المؤلفون: Shaikh, Abdul Rajjak, Vidal López, Anna, Brotons Rufes, Artur, Pajski, Jason J., Zafar, Sadain, Mahmood, Raisul Awal, Khan, Muhammad Usman, Poater Teixidor, Albert, Chawla, Mohit, Cavallo, Luigi

المساهمون: Agencia Estatal de Investigación

المصدر: Results in Surfaces and Interfaces, 2024, vol. 14, art.núm. 100175 ; Articles publicats (D-Q)

مصطلحات موضوعية: Química verda, Green chemistry, Teoria del funcional de densitat -- Simulació per ordinador, Dinàmica molecular -- Simulació per ordinador, Density functionals -- Computer simulation, Molecular dynamics -- Computer simulation

وصف الملف: application/pdf

Relation: info:eu-repo/semantics/altIdentifier/issn/2666-8459; PID2021-127423NB-I00; info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-127423NB-I00/ES/CATALISIS PREDICTIVA PARA CAMBIAR EL ODEN SECUENCIAL ENTRE EXPERIMENTOS I CALCULOS/; http://hdl.handle.net/10256/25105

الاتاحة: http://hdl.handle.net/10256/25105

المؤلفون: Shaikh, Abdul Rajjak, Posada-Pérez, Sergio, Brotons-Rufes, Artur, Pajski, Jason J., Vajiha, Kumar, Gulshan, Mateen, Ayesha, Poater, Albert, Solà, Miquel, Chawla, Mohit, Cavallo, Luigi

المساهمون: KAUST Catalysis Center (KCC), Physical Science and Engineering (PSE) Division, Chemical Science Program, STEMskills Research and Education Lab Private Limited, Faridabad 121002, Haryana, India, Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, c/ Maria Aurèlia Capmany 69, 17003 Girona, Catalonia, Spain, Department of Chemistry, East Carolina University, Greenville, NC 27858, USA, vignans foundation for science technology and research Vadlamudi, Guntur-522213, Andhra Pradesh, India, Department of Chemistry, MMEC, Maharishi Markandeshwar (Deemed to be University), Mullana, Haryana, India, Department of Clinical Laboratory Science, College of Applied Medical Science, King Saud University, Riyadh, Saudi Arabia

وصف الملف: application/pdf; application/vnd.openxmlformats-officedocument.wordprocessingml.document

Relation: https://linkinghub.elsevier.com/retrieve/pii/S0167732222020979; Shaikh, A. R., Posada-Pérez, S., Brotons-Rufes, A., Pajski, J. J., Vajiha, Kumar, G., Mateen, A., Poater, A., Solà, M., Chawla, M., & Cavallo, L. (2022). Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined density functional theory and molecular dynamics study. Journal of Molecular Liquids, 367, 120558. https://doi.org/10.1016/j.molliq.2022.120558; 2-s2.0-85140092108; Journal of Molecular Liquids; 120558; http://hdl.handle.net/10754/685274; 367

الاتاحة: http://hdl.handle.net/10754/685274
https://doi.org/10.1016/j.molliq.2022.120558

المؤلفون: Shaikh, Abdul Rajjak, Posada-Pérez, Sergio, Brotons Rufes, Artur, Pajski, Jason J., Kumar, Gulshan, Hussain, Vajiha, Mateen, Ayesha, Poater Teixidor, Albert, Solà i Puig, Miquel, Chawla, Mohit, Cavallo, Luigi

المساهمون: Agencia Estatal de Investigación

المصدر: © Journal of Molecular Liquids, 2022, vol. 367, núm. Part B, p. 120558 ; Articles publicats (D-Q) ; Shaikh, Abdul Rajjak Posada-Pérez, Sergio Brotons Rufes, Artur Pajski, Jason J. Kumar, Gulshan Hussain, Vajiha Mateen, Ayesha Poater Teixidor, Albert Solà i Puig, Miquel Chawla, Mohit Cavallo, Luigi 2022 Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined Density Functional Theory and Molecular Dynamic simulations study Journal of Molecular Liquids 367 Part B 120558

مصطلحات موضوعية: Teoria del funcional de densitat -- Simulació per ordinador, Dinàmica molecular -- Simulació per ordinador, Density functionals -- Computer simulation, Molecular dynamics -- Computer simulation

وصف الملف: application/pdf

Relation: info:eu-repo/semantics/altIdentifier/issn/0167-7322; info:eu-repo/semantics/altIdentifier/eissn/1873-3166; PID2020-13711GB-I00; PGC2018-097722-B-I00; info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-097722-B-I00/ES/REDESCUBRIMIENTO IN SILICO DE MECANISMOS ASISTIDOS DUALES DE LA CATALISIS MONOMETALICA: HACIA EL TRABAJO EN CONDICIONES SUAVES/; http://hdl.handle.net/10256/22307

الاتاحة: http://hdl.handle.net/10256/22307

المؤلفون: Tubergen, Michael J., Conrad, Andrew R., Chavez, Roberto E., Hwang, Injung, Suenram, Richard D., Pajski, Jason J., Pate, Brooks H.

المصدر: Journal of Molecular Spectroscopy ; volume 251, issue 1-2, page 330-338 ; ISSN 0022-2852

الاتاحة: http://dx.doi.org/10.1016/j.jms.2008.03.020
https://api.elsevier.com/content/article/PII:S0022285208001185?httpAccept=text/xml
https://api.elsevier.com/content/article/PII:S0022285208001185?httpAccept=text/plain

المؤلفون: Suenram, R. D., Pajski, Jason J., Neill, Justin L., Pate, Brooks H., Tubergen, Michael J.

وصف الملف: image/gif; application/vnd.ms-powerpoint

Relation: 2007-WG-09; http://hdl.handle.net/1811/31299

الاتاحة: http://hdl.handle.net/1811/31299

المؤلفون: Brown, Gordon G., Siller, Brian M., Pajski, Jason J., Douglass, Kevin O., Dian, Brian C., Pate, Brooks H.

وصف الملف: image/gif; application/vnd.ms-powerpoint

Relation: 2006-RI-07; http://hdl.handle.net/1811/31035

الاتاحة: http://hdl.handle.net/1811/31035

المؤلفون: Pajski, Jason J., Dian, Brian C., Brown, Gordon G., Douglass, Kevin O., Suenram, R. D., Pate, Brooks H., Plusquellic, D. F.

وصف الملف: image/gif; application/vnd.ms-powerpoint

Relation: 2006-MH-09; http://hdl.handle.net/1811/30897

الاتاحة: http://hdl.handle.net/1811/30897

المؤلفون: Dian, Brian C., Douglass, Kevin O., Brown, Gordon G., Pajski, Jason J., Pate, Brooks H.

وصف الملف: image/gif; application/vnd.ms-powerpoint

Relation: 2006-WI-02; http://hdl.handle.net/1811/30713

الاتاحة: http://hdl.handle.net/1811/30713

المؤلفون: Douglass, Kevin O., Brown, Gordon R., Dian, Brian C., Pajski, Jason J., Pate, Brooks H.

وصف الملف: image/gif; application/vnd.ms-powerpoint

Relation: 2006-TI-04; http://hdl.handle.net/1811/31162

الاتاحة: http://hdl.handle.net/1811/31162

المؤلفون: Douglass, Kevin O., Brown, Gordon R., Pajski, Jason J., Dian, Brian C., Pate, Brooks H.

وصف الملف: image/gif; application/vnd.ms-powerpoint

Relation: 2006-MF-02; http://hdl.handle.net/1811/30863

الاتاحة: http://hdl.handle.net/1811/30863

المؤلفون: Pajski, Jason J.¹ jjp7h@virginia.edu, Logan, Matthew D.¹ mdl4b@virginia.edu, Douglass, Kevin O.¹ kodouglass@gmail.com, Brown, Gordon G.¹ ggb4r@virginia.edu, Dian, Brian C.¹ dianb@purdue.edu, Pate, Brooks H.¹ brookspate@virginia.edu, Suenram, Richard D.¹ suenramr@earthlink.net

المصدر: International Journal of High Speed Electronics & Systems. Mar2008, Vol. 18 Issue 1, p31-45. 15p. 1 Diagram, 1 Chart, 5 Graphs.

مصطلحات موضوعية: MICROWAVE spectroscopy, SPECTROMETERS, SPECTRUM analysis instruments, DIPOLE moments, CHEMICAL warfare agents