1-20 of 136
Molecular mechanics
Close
Save search
Follow your search
Access your saved searches in your account
Close Modal
Sort by
Journal Articles

Prediction of molecular properties of red iron oxide under universal force field and comparison over general AMBER force field with increased bond length

Available to Purchase
S. Tharani Guru, R. Ramadevi
Journal: AIP Conference Proceedings
AIP Conf. Proc. 3270, 020167 (2025)
https://doi.org/10.1063/5.0262607
Published: April 2025
View articletitled, Prediction of molecular properties of red iron oxide under universal force field and comparison over general AMBER force field with increased bond length
Open the PDF for Prediction of molecular properties of red iron oxide under universal force field and comparison over general AMBER force field with increased bond length in another window
Journal Articles

Study of electronic characteristic of Cis diamine dichloride platine metal complexes using quantum mechanics calculations

Available to Purchase
Tahseen Falih Mahdi, Wisam Shareef Irzooqi
Journal: AIP Conference Proceedings
AIP Conf. Proc. 3303, 070006 (2025)
https://doi.org/10.1063/5.0265636
Published: March 2025
View articletitled, Study of electronic characteristic of Cis diamine dichloride platine metal complexes using quantum mechanics calculations
Open the PDF for Study of electronic characteristic of Cis diamine dichloride platine metal complexes using quantum mechanics calculations in another window
Journal Articles

Implementing an enhanced AR based application for chemistry teaching and learning practice

Available to Purchase
Swati Singh, Amanpreet Kaur
Journal: AIP Conference Proceedings
AIP Conf. Proc. 3227, 040003 (2025)
https://doi.org/10.1063/5.0242402
Published: March 2025
View articletitled, Implementing an enhanced AR based application for chemistry teaching and learning practice
Open the PDF for Implementing an enhanced AR based application for chemistry teaching and learning practice in another window
Journal Articles

Comparative study of thiophene and furan oligomers: Unveiling structural, electronic, and optical properties

Available to Purchase
S. Elhadfi, J. Chenouf, Y. Kensi, B. Fakrach, H. Chadli, A. Rahmani
Journal: AIP Conference Proceedings
AIP Conf. Proc. 3241, 020014 (2024)
https://doi.org/10.1063/5.0247208
Published: December 2024
View articletitled, Comparative study of thiophene and furan oligomers: Unveiling structural, electronic, and optical properties
Open the PDF for Comparative study of thiophene and furan oligomers: Unveiling structural, electronic, and optical properties in another window
Journal Articles

Synthesis, characterization and DFT study of novel xanthate ligand complexes with manganese (II), iron (II), cobalt (II), nickel (II), copper (II), and zinc (II) and their adducts with nitrogen base ligands

Available to Purchase
Mohammed Mahmoud Molla-Babaker, Maher Khalid, Saad E. AL-Mukhtar
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2944, 020018 (2024)
https://doi.org/10.1063/5.0205255
Published: June 2024
View articletitled, Synthesis, characterization and DFT study of novel xanthate ligand complexes with manganese (II), iron (II), cobalt (II), nickel (II), copper (II), and zinc (II) and their adducts with nitrogen base ligands
Open the PDF for Synthesis, characterization and DFT study of novel xanthate ligand complexes with manganese (II), iron (II), cobalt (II), nickel (II), copper (II), and zinc (II) and their adducts with nitrogen base ligands in another window
Journal Articles

Molecular geometry homo-lumo and charge analysis of 2-Chloro-4-pyridinecarbonitrile

Available to Purchase
G. Golding Sheeba, D. Usha, J. Benham, D. David Philip Daniel
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2587, 140033 (2023)
https://doi.org/10.1063/5.0151384
Published: November 2023
View articletitled, Molecular geometry homo-lumo and charge analysis of 2-Chloro-4-pyridinecarbonitrile
Open the PDF for Molecular geometry homo-lumo and charge analysis of 2-Chloro-4-pyridinecarbonitrile in another window
Journal Articles

Adsorption of pollutant gases on pyrolyzed polyacrylonitrile: A study by the density functional theory method

Available to Purchase
O. V. Popova, M. M. Avilova, T. A. Finochenko
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2948, 020040 (2023)
https://doi.org/10.1063/5.0165294
Published: November 2023
View articletitled, Adsorption of pollutant gases on pyrolyzed polyacrylonitrile: A study by the density functional theory method
Open the PDF for Adsorption of pollutant gases on pyrolyzed polyacrylonitrile: A study by the density functional theory method in another window
Journal Articles

In-service high school chemistry teachers' view towards chemistry: Is it a difficult subject?

Available to Purchase
Nur Fitriyana, Heru Pratomo, Antuni Wiyarsi, Marfuatun
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2556, 040016 (2023)
https://doi.org/10.1063/5.0109916
Published: March 2023
View articletitled, In-service high school chemistry teachers' view towards chemistry: Is it a difficult subject?
Open the PDF for In-service high school chemistry teachers' view towards chemistry: Is it a difficult subject? in another window
Journal Articles

Synthesis and characterization of the rccc-isomer of dodecatriazolo-resorcin[4]arene cavitand

Available to Purchase
Manini Nayak, Kanyanjali Samal, Anita Pati
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2740, 060006 (2023)
https://doi.org/10.1063/5.0127510
Published: March 2023
View articletitled, Synthesis and characterization of the rccc-isomer of dodecatriazolo-resorcin[4]arene cavitand
Open the PDF for Synthesis and characterization of the rccc-isomer of dodecatriazolo-resorcin[4]arene cavitand in another window
Journal Articles

Analysis of IR and Raman spectra of Isatin

Available to Purchase
P. Vidhya, V. Sathyanarayanamoorthi, M. Petchiammal, R. Rathinam
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2446, 100012 (2022)
https://doi.org/10.1063/5.0109035
Published: November 2022
View articletitled, Analysis of IR and Raman spectra of Isatin
Open the PDF for Analysis of IR and Raman spectra of Isatin in another window
Journal Articles

Classification of large biomolecular structures by mapping of shape and deformation parameters

Available to Purchase
Andrea Lombardi
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2611, 020013 (2022)
https://doi.org/10.1063/5.0119780
Published: November 2022
View articletitled, Classification of large biomolecular structures by mapping of shape and deformation parameters
Open the PDF for Classification of large biomolecular structures by mapping of shape and deformation parameters in another window
Journal Articles

The effect of temperature on interaction and dynamical study of protease inhibitors as a SARS-CoV-2 potential drug

Available to Purchase
Ayu Octa Damayanti, Mukhammad Asy'ari, Vivitri Dewi Prasasty, Parsaoran Siahaan
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2553, 020031 (2022)
https://doi.org/10.1063/5.0103742
Published: November 2022
View articletitled, The effect of temperature on interaction and dynamical study of protease inhibitors as a SARS-CoV-2 potential drug
Open the PDF for The effect of temperature on interaction and dynamical study of protease inhibitors as a SARS-CoV-2 potential drug in another window
Journal Articles

Preparation and theoretical study of chromium complexes with Cefaxime derivative and corrosion inhibition study

Available to Purchase
Sahar S. Hasan, Nafeesa J. Kadhim, Ahlam M. Farhan
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2394, 040009 (2022)
https://doi.org/10.1063/5.0122171
Published: November 2022
View articletitled, Preparation and theoretical study of chromium complexes with Cefaxime derivative and corrosion inhibition study
Open the PDF for Preparation and theoretical study of chromium complexes with Cefaxime derivative and corrosion inhibition study in another window
Journal Articles

Evaluation of temperature effect on conformation of protein interaction E-cadherin..ADTC5 complex: Molecular dynamic simulation

Available to Purchase
Risky Ade Putra, Dwi Hudiyanti, Pratama Jujur Wibawa, Vivitri Dewi Prasasty, Parsaoran Siahaan
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2638, 040002 (2022)
https://doi.org/10.1063/5.0104026
Published: August 2022
View articletitled, Evaluation of temperature effect on conformation of protein interaction E-cadherin..ADTC5 complex: Molecular dynamic simulation
Open the PDF for Evaluation of temperature effect on conformation of protein interaction E-cadherin..ADTC5 complex: Molecular dynamic simulation in another window
Journal Articles

Theoretical studies of electronic transition characteristics of senstizer molecule dye N3-SnO2 semiconductor interface

Available to Purchase
Nada A. Sabri, Hadi J. M. Al-Agealy
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2437, 020062 (2022)
https://doi.org/10.1063/5.0092345
Published: August 2022
View articletitled, Theoretical studies of electronic transition characteristics of senstizer molecule dye N3-SnO2 semiconductor interface
Open the PDF for Theoretical studies of electronic transition characteristics of senstizer molecule dye N3-SnO2 semiconductor interface in another window
Journal Articles

Predicting the reactivity of dicarboxylic acid azolides upon interaction with nucleophilic and electrophilic agents

Available to Purchase
V. D. Fedotova, M. V. Evstegneeva, Yu. P. Zarubin, P. P. Purygin
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2390, 020017 (2022)
https://doi.org/10.1063/5.0070389
Published: February 2022
View articletitled, Predicting the reactivity of dicarboxylic acid azolides upon interaction with nucleophilic and electrophilic agents
Open the PDF for Predicting the reactivity of dicarboxylic acid azolides upon interaction with nucleophilic and electrophilic agents in another window
Journal Articles

Synthesis and DFT calculation of novel pyrazole derivatives

Available to Purchase
S. Priyanka, S. Sivapriya, D. Sivakumar, M. Gopalakrishnan, M. Seenivasan, H. Manikandan
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2364, 040001 (2021)
https://doi.org/10.1063/5.0063016
Published: September 2021
View articletitled, Synthesis and DFT calculation of novel pyrazole derivatives
Open the PDF for Synthesis and DFT calculation of novel pyrazole derivatives in another window
Journal Articles

Phase behaviour analysis of a benzoic acid homologue: Theoretical study

Available to Purchase
Punyatoya Das, P. Lakshmi Praveen
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2369, 020146 (2021)
https://doi.org/10.1063/5.0060866
Published: September 2021
View articletitled, Phase behaviour analysis of a benzoic acid homologue: Theoretical study
Open the PDF for Phase behaviour analysis of a benzoic acid homologue: Theoretical study in another window
Journal Articles

Exploration of FDA-approved drug interactions with SARS-CoV2 main protease using structure-based virtual screening and MM-GBSA binding free energy methods

Available to Purchase
Fredy Z. Saudale
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2370, 070005 (2021)
https://doi.org/10.1063/5.0062188
Published: September 2021
View articletitled, Exploration of FDA-approved drug interactions with SARS-CoV2 main protease using structure-based virtual screening and MM-GBSA binding free energy methods
Open the PDF for Exploration of FDA-approved drug interactions with SARS-CoV2 main protease using structure-based virtual screening and MM-GBSA binding free energy methods in another window
Journal Articles

LNA substitution for RNA in the application of modified TFO: A molecular dynamics study

Available to Purchase
Vijaya Shri Mall, Rajendra Prasad Ojha, Rakesh Kumar Tiwari
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2352, 020003 (2021)
https://doi.org/10.1063/5.0053454
Published: August 2021
View articletitled, LNA substitution for RNA in the application of modified TFO: A molecular dynamics study
Open the PDF for LNA substitution for RNA in the application of modified TFO: A molecular dynamics study in another window