Works matching IS 16102940 AND DT 2024 AND VI 30 AND IP 10

Results: 38

Transition from synchronous to asynchronous mechanisms in 1,3-dipolar cycloadditions: a polarizability perspective.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06161-2

By:

Barrales-Martínez, César;
Durán, Rocío;
Jaque, Pablo

Publication type:

Article

Tuning optoelectronic properties of indandione-based D-A materials by malononitrile group acceptors: A DFT and TD-DFT approach.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06159-w

By:

Kushwaha, Pankaj Kumar;
Srivastava, Sunil Kumar

Publication type:

Article

Investigation of structural, elastic, electronic, and optical properties of lead-free double perovskites Cs2XBeBr6 (X = Ge, Sn): a first-principles DFT study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06158-x

By:

Caid, Messaoud;
Rached, Habib;
Rached, Djamel;
Rached, Youcef

Publication type:

Article

Temperature and pressure effects on the decomposition mechanisms of 2,6-diamino-3,5-dinitropyrazine-1-oxide crystal: ab initio molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06156-z

By:

Ji, Jincheng;
Li, Hui;
Zhu, Weihua

Publication type:

Article

Theoretical investigation of potential energetic material CL-20/TNBP co-crystal explosive based on molecular dynamics method.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06154-1

By:

Du, Jihang;
Wang, Baoguo;
Chen, Yafang;
Li, Xinyi;
Wang, Chunguang

Publication type:

Article

Insight from atomistic molecular dynamics simulations into the supramolecular assembly of the aldo-keto reductase from Trypanosoma cruzi.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06153-2

By:

Trujillo, Pablo;
Garavaglia, Patricia;
Alvarez, Guadalupe;
Aduviri, Sebastian;
Domene, Carmen;
Cannata, Joaquín;
Asciutto, Eliana K.;
García, Gabriela A.;
Pickholz, Mónica

Publication type:

Article

Hydrophenoxylation of alkynes by gold catalysts: a mini review.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06152-3

By:

Ramos, Miguel;
Solà, Miquel;
Poater, Albert

Publication type:

Article

Characterization of 1,1- and 1,2-ethenedithiol, elusive compounds of potential astrochemical interest.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06149-y

By:

Lamsabhi, Al Mokhtar;
Mó, Otilia;
Guillemin, Jean-Claude;
Yáñez, Manuel

Publication type:

Article

Intermolecular interactions in water and ethanol solution of ethyl acetate: Raman, DFT, MEP, FMO, AIM, NCI-RDG, ELF, and LOL analyses.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06147-0

By:

Jumabaev, Abduvakhid;
Koyambo-Konzapa, Stève-Jonathan;
Hushvaktov, Hakim;
Absanov, Ahmad;
Khudaykulov, Bekzod;
Holikulov, Utkirjon;
Ernazarov, Zokhid;
Issaoui, Noureddine;
Al-Dossary, Omar M.;
Nsangou, Mama

Publication type:

Article

Effect of confinement on water properties in super-hydrophilic pores using MD simulations with the mW model.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06145-2

By:

Sinha, Vikas Kumar;
Das, Chandan Kumar

Publication type:

Article

Approximate resolutions of the Schrodinger theory applying the WKB approximation for certain diatomic molecular interactions.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06143-4

By:

Reggab, Khalid

Publication type:

Article

A statistical physics–based physicochemical study of l-phenylalanine adsorption on activated carbon.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06142-5

By:

Knani, Salah;
Wjihi, Sarra;
Bouzid, Mohamed;
Silva, Luis Felipe Oliveira;
Oliveira, Marcos Leandro Silva;
Mahmoud, Safwat A.;
Alenazi, Abdulaziz;
Selmi, Ridha;
Alshammari, Abdulmajeed

Publication type:

Article

Reactivity assessment of oligomeric systems associated with crystalline and amorphous cellulose for bioethanol production: a DFT study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06141-6

By:

Camargo, Sâmique K. C. Araujo;
Batagin-Neto, Augusto;
Ventorim, Gustavo;
Camargo, Bruno S.;
Vieira, Fábio H. A.;
Araújo, Cristiane K. C.;
Araújo, Camilla K. C.

Publication type:

Article

Synergistic charge-transfer dynamics of novel D-D-A-π-A framework containing indoline-benzo[d][1,2,3]thiadiazole based push-pull sensitizers: from structural engineering to performance metrics in photovoltaic solar cells.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06140-7

By:

Rabbani, Zobia;
Khan, Muhammad Usman;
Anwar, Abida;
Hassan, Abrar Ul;
Alhokbany, Norah

Publication type:

Article

Energy spectra with the Dirac equation of the q-deformed generalized Pöschl-Teller potential via the Feynman approach for 39K2a3∑u+.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06139-0

By:

Ghobrini, Amina;
Boukabcha, Hocine;
Ami, Ismahane

Publication type:

Article

Cu(β-diketonato)2 bathochromic shifts from the ultraviolet towards the visible region.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06138-1

By:

Conradie, Marrigje M.

Publication type:

Article

On the link between the reaction force constant and conceptual DFT.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06137-2

By:

Cárdenas, Carlos;
Ayers, Paul W.;
Chakraborty, Debajit;
Gómez, Tatiana;
Echeverri, Andrea;
Munoz, Francisco;
Fuentealba, Patricio

Publication type:

Article

Hyperhardness and hypersoftness of atoms and their ions.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06136-3

By:

Zaklika, Jarosław;
Ordon, Piotr;
Komorowski, Ludwik

Publication type:

Article

Hydrogen bonding in 2,2,2-trifluoroethanol.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06135-4

By:

Ng, Soon;
Xie, Yaoming;
Schaefer III, Henry F.

Publication type:

Article

Predicting biological activity and design of 5-HT6 antagonists through assessment of ANN-QSAR models in the context of Alzheimer's disease.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06134-5

By:

de Sousa, Daniel S.;
da Silva, Aldineia P.;
Chiari, Laise P. A.;
de Angelo, Rafaela M.;
de Sousa, Alexsandro G.;
Honorio, Kathia M.;
da Silva, Albérico B. F.

Publication type:

Article

Codoped germanene with 3p and 4p elements elements.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06133-6

By:

Denis, Pablo A.;
Laranjeira, Jose A. S.;
Martins, Nicolas F.;
Sambrano, Julio R.

Publication type:

Article

Computational study of the supramolecular complexation of azocompounds with cucurbit[7]uril: effects on the production and release of free radicals.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06132-7

By:

Forero-Girón, Angie C.;
Gutiérrez-Oliva, Soledad;
López-Alarcón, Camilo;
Herrera, Barbara;
Aliaga, Margarita E.

Publication type:

Article

Analytical potential energy functions for CO+ in its ground and excited electronic states.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06131-8

By:

Araújo, Judith P.;
Ballester, Maikel Y.;
Lugão, Isadora G.;
Silva, Rafael P.;
Martins, Mariana P.

Publication type:

Article

Theoretical study on multi-perspective interaction analysis of ADN and ADN-H2O-CH3OH solutions.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06130-9

By:

Tang, Li;
Wang, Lin-yan;
Han, Jian-hui;
Ye, Ji-fei;
Yuan, Jun

Publication type:

Article

Study on low-rank coal flotation collector screening and performance based on molecular polarity index.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06129-2

By:

Zhang, Lei;
Liu, Shengyu;
Sun, Beilei;
Guo, Jianying;
Li, Bao

Publication type:

Article

Rational analysis of hydrogen bonding interaction in phenazine, 2-hydroxynaphthalene (1:1) cocrystal: from molecular modeling to photophysical properties.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06128-3

By:

Sundareswaran, T.;
Jagan, R.;
Karthikeyan, N.;
Boaz, B. Milton

Publication type:

Article

Comparative computational analysis of orthoconic antiferroelectric liquid crystals: DFT analysis.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06127-4

By:

Garg, Bharti;
Shariq, Mohammad;
Alathlawi, Hussain J.;
Almutib, Eman;
Alshareef, Tasneem H.;
Alzahrani, Ali;
Khan, Mohd Shakir;
Slimani, Y.

Publication type:

Article

Hydroxyl radical-induced C1′-H abstraction reaction of different artificial nucleotides.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06126-5

By:

Jena, N. R.;
Shukla, P. K.

Publication type:

Article

A new dual-functional strategy to desensitize and sense the explosive and toxic 1,3,5-trinitro-1,3,5-triazinane by cyclo[n]carbons (n = 10,14,18).

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06125-6

By:

Chen, Wei;
Wu, Qiong;
Xu, Wei;
Hang, Zusheng;
Zhu, Weihua

Publication type:

Article

Structural, mechanical, electronic, vibrational properties and hydrogen bonding of a novel energetic ionic 5, 5′-dinitroamino-3, 3′-azo-oxadiazole 4, 7-diaminopyridazino [4, 5-c] furoxan salt.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06124-7

By:

Liu, Yu-Shi;
Yuan, Wen-Shuo;
Liu, Qi-Jun;
Liu, Fu-Sheng;
Liu, Zheng-Tang

Publication type:

Article

FEM simulation of SARS-CoV-2 sensing in single-layer graphene-based bionanosensors.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06123-8

By:

Makwana, Manisha

Publication type:

Article

The structural, electronic, optical, thermoelectric, and magnetic properties of the Perovskite PrFeO3: DFT and Monte Carlo simulations.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06122-9

By:

Benyoussef, S.;
Jabar, A.;
Idrissi, S.;
Tahiri, N.;
Bahmad, L.

Publication type:

Article

Optimizing non-fullerene acceptor molecules constituting fluorene core for enhanced performance in organic solar cells: a theoretical methodology.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06120-x

By:

Taouali, Walid;
Alimi, Kamel

Publication type:

Article

Theoretical study of adsorption of gas (CO, CO2, NH3) by metal (Au, Ag, Cu)-doped single-layer WS2.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06118-5

By:

Zhao, Danqi;
Wen, Yang;
Li, Zhiqiang;
Cui, Yan;
Zhao, Yimin;
Lu, Teng-Fei;
He, Ming;
Song, Bo;
Zhang, Zhihua

Publication type:

Article

The origin of selectivity in the trimerization of 1,3-cyclopentadiene from an activation strain perspective.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06117-6

By:

Shamsiev, Ravshan S.;
Dontsenko, Nikolai A.

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

Comparisons between full molecular dynamics simulation and Zhang's multiscale scheme for nanochannel flows.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06115-8

By:

Jiang, Chuntao;
Zhang, Yongbin

Publication type:

Article

Tutton salt (NH4)2Zn(SO4)2(H2O)6: thermostructural, spectroscopic, Hirshfeld surface, and DFT investigations.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06089-7

By:

de Oliveira Neto, João G.;
Viana, Jailton R.;
Abreu, Kamila R.;
da Silva, Luiz F. L.;
Lage, Mateus R.;
Stoyanov, Stanislav R.;
de Sousa, Francisco F.;
Lang, Rossano;
dos Santos, Adenilson O.

Publication type:

Article

Works matching IS 16102940 AND DT 2024 AND VI 30 AND IP 10

Transition from synchronous to asynchronous mechanisms in 1,3-dipolar cycloadditions: a polarizability perspective.

Tuning optoelectronic properties of indandione-based D-A materials by malononitrile group acceptors: A DFT and TD-DFT approach.

Investigation of structural, elastic, electronic, and optical properties of lead-free double perovskites Cs<sub>2</sub>XBeBr<sub>6</sub> (X = Ge, Sn): a first-principles DFT study.

Temperature and pressure effects on the decomposition mechanisms of 2,6-diamino-3,5-dinitropyrazine-1-oxide crystal: ab initio molecular dynamics study.

Theoretical investigation of potential energetic material CL-20/TNBP co-crystal explosive based on molecular dynamics method.

Insight from atomistic molecular dynamics simulations into the supramolecular assembly of the aldo-keto reductase from Trypanosoma cruzi.

Hydrophenoxylation of alkynes by gold catalysts: a mini review.

Characterization of 1,1- and 1,2-ethenedithiol, elusive compounds of potential astrochemical interest.

Intermolecular interactions in water and ethanol solution of ethyl acetate: Raman, DFT, MEP, FMO, AIM, NCI-RDG, ELF, and LOL analyses.

Effect of confinement on water properties in super-hydrophilic pores using MD simulations with the mW model.

Approximate resolutions of the Schrodinger theory applying the WKB approximation for certain diatomic molecular interactions.

A statistical physics–based physicochemical study of l-phenylalanine adsorption on activated carbon.

Reactivity assessment of oligomeric systems associated with crystalline and amorphous cellulose for bioethanol production: a DFT study.

Synergistic charge-transfer dynamics of novel D-D-A-π-A framework containing indoline-benzo[d][1,2,3]thiadiazole based push-pull sensitizers: from structural engineering to performance metrics in photovoltaic solar cells.

Energy spectra with the Dirac equation of the q-deformed generalized Pöschl-Teller potential via the Feynman approach for 39K2a3∑u+.

Cu(β-diketonato)<sub>2</sub> bathochromic shifts from the ultraviolet towards the visible region.

On the link between the reaction force constant and conceptual DFT.

Hyperhardness and hypersoftness of atoms and their ions.

Hydrogen bonding in 2,2,2-trifluoroethanol.

Predicting biological activity and design of 5-HT<sub>6</sub> antagonists through assessment of ANN-QSAR models in the context of Alzheimer's disease.

Codoped germanene with 3p and 4p elements elements.

Computational study of the supramolecular complexation of azocompounds with cucurbit[7]uril: effects on the production and release of free radicals.

Analytical potential energy functions for CO+ in its ground and excited electronic states.

Theoretical study on multi-perspective interaction analysis of ADN and ADN-H<sub>2</sub>O-CH<sub>3</sub>OH solutions.

Study on low-rank coal flotation collector screening and performance based on molecular polarity index.

Rational analysis of hydrogen bonding interaction in phenazine, 2-hydroxynaphthalene (1:1) cocrystal: from molecular modeling to photophysical properties.

Comparative computational analysis of orthoconic antiferroelectric liquid crystals: DFT analysis.

Hydroxyl radical-induced C1′-H abstraction reaction of different artificial nucleotides.

A new dual-functional strategy to desensitize and sense the explosive and toxic 1,3,5-trinitro-1,3,5-triazinane by cyclo[n]carbons (n = 10,14,18).

Structural, mechanical, electronic, vibrational properties and hydrogen bonding of a novel energetic ionic 5, 5′-dinitroamino-3, 3′-azo-oxadiazole 4, 7-diaminopyridazino [4, 5-c] furoxan salt.

FEM simulation of SARS-CoV-2 sensing in single-layer graphene-based bionanosensors.

The structural, electronic, optical, thermoelectric, and magnetic properties of the Perovskite PrFeO<sub>3</sub>: DFT and Monte Carlo simulations.

Optimizing non-fullerene acceptor molecules constituting fluorene core for enhanced performance in organic solar cells: a theoretical methodology.

Theoretical study of adsorption of gas (CO, CO<sub>2</sub>, NH<sub>3</sub>) by metal (Au, Ag, Cu)-doped single-layer WS<sub>2</sub>.

The origin of selectivity in the trimerization of 1,3-cyclopentadiene from an activation strain perspective.

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

Comparisons between full molecular dynamics simulation and Zhang's multiscale scheme for nanochannel flows.

Tutton salt (NH<sub>4</sub>)<sub>2</sub>Zn(SO<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>6</sub>: thermostructural, spectroscopic, Hirshfeld surface, and DFT investigations.