Journal of molecular modeling

Keyphrases

Publications

volume 30, number 8, 2024

Hue-Phuong Trac, Ming-Chang Lin
Ab initio MO study on direct production of H 2 O, N 2 O and CO 3 from the respective CH 2 OO "Bee-sting-like" attack at H 2 , N 2 and CO 2 . Journal of molecular modeling 30 (8) (2024)
Ana Martínez, Emiliano Perez-Sanchez, Alexis Caballero, Rodrigo Ramírez, Esperanza Quevedo, Diana Salvador-García
PBAT is biodegradable but what about the toxicity of its biodegradation products? Journal of molecular modeling 30 (8) (2024)
Ana Martínez, Emiliano Perez-Sanchez, Alexis Caballero, Rodrigo Ramírez, Esperanza Quevedo, Diana Salvador-García
PBAT is biodegradable but what about the toxicity of its biodegradation products? Journal of molecular modeling 30 (8) (2024)
Zhi-Yuan Qiu, Wen-Guang Li, Qi-Jun Liu, Zheng-Tang Liu
First-principles calculation of structural, electronic, optical, and mechanical properties of SrVO 3 . Journal of molecular modeling 30 (8) (2024)
Hue-Phuong Trac, Ming-Chang Lin
Ab initio MO study on direct production of H 2 O, N 2 O and CO 3 from the respective CH 2 OO "Bee-sting-like" attack at H 2 , N 2 and CO 2 . Journal of molecular modeling 30 (8) (2024)
Caio M Porto, Rene Alfonso Nome, Nelson H Morgon
The influence of basis sets and ansatze building to quantum computing in chemistry. Journal of molecular modeling 30 (8) (2024)
Andrés Cedillo, José-Remy Martínez-Aguilar
The use of constrained methods to analyze the molecular reactivity and to define a new type of pseudo atoms. Journal of molecular modeling 30 (8) (2024)
Ana Martínez, Emiliano Perez-Sanchez, Alexis Caballero, Rodrigo Ramírez, Esperanza Quevedo, Diana Salvador-García
PBAT is biodegradable but what about the toxicity of its biodegradation products? Journal of molecular modeling 30 (8) (2024)
Xudong Liu, Ruyu Zhu, Yongsheng Yang, Ying Xue, Dingguo Xu
Theoretical insights into enantioselective [2 + 1] cyclopropanation reactions of diazo compounds with electron-deficient olefins. Journal of molecular modeling 30 (8) (2024)
Andrés Cedillo, José-Remy Martínez-Aguilar
The use of constrained methods to analyze the molecular reactivity and to define a new type of pseudo atoms. Journal of molecular modeling 30 (8) (2024)
Rana Bilal Ahmad, Abdul Waheed Anwar, Anwar Ali, Tehreem Fatima, Muhammad Moin, Amna Nazir, Asma Batool, Umer Shabir
Pressure-dependent band gap engineering with structural, electronic, mechanical, optical, and thermal properties of CsPbBr 3 : first-principles calculations. Journal of molecular modeling 30 (8) (2024)
Xuan Zhang, Qi-Jun Liu, Fu-Sheng Liu, Zheng-Tang Liu
Predicting the thermal decomposition temperature of energetic materials from a simple model. Journal of molecular modeling 30 (8) (2024)
Hue-Phuong Trac, Ming-Chang Lin
Ab initio MO study on direct production of H 2 O, N 2 O and CO 3 from the respective CH 2 OO "Bee-sting-like" attack at H 2 , N 2 and CO 2 . Journal of molecular modeling 30 (8) (2024)
Mourad Chemek, F I H Rhouma, Marouane Chemek, Zaki Safi, Ammar Kadi, Salem Naili, Nuha Wazzan, Alimi Kamel
Impact of the chemical insertion of the dimethylamino group on the electronic and optical properties of the 4-(methoxyphenyl acetonitrile) monomer (MPA): a DFT theoretical investigation. Journal of molecular modeling 30 (8) (2024)
Pooja Singh, Vikas Kumar, Tae Sung Jung, Jeong Sang Lee, Keun Woo Lee, Jong Chan Hong
Uncovering potential CDK9 inhibitors from natural compound databases through docking-based virtual screening and MD simulations. Journal of molecular modeling 30 (8) (2024)
Laura C Polania, Verónica A Jiménez
Molecular dynamics simulations in pre-polymerization mixtures for peptide recognition. Journal of molecular modeling 30 (8) (2024)
José Cícero Alves Silva, Igor Barden Grillo, Gabriel A Urquiza-Carvalho, Gerd Bruno Rocha
Exploring the electronic structure of knotted proteins: the case of two ornithine transcarbamylase family. Journal of molecular modeling 30 (8) (2024)
Chanchal Kiran Thakur, Fábio G Martins, Chandrabose Karthikeyan, Subhasmita Bhal, Chanakya Nath Kundu, N S Hari Narayana Moorthy, Sérgio F Sousa
In silico-guided discovery and in vitro validation of novel sugar-tethered lysinated carbon nanotubes for targeted drug delivery of doxorubicin. Journal of molecular modeling 30 (8) (2024)
Chanchal Kiran Thakur, Fábio G Martins, Chandrabose Karthikeyan, Subhasmita Bhal, Chanakya Nath Kundu, N S Hari Narayana Moorthy, Sérgio F Sousa
In silico-guided discovery and in vitro validation of novel sugar-tethered lysinated carbon nanotubes for targeted drug delivery of doxorubicin. Journal of molecular modeling 30 (8) (2024)
Andrés Cedillo, José-Remy Martínez-Aguilar
The use of constrained methods to analyze the molecular reactivity and to define a new type of pseudo atoms. Journal of molecular modeling 30 (8) (2024)
Zhihua Yang, Ying Wang, Getao Du, Yonghua Zhan, Wenhua Zhan
Prediction method of pharmacokinetic parameters of small molecule drugs based on GCN network model. Journal of molecular modeling 30 (8) (2024)
Nery Villegas-Escobar
Insights into the variations of kinetic and potential energies in a multi-bond reaction: the reaction electronic flux perspective. Journal of molecular modeling 30 (8) (2024)

volume 30, number 9, 2024

Maxim A Lutoshkin
Theoretical modeling of electronic absorption spectra of ionized species of β-diketones. Journal of molecular modeling 30 (9) (2024)
José Manuel Guevara-Vela, Miguel Gallegos, Tomás Rocha-Rinza, Álvaro Muñoz-Castro, Peter L Rodríguez Kessler, Ángel Martín Pendás
New global minimum conformers for the Pt 19 and Pt 20 clusters: low symmetric species featuring different active sites. Journal of molecular modeling 30 (9) (2024)
Xiao Zhu, Qinghua Yang, Yanmin Zhao, Xiusheng Sheng, Liangzhong Zhang
The effect of strain effect on WS 2 monolayer as a potential delivery carrier for anti-myocardial infarction drug: First-principles study. Journal of molecular modeling 30 (9) (2024)
Zhi-Yuan Qiu, Ya-Le Tao, Qi-Jun Liu, Zheng-Tang Liu
First-principles study of the structure, electronic and optical properties of monolayer ZrX 3 (X = S, Se, Te). Journal of molecular modeling 30 (9) (2024)
Luis I Hernández-Segura, Flor A Olvera-Rubalcava, Roberto Flores-Moreno, Patrizia Calaminici, Andreas M Köster
Exchange-correlation kernel for perturbation dependent auxiliary functions in auxiliary density perturbation theory. Journal of molecular modeling 30 (9) (2024)
Vincent de Paul Zoua, Albert Fouda Atangana, Atud Quiggle Asi, Ismaèl Figapka Pagoré, Simplice Joel Ndendoung Tatsimo, Rahman Abdoul Ntieche
Structural, electronic, and NLO properties of two acridone alkaloîds: DFT and TD-DFT studies. Journal of molecular modeling 30 (9) (2024)
null Nitika, Sandeep Arora, Dharamvir Singh Ahlawat
High-throughput screening on optoelectronic properties of two-dimensional InN/GaN heterostructure from first principles. Journal of molecular modeling 30 (9) (2024)
Yuzhen Li, Yunqing Wang, Zhenmin Liu, Chunping You
Computational study on the Maillard reactions of glucose and galactose with lysine. Journal of molecular modeling 30 (9) (2024)
Wisam Ayad Ahmed Ahmed, Evren Görkem Özdemir, H A Rahnamaye Aliabad
Structural, wide band gap half-metallic, and pressure-dependent thermodynamic predictions of Li 2 TMMgO 6 (TM = V, Nb, and Ta) double perovskites. Journal of molecular modeling 30 (9) (2024)
Ou Liu, Piaoyi Chen, Qinglin Xiao, Chengfeng Yue, Yugang Huang, Guodong Ye
Density functional theory guide for copolymerization mechanism between allyl radical with radicalophile: photo-driven radical mediated [3 + 2] cyclization. Journal of molecular modeling 30 (9) (2024)
Di Cao, Jiannong Cao
Enhanced thermoelectric performance of Hf-doped ZrNiSn: a first principle study. Journal of molecular modeling 30 (9) (2024)
Zhi-Ming Guo, Xi Gang, Xian-Zhen Jia
Computational insights into the structure and decomposition behaviors of 2,4,6-triamino-5-nitropyrimidine-1,3-dioxide under high pressure up to 10 GPa. Journal of molecular modeling 30 (9) (2024)
null Nitika, Sandeep Arora, Dharamvir Singh Ahlawat
Mechanical strain effect on the optoelectronic properties and photocatalysis applications of layered AlN/GaN nanoheterostructure. Journal of molecular modeling 30 (9) (2024)
Tarcisio Silva Melo, Bruno Silva Andrade
Advancing rational pesticide development against Drosophila suzukii: bioinformatics tools and applications-a systematic review. Journal of molecular modeling 30 (9) (2024)
Jihang Du, Baoguo Wang, Yafang Chen, Xinyi Li, Chunguang Wang
Theoretical study of potential energetic material CL-20/DNAN eutectic explosive based on molecular dynamics method. Journal of molecular modeling 30 (9) (2024)
Jianchuan Liu, Haiyan Lin, Xun Li
GMXPolymer: a generated polymerization algorithm based on GROMACS. Journal of molecular modeling 30 (9) (2024)
Tarcisio Silva Melo, Bruno Silva Andrade
Advancing rational pesticide development against Drosophila suzukii: bioinformatics tools and applications-a systematic review. Journal of molecular modeling 30 (9) (2024)
Igo T Lima, Ramon F C Gomes, Edson N C Paura, Patricio F Provasi, Rodrigo Gester, Antonio Rodrigues da Cunha
Exploring the molecular solvatochromism, stability, reactivity, and non-linear optical response of resveratrol. Journal of molecular modeling 30 (9) (2024)
Peter Politzer, Soledad Gutiérrez-Oliva, Timothy Clark, Jane S Murray
Correspondence between the reaction force minimum and the onset of abrupt variations of the kinetic and potential energies in bond dissociation and formation. Journal of molecular modeling 30 (9) (2024)
Oscar Gayraud, Frédéric Guégan
Charge transfer interaction revisited by a Fermi-Dirac derived approach. Journal of molecular modeling 30 (9) (2024)
José Manuel Guevara-Vela, Miguel Gallegos, Tomás Rocha-Rinza, Álvaro Muñoz-Castro, Peter L Rodríguez Kessler, Ángel Martín Pendás
New global minimum conformers for the Pt 19 and Pt 20 clusters: low symmetric species featuring different active sites. Journal of molecular modeling 30 (9) (2024)
Luis I Hernández-Segura, Flor A Olvera-Rubalcava, Roberto Flores-Moreno, Patrizia Calaminici, Andreas M Köster
Exchange-correlation kernel for perturbation dependent auxiliary functions in auxiliary density perturbation theory. Journal of molecular modeling 30 (9) (2024)
José Manuel Guevara-Vela, Miguel Gallegos, Tomás Rocha-Rinza, Álvaro Muñoz-Castro, Peter L Rodríguez Kessler, Ángel Martín Pendás
New global minimum conformers for the Pt 19 and Pt 20 clusters: low symmetric species featuring different active sites. Journal of molecular modeling 30 (9) (2024)
Luis I Hernández-Segura, Flor A Olvera-Rubalcava, Roberto Flores-Moreno, Patrizia Calaminici, Andreas M Köster
Exchange-correlation kernel for perturbation dependent auxiliary functions in auxiliary density perturbation theory. Journal of molecular modeling 30 (9) (2024)
Xin-Yi Li, Bao-Guo Wang, Ya-Fang Chen, Jian-Bo Fu, Ji-Hang Du, Chun-Guang Wang
Molecular dynamics simulation of DNAN/DNB cocrystal PBXs. Journal of molecular modeling 30 (9) (2024)
Si-Jia Lei, Qi-Jun Liu, Fu-Sheng Liu, Zheng-Tang Liu, Wen-Shuo Yuan
First-principle calculations of the electronic, vibrational, and thermodynamic properties of nitrogen-rich salt of 3,6-dinitramino-1,2,4,5-tetrazine [(NH 4 ) 2 (DNAT)]. Journal of molecular modeling 30 (9) (2024)
Ibrar Ali Shah, Muhammad Imran, Fayyaz Hussain, Umbreen Rasheed, Manawwer Alam, Syed Mansoor Ali, Rizwan Wahab, R M A Khalil, Muhammad Fahad Ehsan, Muhammad Shoaib
Theoretical insight into physical characteristics of lead-free perovskites Rb 2 TlSbX 6 (X = Cl, Br, I) for optoelectronic devices. Journal of molecular modeling 30 (9) (2024)
Yuxi Liu, Zhiyuan Yang, Xiaoqian Ju, Baolu Cui, Jingwen Wang, Dechao Wang, Zhiping Chen, Anning Zhou
Molecular simulation of the slurrying mechanism in microplastic semi-coke water slurry. Journal of molecular modeling 30 (9) (2024)