Advertisement

Browse Subject Areas

?

Click through the PLOS taxonomy to find articles in your field.

For more information about PLOS Subject Areas, click here.

Molecular orbitals

Evaluation of dihydropyranocoumarins as potent inhibitors against triple-negative breast cancer: An integrated of in silico, quantum & molecular modeling approaches

Abu Yousuf Hossin, Md Naziur Rahman, Md Mahabub Hasan, Ansarul Karim, Shyikh Ahmed Alif, Naziat Nayel Arshi, Shammi Jahan, Ajoy Kumer

published 03 Dec 2025

Loading metrics information...

Metrics unavailable. Please check back later.

Gap variability upon packing in organic photovoltaics

D. López-Durán, Etienne Plésiat, Michal Krompiec, Emilio Artacho

published 16 Jun 2020

Loading metrics information...

Metrics unavailable. Please check back later.

Structural and molecular basis of angiotensin-converting enzyme by computational modeling: Insights into the mechanisms of different inhibitors

Li Fang, Mingxian Geng, Chunlei Liu, Ji Wang, Weihong Min, Jingsheng Liu

published 18 Apr 2019

Loading metrics information...

Metrics unavailable. Please check back later.

Solid state characterization and theoretical study of non-linear optical properties of a Fluoro-N-Acylhydrazide derivative

Rosemberg F. N. Rodrigues, Leonardo R. Almeida, Florisberto G. dos Santos, Paulo S. Carvalho Jr, Wanderson C. de Souza, Kleber S. Moreira, Gilberto L. B. de Aquino, Clodoaldo Valverde, Hamilton B. Napolitano, Basílio Baseia

published 24 Apr 2017

Loading metrics information...

Metrics unavailable. Please check back later.

Physicochemical and Nonlinear Optical Properties of Novel Environmentally Benign Heterocyclic Azomethine Dyes: Experimental and Theoretical Studies

S. M. Afzal, M. A. N. Razvi, Salman A. Khan, Osman I. Osman, Ahmed H. Bakry, Abdullah M. Asiri

published 15 Sep 2016

Loading metrics information...

Metrics unavailable. Please check back later.

Antioxidant Activities of 4-Methylumbelliferone Derivatives

Yasameen K. Al-Majedy, Ahmed A. Al-Amiery, Abdul Amir H. Kadhum, Abu Bakar Mohamad

published 31 May 2016

Loading metrics information...

Metrics unavailable. Please check back later.

Rapid Removal of Tetrabromobisphenol A by Ozonation in Water: Oxidation Products, Reaction Pathways and Toxicity Assessment

Ruijuan Qu, Mingbao Feng, Xinghao Wang, Qingguo Huang, Junhe Lu, Liansheng Wang, Zunyao Wang

published 02 Oct 2015

Loading metrics information...

Metrics unavailable. Please check back later.

Electron Transport and Nonlinear Optical Properties of Substituted Aryldimesityl Boranes: A DFT Study

Altaf Hussain Pandith, Nasarul Islam

published 05 Dec 2014

Loading metrics information...

Metrics unavailable. Please check back later.

Hybrid RHF/MP2 Geometry Optimizations with the Effective Fragment Molecular Orbital Method

Anders S. Christensen, Casper Steinmann, Dmitri G. Fedorov, Jan H. Jensen

published 18 Feb 2014

Loading metrics information...

Metrics unavailable. Please check back later.

Molecular Features Related to HIV Integrase Inhibition Obtained from Structure- and Ligand-Based Approaches

Luciana L. de Carvalho, Vinícius G. Maltarollo, Emmanuela Ferreira de Lima, Karen C. Weber, Kathia M. Honorio, Albérico B. F. da Silva

published 08 Jan 2014

Loading metrics information...

Metrics unavailable. Please check back later.

Solvent Dependency of the UV-Vis Spectrum of Indenoisoquinolines: Role of Keto-Oxygens as Polarity Interaction Probes

Andrea Coletta, Silvia Castelli, Giovanni Chillemi, Nico Sanna, Mark Cushman, Yves Pommier, Alessandro Desideri

published 26 Sep 2013

Loading metrics information...

Metrics unavailable. Please check back later.

Mapping Enzymatic Catalysis Using the Effective Fragment Molecular Orbital Method: Towards all ab initio Biochemistry

Casper Steinmann, Dmitri G. Fedorov, Jan H. Jensen

published 12 Apr 2013

Loading metrics information...

Metrics unavailable. Please check back later.

The Effective Fragment Molecular Orbital Method for Fragments Connected by Covalent Bonds

Casper Steinmann, Dmitri G. Fedorov, Jan H. Jensen

published 23 Jul 2012

Loading metrics information...

Metrics unavailable. Please check back later.

Advertisement

Create a weekly email alert for: Molecular orbitals

You can change these options by clicking profile then "Alerts and Notifications"