Works matching IS 16102940 AND DT 2024 AND VI 30 AND IP 12

Results: 33

Molecular dynamics simulation of heat and mass transfer in a nano-grooved heat pipe: Focusing on filling ratios' effect.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06234-2

By:

Ahmadi, Gholamreza;
Jahangiri, Ali;
Ameri, Mohammad;
Toghraie, Davood

Publication type:

Article

Behavior and mechanism of element dissolution from albite by mannose: experimental and theorical study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06230-6

By:

Zhang, Lei;
Sun, Yu;
Liu, Shengyu;
Guo, Jianying;
Sun, Beilei

Publication type:

Article

Theoretical study on the thermal decomposition mechanism of 2-nitro-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06228-0

By:

Bo, Mengjie;
Cao, Jun;
Ma, Congming;
Ma, Peng

Publication type:

Article

Atomic insights of structural, electronic properties of B, N, P, S, Si-doped fullerenes and lithium ion migration with DFT-D method.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06227-1

By:

Pei, Shengyu;
Li, Jian;
Bai, Zhenquan;
Wang, Chen;
Lv, Xianghong

Publication type:

Article

NO2 properties that affect its reaction with pristine and Pt-doped SnS2: a gas sensor study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06223-5

By:

Abdulsattar, Mudar Ahmed

Publication type:

Article

Theoretical study of the synergistic effect between glyceryl monooleate lubricant and carboxymethylcellulose in reducing the coefficient of friction of water-based drilling fluids.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06221-7

By:

Baruqui, Aline Carvalho;
Nascimento, Regina Sandra Veiga;
Nascimento, Marco Antonio Chaer

Publication type:

Article

Gold nanotube self-assemblage from tubular W2@Au16 cluster.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06220-8

By:

Si, Nguyen Thanh;
Trang, Nguyen Thi Bao;
Nguyen, Minh Tho;
Nhat, Pham Vu

Publication type:

Article

Computational modeling of the Nb4-CO chemisorption process.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06215-5

By:

Costa, Caio Vinícius Sousa;
de Souza Barbosa, Leonardo;
Gargano, Ricardo;
Azevedo, David Lima

Publication type:

Article

Insight into the structural and dynamic properties of novel HSP90 inhibitors through DFT calculations and molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06214-6

By:

Saouli, Ibtissam;
Abrane, Rahma;
Bidjou-Haiour, Chahra;
Boudiba, Sameh

Publication type:

Article

Insights into rare earth element speciation: unraveling sulfate and hydrolysis complexes through DFT calculations.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06213-7

By:

Bertoli, Alexandre C.;
Novaes, Pedro A. A.;
Costa, Luciano T.;
De Almeida, Wagner B.;
Duarte, Hélio A.

Publication type:

Article

Effect of structure and interaction on physicochemical properties of new [Emim][BF3X] complex anion ionic liquids studied by quantum chemistry.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06212-8

By:

Liao, Yuanhao;
Sun, Dongwei;
Tang, Xiaobo;
Han, Sheng;
Dong, Xingzong;
Zhao, Bo;
An, Yu;
Yang, Zhiqiang;
Tang, Nian;
Zeng, Jijun;
Zhang, Wei

Publication type:

Article

Understanding the nature of the adsorption of Zn(II)/Si(IV) phthalocyanines on anatase TiO2 and rutile SnO2.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06211-9

By:

Zambrano-Angulo, Michael;
Cárdenas-Jirón, Gloria

Publication type:

Article

Investigation of structural and electrical properties of electrolyte LaGaO3 for solid oxide fuel cell.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06209-3

By:

Dubey, Anshika;
Pandey, Brijesh Kumar;
Mishra, Pragya;
Srivastava, Priyanshu

Publication type:

Article

Improved energy equations and thermal functions for diatomic molecules: a generalized fractional derivative approach.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06208-4

By:

Eyube, E. S.;
Makasson, C. R.;
Omugbe, E.;
Onate, C. A.;
Inyang, E. P.;
Tahir, A. M.;
Ojar, J. U.;
Najoji, S. D.

Publication type:

Article

Molecular dynamics study of the microstamping of TiAl6V4 alloy.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06207-5

By:

Sun, Xiaohan;
Liu, Weijun;
Yu, Xingfu;
Su, Yong;
Sun, Yufeng;
Liu, Guisheng

Publication type:

Article

Theoretical analysis of photosensitization of DNA by thionine.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06206-6

By:

Leontieva, Svetlana V.;
Kostjukov, Victor V.

Publication type:

Article

Exploring wide gap semiconductor characteristics in α-pinene crystals: insights from density functional theory.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06205-7

By:

Santos, T. A.;
Marques, R. B.;
Silva, A. M.;
Martins, E. P. S.;
Júnior, L. A. Ribeiro;
Júnior, M. L. Pereira;
Macedo-Filho, A.

Publication type:

Article

Exploring structural variances in monatomic metallic glasses using machine learning and molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06204-8

By:

Yang, Chengqiao;
Sun, Minhua

Publication type:

Article

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

Published in:

2024

By:

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

Publication type:

Correction Notice

Pyrazinamide-based Co(II), Ni(II) and Cu(II) complexes: DFT exploration of structure, reactivity properties and in silico ADMET profiles.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06202-w

By:

Samai, Salima;
Direm, Amani;
Parlak, Cemal

Publication type:

Article

Correction to: Aromaticity in cyanuric acid.

Published in:

2024

By:

Pérez-Manríquez, Liliana;
Cabrera, Armando;
Sansores, Luis Enrique;
Salcedo, Roberto

Publication type:

Correction Notice

The effect of the oxygen dangling on the thermoelectric properties of organic Thienoisoindigo single-molecule junction.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06200-y

By:

Ibrahim, Ahmed K.;
Al-Jobory, Alaa A.

Publication type:

Article

A prediction model of insulation strength for gaseous medium considering the effect of external electric field.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06199-2

By:

Wu, Shaobo;
Yang, Shuai;
Luo, Lingyun;
Wu, Rui;
Zhang, Xingyi;
Wang, Hang;
Xiao, Jixiong

Publication type:

Article

First principle calculations of Janus 2D-TiSSe as an anodic electrode in batteries of lithium, sodium, and magnesium ions.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06198-3

By:

Al-Qurashi, Ohoud;
Soliman, Kamal A.;
Lgaz, Hassane;
Safi, Zaki;
Wazzan, Nuha

Publication type:

Article

The molecular structure, electronic properties, and decomposition mechanism of FOX-7 under external electric field were calculated based on density functional theory.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06197-4

By:

Chen, Jun;
Xu, Jiani;
Xiao, Tingting;
Ma, Peng;
Ma, Congming

Publication type:

Article

Revealing the antioxidant properties of alkyl gallates: a novel approach through quantum chemical calculations and molecular docking.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06196-5

By:

Karakuş, Nihat

Publication type:

Article

A computational study of the size effect of SiO2 spherical nanoparticles in water solvent.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06195-6

By:

Pérez-Tovar, Carlos A.;
Hernández-Bravo, Raiza;
Parra, José G.;
Camacho, Nayeli;
Castillo, Jimmy;
Mujica, Vladimiro

Publication type:

Article

Constructing, in silico, molecular self-aggregates and micro-hydrated complexes of oxirene and thiirene.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06193-8

By:

Lande, Dipali N.;
Gejji, Shridhar P.;
Pathak, Rajeev K.

Publication type:

Article

A DFT analysis of the antioxidant capacity of scopolin and scopoletin.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06192-9

By:

Karunarathna, Baggya Sharmali Wickramanayaka;
Gajasinghe, G. M. Supun Tharaka;
Wanniarachchi, Jayamal Damsith;
Govender, K. K.;
Seneweera, Saman

Publication type:

Article

A kinetic and mechanistic study of the self-reaction between two propargyl radicals.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06191-w

By:

Pham, Tien V.;
Nguyen, Nghia T.;
Huong, Tran Thu

Publication type:

Article

Interactions involved in the adsorption of ethylene glycol and 2-hydroxyethoxide on the Au(111) surface: a Density Functional Theory study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06187-6

By:

Avelar, Joana;
Hernández-Esparza, Raymundo;
Garza, Jorge;
Vargas, Rubicelia

Publication type:

Article

Formulation design and performance study of titanium hydride high-power emulsion explosive based on zero oxygen balance.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06182-x

By:

Du, Ming-Ran;
Huang, Yan;
Chen, Chang-Yu;
Xuan, Tian-De;
Li, Wei-Wei;
Yuan, Liang;
Zheng, Bing-Xu

Publication type:

Article

Advances in machine learning methods in copper alloys: a review.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06177-8

By:

Zhang, Yingfan;
Dang, Shu'e;
Chen, Huiqin;
Li, Hui;
Chen, Juan;
Fang, Xiaotian;
Shi, Tenglong;
Zhu, Xuetong

Publication type:

Article

Works matching IS 16102940 AND DT 2024 AND VI 30 AND IP 12

Molecular dynamics simulation of heat and mass transfer in a nano-grooved heat pipe: Focusing on filling ratios' effect.

Behavior and mechanism of element dissolution from albite by mannose: experimental and theorical study.

Theoretical study on the thermal decomposition mechanism of 2-nitro-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Atomic insights of structural, electronic properties of B, N, P, S, Si-doped fullerenes and lithium ion migration with DFT-D method.

NO<sub>2</sub> properties that affect its reaction with pristine and Pt-doped SnS<sub>2</sub>: a gas sensor study.

Theoretical study of the synergistic effect between glyceryl monooleate lubricant and carboxymethylcellulose in reducing the coefficient of friction of water-based drilling fluids.

Gold nanotube self-assemblage from tubular W<sub>2</sub>@Au<sub>16</sub> cluster.

Computational modeling of the Nb4-CO chemisorption process.

Insight into the structural and dynamic properties of novel HSP90 inhibitors through DFT calculations and molecular dynamics simulations.

Insights into rare earth element speciation: unraveling sulfate and hydrolysis complexes through DFT calculations.

Effect of structure and interaction on physicochemical properties of new [Emim][BF<sub>3</sub>X] complex anion ionic liquids studied by quantum chemistry.

Understanding the nature of the adsorption of Zn(II)/Si(IV) phthalocyanines on anatase TiO<sub>2</sub> and rutile SnO<sub>2</sub>.

Investigation of structural and electrical properties of electrolyte LaGaO<sub>3</sub> for solid oxide fuel cell.

Improved energy equations and thermal functions for diatomic molecules: a generalized fractional derivative approach.

Molecular dynamics study of the microstamping of TiAl6V4 alloy.

Theoretical analysis of photosensitization of DNA by thionine.

Exploring wide gap semiconductor characteristics in α-pinene crystals: insights from density functional theory.

Exploring structural variances in monatomic metallic glasses using machine learning and molecular dynamics simulation.

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

Pyrazinamide-based Co(II), Ni(II) and Cu(II) complexes: DFT exploration of structure, reactivity properties and in silico ADMET profiles.

Correction to: Aromaticity in cyanuric acid.

The effect of the oxygen dangling on the thermoelectric properties of organic Thienoisoindigo single-molecule junction.

A prediction model of insulation strength for gaseous medium considering the effect of external electric field.

First principle calculations of Janus 2D-TiSSe as an anodic electrode in batteries of lithium, sodium, and magnesium ions.

The molecular structure, electronic properties, and decomposition mechanism of FOX-7 under external electric field were calculated based on density functional theory.

Revealing the antioxidant properties of alkyl gallates: a novel approach through quantum chemical calculations and molecular docking.

A computational study of the size effect of SiO<sub>2</sub> spherical nanoparticles in water solvent.

Constructing, in silico, molecular self-aggregates and micro-hydrated complexes of oxirene and thiirene.

A DFT analysis of the antioxidant capacity of scopolin and scopoletin.

A kinetic and mechanistic study of the self-reaction between two propargyl radicals.

Interactions involved in the adsorption of ethylene glycol and 2-hydroxyethoxide on the Au(111) surface: a Density Functional Theory study.

Formulation design and performance study of titanium hydride high-power emulsion explosive based on zero oxygen balance.

Advances in machine learning methods in copper alloys: a review.