Chemical descriptors for describing physico-chemical properties with applications to geosciences (English)
- New search for: Vigneresse, Jean-Louis
- Further information on Vigneresse, Jean-Louis:
- https://orcid.org/0000-0001-7118-3500
- New search for: Truche, Laurent
- New search for: Vigneresse, Jean-Louis
- Further information on Vigneresse, Jean-Louis:
- https://orcid.org/0000-0001-7118-3500
- New search for: Truche, Laurent
In:
Journal of Molecular Modeling
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24
, 9
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2018
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ISSN:
- Article (Journal) / Electronic Resource
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Title:Chemical descriptors for describing physico-chemical properties with applications to geosciences
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Contributors:Vigneresse, Jean-Louis ( author ) / Truche, Laurent ( author )
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Published in:Journal of Molecular Modeling ; 24, 9
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Publisher:
- New search for: Springer Berlin Heidelberg
- New search for: Springer
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Place of publication:Berlin
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Publication date:2018
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ISSN:
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ZDBID:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
- New search for: 35.00 / 44.42
- Further information on Basic classification
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Keywords:
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Classification:
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Source:
Table of contents – Volume 24, Issue 9
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
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Accuracy of auxiliary density functional theory hybrid calculations for activation and reaction enthalpies of pericyclic reactionsGómez-Pérez, José R. / Delesma, Francisco A. / Calaminici, Patrizia / Köster, Andreas M. et al. | 2018
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Confinement induced catalytic activity in a Diels-Alder reaction: comparison among various CB[n], n = 6–8, cavitandsGhara, Manas / Chakraborty, Debdutta / Chattaraj, Pratim K. et al. | 2018
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Quasi-continuum simulations of side-to-side nanowelding of metalsWu, Cheng-Da / Fang, Te-Hua / Lin, Ying-Jhih et al. | 2018
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Extra precision glide docking, free energy calculation and molecular dynamics studies of 1,2-diarylethane derivatives as potent urease inhibitorsGupta, Sheetal / Bajaj, A. V. et al. | 2018
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The reactions of plant hormones with reactive oxygen species: chemical insights at a molecular levelFrancisco-Marquez, Misaela / Galano, Annia et al. | 2018
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Local electrophilicityRobles, Andrés / Franco-Pérez, Marco / Gázquez, José L. / Cárdenas, Carlos / Fuentealba, Patricio et al. | 2018
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Mechanism and kinetic analysis of PCDD/Fs formation from aliphatic hydrocarbons ($ C_{2} $$ H_{2} $, $ C_{2} $$ H_{4} $, $ C_{3} $$ H_{6} $, $ C_{4} $$ H_{8} $) precursorsGao, Zhengyang / Sun, Yao / Li, Minghui / Han, Wentao et al. | 2018
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Competition between tetrel bond and pnicogen bond in complexes of $ TX_{3} $-$ ZX_{2} $ and $ NH_{3} $Li, Yan / Xu, Zhefeng et al. | 2018
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Theoretical investigations of the chemical bonding in MM′$ O_{2} $ clusters (M, M′ = Be, Mg, Ca)Ponec, Robert / Cooper, David L. et al. | 2018
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Isomeric effects tuning the electron transport in carotenoid derivatives: from ohmic to rectifier behaviorGuedes, A. M. / Corrêa, S. M. / Ferreira, D. F. S. / Siqueira, M. R. S. / Gester, R. M. / Neto, A. M. J. C. / Del Nero, J. et al. | 2018
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Cycloaddition reactions of pristine and endohedral fullerene molecules: possible anticancer activityGutiérrez-Flores, Jorge / Moreno, Alfredo / Vázquez, Francisco J. / Rios, Citlalli / Minutti, Betzabeth / Morales, Guadalupe / Suarez, Aura / Ramos, Estrella / Salcedo, Roberto et al. | 2018
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Theoretical insights into the excited-state properties of room-temperature phosphorescence-emitting N-substituted naphthalimidesSamanta, Pralok K. / Pati, Swapan K. et al. | 2018
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Quantum simulation of nanosized materials: 100 years of mystery is solvedTachibana, Akitomo et al. | 2018
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Investigating the structural properties of the active conformation BTL2 of a lipase from Geobacillus thermocatenulatus in toluene using molecular dynamic simulations and engineering BTL2 via in-silico mutationYenenler, Aslı / Venturini, Alessandro / Burduroglu, Huseyin Cahit / Sezerman, Osman Uğur et al. | 2018
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COBRAMM 2.0 — A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulationsWeingart, Oliver / Nenov, Artur / Altoè, Piero / Rivalta, Ivan / Segarra-Martí, Javier / Dokukina, Irina / Garavelli, Marco et al. | 2018
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Influence of electric fields on the efficiency of multilayer graphene membraneKargar, M. / Khashei Varnamkhasti, F. / Lohrasebi, A. et al. | 2018
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Structural stability and buckling analysis of a series of carbon nanotorus using molecular dynamics simulationsAjori, S. / Ansari, R. / Hassani, R. / Haghighi, S. et al. | 2018
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Characterizing the sensitivity of bonds to the curvature of carbon nanotubesDeb, Jyotirmoy / Paul, Debolina / Sarkar, Utpal / Ayers, Paul W. et al. | 2018
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Planar ten-membered 10-π-electron aromatic (CH)5(XH)5 {X = Ge, Sn} systemsMondal, Sukanta / Sarkar, Pallavi / Muñoz-Castro, Alvaro et al. | 2018
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In silico identification of inhibitors against Plasmodium falciparum histone deacetylase 1 (PfHDAC-1)Kumar, Amarjeet / Dhar, Suman Kumar / Subbarao, Naidu et al. | 2018
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Three-dimensional representation of the many-body quantum stateHolland, Peter et al. | 2018
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Addition of tryptophan methyl-ester on [60]fullerene: theoretical investigation of the mechanisms of azomethine ylides and fulleropyrrolidine formationOmri, Nabil / Khemiri, Noura / Abderrabba, Manef / Moussa, Fathi / Messaoudi, Sabri et al. | 2018
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Ligand-induced symmetry breaking and concomitant blueshift in the emission wavelength of an octahedral chromium complexMajumder, Manoj / Paul, Satadal / Misra, Anirban et al. | 2018
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Chemical descriptors for describing physico-chemical properties with applications to geosciencesVigneresse, Jean-Louis / Truche, Laurent et al. | 2018
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Density-functional study of hydrogen cyanide adsorption on silicene nanoribbonsWalia, Gurleen Kaur / Randhawa, Deep Kamal Kaur et al. | 2018
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Changes to the dissociation barrier of $ H_{2} $ due to buckling induced by a chemisorbed hydrogen on a doped graphene surfaceHernández-Hernández, A. / Vallejo, E. / Martínez-Farías, F. / Pelayo, J. Jesus / Hernández-Hernández, L. A. / Pescador-Rojas, J. A. / Tamayo-Rivera, L. / Morales-Peñaloza, A. / López-Pérez, P. A. / Cortes, E. Rangel et al. | 2018
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Indices to evaluate the reliability of coarse-grained representations of mixed inter/intramolecular vibrationsIsogai, Makoto / Houjou, Hirohiko et al. | 2018
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Computational design of new protein kinase 2 inhibitors for the treatment of inflammatory diseases using QSAR, pharmacophore-structure-based virtual screening, and molecular dynamicsCruz, Josiane V. / Serafim, Rodolfo B. / da Silva, Gabriel M. / Giuliatti, Silvana / Rosa, Joaquín M. C. / Araújo Neto, Moysés F. / Leite, Franco H. A. / Taft, Carlton A. / da Silva, Carlos H. T. P. / Santos, Cleydson B. R. et al. | 2018
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Effect of external static electric fields on the dynamic heterogeneity of ionic liquidsSang, Ge / Ren, Gan et al. | 2018
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High-temperature superconductivity as viewed from the maximum hardness principleGrochala, Wojciech / Derzsi, Mariana et al. | 2018
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The influence of the configuration of the ($ C_{70} $)2 dimer on its rovibrational spectroscopic properties: a theoretical surveySilva, Rodrigo A. L. / de Brito, Sandro F. / Machado, Daniel F. S. / Carvalho-Silva, Valter H. / de Oliveira, Heibbe C. B. / Ribeiro, Luciano et al. | 2018
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Identification of small molecule inhibitors of ALK2: a virtual screening, density functional theory, and molecular dynamics simulations studyKausar, Tasneem / Nayeem, Shahid M. et al. | 2018
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Statistical-like signature of molecular basis setsCarbó-Dorca, Ramon et al. | 2018
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Theoretical investigation of the neutral hydrolysis of diethyl 4-nitrophenyl phosphate (paraoxon) in aqueous solutionChagas, Marcelo A. / Pereira, Eufrásia S. / Da Silva, Júlio Cosme S. / Rocha, Willian R. et al. | 2018
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Using local softness to reveal oxygen participation in redox processes in cathode materialsPerea-Ramírez, Luis Ignacio / Guevara-García, Alfredo / Galván, Marcelo et al. | 2018
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Study of the antimalarial activity of 4-aminoquinoline compounds against chloroquine-sensitive and chloroquine-resistant parasite strainsLawrenson, Alexandre S. / Cooper, David L. / O’Neill, Paul M. / Berry, Neil G. et al. | 2018
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Computational studies on the hydride transfer barrier for the catalytic hydrogenation of $ CO_{2} $ by different Ni(II) complexesBiswas, Santu / Chowdhury, Animesh / Roy, Prodyut / Pramanik, Anup / Sarkar, Pranab et al. | 2018
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Global and local charge transfer in electron donor-acceptor complexesOrozco-Valencia, Ulises / Gázquez, José L. / Vela, Alberto et al. | 2018
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Time-dependent pair density from the principle of minimum Fisher informationNagy, Á. et al. | 2018
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Co-Tetraphenylporphyrin (co-TPP) in TM-TPP (TM = Fe, Co, Ni, Cu, and Zn) series: a new optical material under DFTShah, E. V. / Kumar, V. / Sharma, B. K. / Rajput, K. / Chaudhary, V. P. / Roy, D. R. et al. | 2018
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An insight into paracetamol and its metabolites using molecular docking and molecular dynamics simulationWang, Yuanqiang / Lin, Weiwei / Wu, Nan / He, Xibing / Wang, Junmei / Feng, Zhiwei / Xie, Xiang-Qun et al. | 2018
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Molecular modeling approach to elucidate gas phase hydrodeoxygenation of guaiacol over a Pd(111) catalyst within DFT frameworkVerma, Anand Mohan / Kishore, Nanda et al. | 2018
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Microscopic understanding of electrocatalytic reduction of $ CO_{2} $ on Pd-polyaniline composite: an ab initio studySahu, Amit / Mondal, Krishnakanta / Ghosh, Prasenjit et al. | 2018
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The Hellmann-Feynman theorem: a perspectivePolitzer, Peter / Murray, Jane S. et al. | 2018
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Virtual screening to identify Leishmania braziliensis N-myristoyltransferase inhibitors: pharmacophore models, docking, and molecular dynamicsde Carvalho Gallo, Juliana Cecília / de Mattos Oliveira, Larissa / Araújo, Janay Stefany Carneiro / Santana, Isis Bugia / dos Santos Junior, Manoelito Coelho et al. | 2018
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Chemical reactivity of the frustrated Lewis pairs in borophosphines: a theoretical analysis of their Lewis acidity, Lewis basicity and Fukui functionMéndez, Mariano / Cedillo, Andrés et al. | 2018
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Molecular dynamics study on deformation and mechanics of nanoscale Au/Cu multilayers under indentationWu, Cheng-Da / Jiang, Wen-Xiang et al. | 2018
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Homology modeling, molecular docking, and dynamics of two α-methyl-d-mannoside-specific lectins from Arachis genusNascimento, Kyria Santiago / Araripe, David Alencar / Pinto-Junior, Vanir Reis / Osterne, Vinicius Jose Silva / Martins, Francisco William Viana / Neco, Antonio Hadson Bastos / Farias, Gil Aquino / Cavada, Benildo Sousa et al. | 2018
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Co-operativity in non-covalent interactions in ternary complexes: a comprehensive electronic structure theory based investigationPanneer, Shyam Vinod Kumar / Ravva, Mahesh Kumar / Mishra, Brijesh Kumar / Subramanian, Venkatesan / Sathyamurthy, Narayanasami et al. | 2018
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Poly (n-butyl cyanoacrylate) as a nanocarrier for rivastigmine transport across the blood–brain barrier in Alzheimer’s disease treatment: a perspective from molecular dynamics simulationsMousavi, Seyed Vahid / Hashemianzadeh, Seyed Majid et al. | 2018
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Interaction-induced electric (hyper)polarizability in the dihydrogen–neon pair: basis set and electron correlation effectsHaskopoulos, Anastasios / Maroulis, George / Bancewicz, T. et al. | 2018