Peter C.;
Hempelmann, Jan;
Mann, Markus;
van Leusen, Jan;
Steinberg, Simon;
Dronskowski, Richard

Publication type:

Article

Computer Analysis of the Inhibition of ACE2 by Flavonoids and Identification of Their Potential Antiviral Pharmacophore Site.

Published in:

Molecules, 2023, v. 28, n. 9, p. 3766, doi. 10.3390/molecules28093766

By:

Bogoyavlenskiy, Andrey;
Alexyuk, Madina;
Alexyuk, Pavel;
Berezin, Vladimir;
Almalki, Faisal A.;
Ben Hadda, Taibi;
Alqahtani, Alaa M.;
Ahmed, Saleh A.;
Dall'Acqua, Stefano;
Jamalis, Joazaizulfazli

Publication type:

Article

Interface Bonding Properties of CrAlSiN-Coated Cemented Carbides Doped with CeO 2 and Y 2 O 3 Rare Earth Oxides.

Published in:

Molecules, 2023, v. 28, n. 8, p. 3584, doi. 10.3390/molecules28083584

By:

Yang, Junru;
Yue, Yanping;
Wang, Yan;
Zhang, Yuekan

Publication type:

Article

Tuning the Biological Activity of PI3K δ Inhibitor by the Introduction of a Fluorine Atom Using the Computational Workflow.

Published in:

Molecules, 2023, v. 28, n. 8, p. 3531, doi. 10.3390/molecules28083531

By:

Pietruś, Wojciech;
Stypik, Mariola;
Zagozda, Marcin;
Banach, Martyna;
Gurba-Bryśkiewicz, Lidia;
Maruszak, Wioleta;
Leniak, Arkadiusz;
Kurczab, Rafał;
Ochal, Zbigniew;
Dubiel, Krzysztof;
Wieczorek, Maciej

Publication type:

Article

A General Picture of Cucurbit[8]uril Host–Guest Binding: Recalibrating Bonded Interactions.

Published in:

Molecules, 2023, v. 28, n. 7, p. 3124, doi. 10.3390/molecules28073124

By:

Sun, Zhaoxi;
He, Qiaole;
Gong, Zhihao;
Kalhor, Payam;
Huai, Zhe;
Liu, Zhirong

Publication type:

Article