Citations (57)
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Prashasti Sinha & Anil Kumar Yadav. (2023) In silico identification of cyclosporin derivatives as potential inhibitors for RdRp of rotavirus by molecular docking and molecular dynamic studies. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-14.
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Konstantin P. Katin & Mikhail M. Maslov. (2018) Thermal stability of carbon [n,5] prismanes (n = 2–4): a molecular dynamics study. Molecular Simulation 44:9, pages 703-707.
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Ceyda Oksel, David A. Winkler, Cai Y. Ma, Terry Wilkins & Xue Z. Wang. (2016) Accurate and interpretable nanoSAR models from genetic programming-based decision tree construction approaches. Nanotoxicology 10:7, pages 1001-1012.
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C. Oksel, C.Y. Ma & X.Z. Wang. (2015) Current situation on the availability of nanostructure–biological activity data. SAR and QSAR in Environmental Research 26:2, pages 79-94.
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Prashasti Sinha & Anil Kumar Yadav. Molecular docking, molecular dynamics and binding free energy based identification of novel potential multitarget inhibitors of Nipah virus. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-17.
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Articles from other publishers (52)
Gonggong Lu, Xiang Li, Wei Li, Yang Liu, Ningruo Wang, Zhicheng Pan, Guisheng Zhang, Yongli Zhang & Bo Lai. (2024) Thermo-activated periodate oxidation process for tetracycline degradation: Kinetics and byproducts transformation pathways. Journal of Hazardous Materials 461, pages 132696.
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Roger Monreal-Corona, Anna Pla-Quintana & Albert Poater. (2023) Predictive catalysis: a valuable step towards machine learning. Trends in Chemistry 5:12, pages 935-946.
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Artur Brotons-Rufes, Naeimeh Bahri-Laleh & Albert Poater. (2023) H-Bonding leading to latent initiators for olefin metathesis polymerization. Faraday Discussions 244, pages 252-268.
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Juliane Heitkämper, Sergio Posada‐Pérez, Sílvia Escayola, Miquel Solà, Johannes Kästner & Albert Poater. (2023) A Non Expected Alternative Ni(0) Species in the Ni‐Catalytic Aldehyde and Alcohol Arylation Reactions Facilitated by a 1,5‐Diaza‐3,7‐diphosphacyclooctane Ligand. Chemistry – A European Journal 29:28.
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K. A. Tsydenov. (2023) Molecular Dynamic Study of Thermal Conductivity of Quasi-One-Dimensional Silicon Polyprismane. Russian Physics Journal 65:12, pages 2147-2153.
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Sergio Posada-Pérez, Jordi Poater, Naeimeh Bahri-Laleh & Albert Poater. (2023) Metallic–Organic Cages (MOCs) with Heterometallic Character: Flexibility-Enhancing MOFs. Catalysts 13:2, pages 317.
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Norma Flores-Holguín, Juan Frau & Daniel Glossman-Mitnik. (2022) Editorial: Recent advances, new perspectives and applications of conceptual density functional theory. Frontiers in Chemistry 10.
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Sergio Posada-Pérez, Silvia Escayola, Jordi Poater, Miquel Solà & Albert Poater. (2022)
Ni(
i
)–TPA stabilization by hydrogen bond formation on the second coordination sphere: a DFT characterization
. Dalton Transactions 51:33, pages 12585-12595.
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Rosa Suárez-López, Víctor F. Puntes, Neus G. Bastús, Carmen Hervés & Carlos Jaime. (2022) Nucleation and growth of gold nanoparticles in the presence of different surfactants. A dissipative particle dynamics study. Scientific Reports 12:1.
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Roger Monreal-Corona, Emili Besalú, Anna Pla-Quintana & Albert Poater. (2022)
A predictive chemistry DFT study of N
2
O functionalization for the preparation of triazolopyridine and triazoloquinoline scaffolds
. Organic Chemistry Frontiers 9:16, pages 4347-4357.
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Ran Fang, Guowei Yan, Alexander M. Kirillov & Lizi Yang. (2022) DFT rationalization of metal-catalyst-controlled coupling of carbazole with diazo-naphthalen-2(1H)-one. Molecular Catalysis 529, pages 112574.
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Mostafa Ahmadi, Farhad Panahi, Naeimeh Bahri-Laleh, Mohammad Sabzi, Gerard Pareras, Bruno N. Falcone & Albert Poater. (2022) pH-Responsive Gelation in Metallo-Supramolecular Polymers Based on the Protic Pyridinedicarboxamide Ligand. Chemistry of Materials 34:13, pages 6155-6169.
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Arash Shams, Samahe Sadjadi, Josep Duran, Sílvia Simon, Albert Poater & Naeimeh Bahri‐Laleh. (2022) Effect of support hydrophobicity of halloysite‐based catalysts on the polyalphaolefin hydrofinishing performance. Applied Organometallic Chemistry 36:7.
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Anna Vidal-López, Sergio Posada-Pérez, Miquel Solà, Valerio D'Elia & Albert Poater. (2022) The importance of the bite angle of metal(III) salen catalysts in the sequestration of CO2 with epoxides in mild conditions. Green Chemical Engineering 3:2, pages 180-187.
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Norma Flores-Holguín, Juan Frau & Daniel Glossman-Mitnik. (2022) Virtual Prospection of Marine Cyclopeptides as Therapeutics by Means of Conceptual DFT and Computational ADMET. Pharmaceuticals 15:5, pages 509.
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Shuang-Liang Liu, Xiaoqian Liu, Yang Wang & Donghui Wei. (2022) Unraveling the mechanism and substituent effects on the N-heterocyclic carbene-catalyzed transformation reaction of enals and imines. Molecular Catalysis 519, pages 112122.
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Juan Pablo Martínez, Miquel Solà & Albert Poater. (2021)
Predictive Catalysis in Olefin Metathesis with Ru‐based Catalysts with Annulated C
60
Fullerenes in the N‐heterocyclic Carbenes
. Chemistry – A European Journal 27:72, pages 18074-18083.
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Seema A. Kulkarni, Sabari B.B. Krishnan, Bavya Chandrasekhar, Kaushani Banerjee, Honglae Sohn & Thirumurthy Madhavan. (2021) Characterization of Phytochemicals in Ulva intestinalis L. and Their Action Against SARS-CoV-2 Spike Glycoprotein Receptor-Binding Domain. Frontiers in Chemistry 9.
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Michele Tomasini, Josep Duran, Sílvia Simon, Luis Miguel Azofra & Albert Poater. (2021) Towards mild conditions by predictive catalysis via sterics in the Ru-catalyzed hydrogenation of thioesters. Molecular Catalysis 510, pages 111692.
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Sahar Karimi, Naeimeh Bahri-Laleh, Gerard Pareras, Samahe Sadjadi, Mehdi Nekoomanesh-Haghighi & Albert Poater. (2021) Pd on nitrogen rich polymer–halloysite nanocomposite as an environmentally benign and sustainable catalyst for hydrogenation of polyalfaolefin based lubricants. Journal of Industrial and Engineering Chemistry 97, pages 441-451.
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Sílvia Escayola, Artur Brotons-Rufes, Naeimeh Bahri-Laleh, Francesco Ragone, Luigi Cavallo, Miquel Solà & Albert Poater. (2021) Fluxional bis(phenoxy-imine) Zr and Ti catalysts for polymerization. Theoretical Chemistry Accounts 140:5.
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Yi Mu, Ying Chen, Peng Chen, Lumei Qin, Jian-Ping Zou, Meifeng Wu & Sheng-lian Luo. (2021) New Insights into the Degradation of Atrazine by Ultraviolet-Based Techniques. ACS ES&T Water 1:4, pages 958-968.
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Bholanath Maity, Zhen Cao, Jugal Kumawat, Virendrakumar Gupta & Luigi Cavallo. (2021) A Multivariate Linear Regression Approach to Predict Ethene/1-Olefin Copolymerization Statistics Promoted by Group 4 Catalysts. ACS Catalysis 11:7, pages 4061-4070.
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Wuttichai Natongchai, Jesús Antonio Luque-Urrutia, Chalida Phungpanya, Miquel Solà, Valerio D'Elia, Albert Poater & Hendrik Zipse. (2021)
Cycloaddition of CO
2
to epoxides by highly nucleophilic 4-aminopyridines: establishing a relationship between carbon basicity and catalytic performance by experimental and DFT investigations
. Organic Chemistry Frontiers 8:3, pages 613-627.
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Liying Mu, Wenjing Fan, Xiang-Ai Yuan, Congcong Huang, Dan Li & Siwei Bi. (2021) Mechanistic insights into the C(sp3)-H heteroarylation of amides and Fukui function analysis of regioselectivity. Molecular Catalysis 502, pages 111394.
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Norma Flores-Holguín, Juan Frau & Daniel Glossman-Mitnik. (2020) Virtual Screening of Marine Natural Compounds by Means of Chemoinformatics and CDFT-Based Computational Peptidology. Marine Drugs 18:9, pages 478.
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Norma Flores-Holguín, Juan Frau & Daniel Glossman-Mitnik. (2020) Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A–H. Molecules 25:18, pages 4158.
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Albert Poater, Massimo Christian D'Alterio, Giovanni Talarico & Remi Chauvin. (2020) Arene vs. Alkene Substrates in Ru‐Catalyzed Olefin Metathesis: a DFT Investigation. European Journal of Organic Chemistry 2020:30, pages 4743-4749.
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Konstantin P. Katin, Konstantin S. Grishakov, Margarita A. Gimaldinova & Mikhail M. Maslov. (2020) Silicon rebirth: Ab initio prediction of metallic sp3-hybridized silicon allotropes. Computational Materials Science 174, pages 109480.
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Ezzat Khan, Abdullah Khan, Zarif Gul, Farhat Ullah, Muhammad Nawaz Tahir, Muhammad Khalid, Hafiz Muhammad Asif, Sumreen Asim & Ataualpa Albert Carmo Braga. (2020) Molecular salts of terephthalic acids with 2-aminopyridine and 2-aminothiazole derivatives as potential antioxidant agents; Base-Acid-Base type architectures. Journal of Molecular Structure 1200, pages 127126.
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Norma Flores-Holguín, Juan Frau & Daniel Glossman-Mitnik. (2020) A fast and simple evaluation of the chemical reactivity properties of the Pristinamycin family of antimicrobial peptides. Chemical Physics Letters 739, pages 137021.
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İlhan Bozkurt, Meryem Evecen, Hasan Tanak & Erbil Ağar. (2019) Structural, spectroscopic and electronic properties of 4-bromo-5-fluoro-2-((3-nitrophenylimino)methyl)phenol Schiff-base molecule: Experimental and theoretical investigations. Journal of Molecular Structure 1197, pages 9-18.
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Norma Flores-Holguín, Juan Frau & Daniel Glossman-Mitnik. (2019) Chemical-Reactivity Properties, Drug Likeness, and Bioactivity Scores of Seragamides A–F Anticancer Marine Peptides: Conceptual Density Functional Theory Viewpoint. Computation 7:3, pages 52.
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P.V. Sreelaja & C. Ravikumar. (2019) Structural and spectroscopic investigations of nonlinear optical crystal l-phenylalanine fumaric acid by DFT calculations. Journal of Molecular Structure 1186, pages 91-101.
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Craig J. Richmond, Sílvia Escayola & Albert Poater. (2019) Axial Ligand Effects of Ru‐BDA Complexes in the O–O Bond Formation via the I2M Bimolecular Mechanism in Water Oxidation Catalysis. European Journal of Inorganic Chemistry 2019:15, pages 2101-2108.
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Juan Frau, Norma Flores-Holguín & Daniel Glossman-Mitnik. (2018) Chemical Reactivity Properties, pKa Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A–H Peptides of Marine Origin Studied by Means of Conceptual DFT. Marine Drugs 16:9, pages 302.
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Juan Pablo Martínez, Sai Vikrama Chaitanya Vummaleti, Laura Falivene, Steven P. Nolan, Luigi Cavallo, Miquel Solà & Albert Poater. (2016)
In Silico Olefin Metathesis with Ru-Based Catalysts Containing N-Heterocyclic Carbenes Bearing C
60
Fullerenes
. Chemistry - A European Journal 22:19, pages 6617-6623.
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J. J. Liu, J. Li, C. Oksel, C. Y. Ma & X. Z. Wang. 2016. Nanomaterial Characterization. Nanomaterial Characterization
269
286
.
Francesc Turias, Jordi Poater, Remi Chauvin & Albert Poater. (2015) How carbo-benzenes fit molecules in their inner core as do biologic ion carriers?. Structural Chemistry 27:1, pages 249-259.
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Josep Duran, Alfonso Polo, Julio Real, Jordi Benet-Buchholz, Miquel Solà & Albert Poater. (2016) Structural Preferences in Phosphanylthiolato Platinum(II) Complexes. ChemistryOpen 5:1, pages 51-59.
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Konstantin P. Katin, Stanislav A. Shostachenko, Alina I. Avkhadieva & Mikhail M. Maslov. (2015)
Geometry, Energy, and Some Electronic Properties of Carbon Polyprismanes:
Ab Initio
and Tight-Binding Study
. Advances in Physical Chemistry 2015, pages 1-6.
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Suresh Panneerselvam & Sangdun Choi. (2014) Nanoinformatics: Emerging Databases and Available Tools. International Journal of Molecular Sciences 15:5, pages 7158-7182.
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Natalia Sizochenko, Bakhtiyor Rasulev, Agnieszka Gajewicz, Victor Kuz'min, Tomasz Puzyn & Jerzy Leszczynski. (2014) From basic physics to mechanisms of toxicity: the “liquid drop” approach applied to develop predictive classification models for toxicity of metal oxide nanoparticles. Nanoscale 6:22, pages 13986-13993.
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Albert Poater & Luigi Cavallo. 2014. 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012). 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012)
143
155
.
David A. Winkler, Enrico Mombelli, Antonio Pietroiusti, Lang Tran, Andrew Worth, Bengt Fadeel & Maxine J. McCall. (2013) Applying quantitative structure–activity relationship approaches to nanotoxicology: Current status and future potential. Toxicology 313:1, pages 15-23.
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Yoram Cohen, Robert Rallo, Rong Liu & HAOYANG HAVEN Liu. (2012)
In Silico
Analysis of Nanomaterials Hazard and Risk
. Accounts of Chemical Research 46:3, pages 802-812.
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Albert Poater & Luigi Cavallo. (2013) Dancing multiplicity states supported by a carboxylated group in dicopper structures bonded to O2. Theoretical Chemistry Accounts 132:3.
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Albert Poater, Laura Falivene, C?sar A. Urbina-Blanco, Simone Manzini, Steven P. Nolan & Luigi Cavallo. (2013) How does the addition of steric hindrance to a typical N-heterocyclic carbene ligand affect catalytic activity in olefin metathesis?. Dalton Transactions 42:20, pages 7433.
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Albert Poater, Raffaele Credendino, Christian Slugovc & Luigi Cavallo. (2013) Exploring new generations of ruthenium olefin metathesis catalysts: the reactivity of a bis-ylidene ruthenium complex by DFT. Dalton Transactions 42:20, pages 7271.
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Albert Poater, Laura Falivene, César A. Urbina-Blanco, Simone Manzini, Steven P. Nolan & Luigi Cavallo. (2013) Steric Maps to Evaluate the Role of Steric Hindrance on the IPr NHC Ligand. Procedia Computer Science 18, pages 845-854.
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Rong Liu, Robert Rallo, Saji George, Zhaoxia Ji, Sumitra Nair, André E. Nel & Yoram Cohen. (2011) Classification NanoSAR Development for Cytotoxicity of Metal Oxide Nanoparticles. Small 7:8, pages 1118-1126.
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Robert A Yokel & Robert C MacPhail. (2011) Engineered nanomaterials: exposures, hazards, and risk prevention. Journal of Occupational Medicine and Toxicology 6:1, pages 7.
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