Calculating free energy profiles using entropy as a reaction coordinate: Application to water nucleation (Unknown)
- New search for: Desgranges, Caroline
- New search for: Delhommelle, Jerome
- New search for: Desgranges, Caroline
- New search for: Delhommelle, Jerome
In:
Chemical physics letters
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695
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194-199
;
2018
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ISSN:
- Article (Journal) / Print
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Title:Calculating free energy profiles using entropy as a reaction coordinate: Application to water nucleation
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Contributors:Desgranges, Caroline ( author ) / Delhommelle, Jerome ( author )
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Published in:Chemical physics letters ; 695 ; 194-199
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Publisher:
- New search for: Elsevier Science B.V., Amsterdam.
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Publication date:2018-01-01
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Size:6 pages
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ISSN:
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Type of media:Article (Journal)
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Type of material:Print
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Language:Unknown
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Source:
© Metadata Copyright the British Library Board and other contributors. All rights reserved.
Table of contents – Volume 695
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.
- 1
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Density functional theoretical analysis with experimental, invitro bioactivity and molecular docking investigations on the pesticide AlbendazoleDivya, P. / Bena Jothy, V. et al. | 2018
- 8
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A DFT study on modification mechanism of (N,S) interstitial co-doped rutile TiO2Chen, Hao / Li, Xuechao / Wan, Rundong / Kao-Walter, Sharon / Lei, Ying / Leng, Chongyan et al. | 2018
- 19
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Study of structural and magnetic properties of cobalt ferrite (CoFe2O4) nanostructuresSenthil, V.P. / Gajendiran, J. / Raj, S. Gokul / Shanmugavel, T. / Ramesh Kumar, G. / Parthasaradhi Reddy, C. et al. | 2018
- 24
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Electron tunneling in nanoscale electrodes for battery applicationsYamada, Hidenori / Narayanan, Rajaram / Bandaru, Prabhakar R. et al. | 2018
- 28
-
Systematic variation of Fock exchange in hybrid functionals: Effect on the structural, electronic and energetic properties of VO2Bredow, Thomas / Stahl, Berenike et al. | 2018
- 34
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Mechanical properties and strengthening mechanism of epoxy resin reinforced with nano-SiO2 particles and multi-walled carbon nanotubesXiao, Chufan / Tan, Yefa / Yang, Xupu / Xu, Ting / Wang, Lulu / Qi, Zehao et al. | 2018
- 44
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DFT study of cyanide oxidation on surface of Ge-embedded carbon nanotubeGao, Wei / Milad Abrishamifar, Seyyed / Ebrahimzadeh Rajaei, Gholamreza / Razavi, Razieh / Najafi, Meysam et al. | 2018
- 51
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Dihedral angle control to improve the charge transport properties of conjugated polymers in organic field effect transistorsDharmapurikar, Satej S. / Chithiravel, Sundaresan / Mane, Manoj V. / Deshmukh, Gunvant / Krishnamoorthy, Kothandam et al. | 2018
- 59
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Photo-physics study of a styrylquinoline as inhibitor of Pim-1 kinase: Solvent and concentration effectsLamhasni, Taibi / Barbache, Sara / Ait Lyazidi, Saadia / Haddad, Mustapha / Hnach, Mohamed / Desmaële, Didier et al. | 2018
- 63
-
Global and local approaches to population analysis: Bonding patterns in superheavy element compoundsOleynichenko, Alexander / Zaitsevskii, Andréi / Romanov, Stepan / Skripnikov, Leonid V. / Titov, Anatoly V. et al. | 2018
- 69
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Comparison of molecular mechanics-Poisson-Boltzmann surface area (MM-PBSA) and molecular mechanics-three-dimensional reference interaction site model (MM-3D-RISM) method to calculate the binding free energy of protein-ligand complexes: Effect of metal ion and advance statistical testPandey, Preeti / Srivastava, Rakesh / Bandyopadhyay, Pradipta et al. | 2018
- 79
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Dynamic evolution of aluminum nanoparticle impacted by RDX slabWang, Ning / Cheng, Jie / Li, Haibo / Du, Fang / Li, Chenghu / Hu, Jianjiang / Peng, Jinhua et al. | 2018
- 87
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Possible scenarios for SiS formation in the interstellar medium: Electronic structure calculations of the potential energy surfaces for the reactions of the SiH radical with atomic sulphur and S2Rosi, Marzio / Mancini, Luca / Skouteris, Dimitrios / Ceccarelli, Cecilia / Faginas Lago, Noelia / Podio, Linda / Codella, Claudio / Lefloch, Bertrand / Balucani, Nadia et al. | 2018
- 94
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Determination of effective atomic number of composite materials using backscattered gamma photons – A novel methodHosamani, M.M. / Badiger, N.M. et al. | 2018
- 99
-
A one-step in-situ assembly strategy to construct PEG@MOG-100-Fe shape-stabilized composite phase change material with enhanced storage capacity for thermal energy storageWang, Junyong / Andriamitantsoa, Radoelizo S. / Atinafu, Dimberu G. / Gao, Hongyi / Dong, Wenjun / Wang, Ge et al. | 2018
- 107
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Determination of molar enthalpy of sublimation in case of orotic acid as obtained from experimental and computational dataMarochkin, Ilya I. / Altova, Ekaterina P. / Chilingarov, Norbert S. / Vilkova, Anna L. / Shishkov, Igor F. et al. | 2018
- 112
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Molecular dynamics simulation of wetting and evaporation characteristics for sessile nanofluid nanodropletsQiang, Weili / Wang, Baohe / Li, Qun / Wang, Wei et al. | 2018
- 119
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Potential energy surfaces of the low-lying electronic states of the Li + LiCs systemJasik, P. / Kilich, T. / Kozicki, J. / Sienkiewicz, J.E. et al. | 2018
- 125
-
Sb doping of VLS synthesized SnO2 nanowires probed by Raman and XPS spectroscopyCosta, I.M. / Colmenares, Y.N. / Pizani, P.S. / Leite, E.R. / Chiquito, A.J. et al. | 2018
- 131
-
NO reduction by CO molecule over Si-doped boron nitride nanosheet: A dispersion-corrected DFT studyEsrafili, Mehdi D. et al. | 2018
- 138
-
Tuning electronic properties in graphene quantum dots by chemical functionalization: Density functional theory calculationsAbdelsalam, Hazem / Elhaes, Hanan / Ibrahim, Medhat A. et al. | 2018
- 149
-
Thermodynamical transcription of density functional theory with minimum Fisher informationNagy, Á. et al. | 2018
- 153
-
Cu-modified carbon spheres/reduced graphene oxide as a high sensitivity of gas sensor for NO2 detection at room temperatureSu, Zhibin / Tan, Li / Yang, Ruiqiang / Zhang, Yu / Tao, Jin / Zhang, Nan / Wen, Fusheng et al. | 2018
- 158
-
Conformational control of cofactors in nature: The effect of methoxy group orientation on the electronic structure of ubisemiquinoneDe Almeida, Wagner B. / O'Malley, Patrick J. et al. | 2018
- 162
-
Adsorption behavior of NH3 and NO2 molecules on stanene and stanane nanosheets – A density functional theory studyNagarajan, V. / Chandiramouli, R. et al. | 2018
- 170
-
Study of structural morphologies of thermoresponsive diblock AB and triblock BAB copolymers (A = poly(N-isopropylacrylamide), B = polystyrene)Rodríguez-Hidalgo, María del Rosario / Soto-Figueroa, César / Vicente, Luis et al. | 2018
- 176
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Vibronic singlet and triplet steady-state interplay emissions in phenazine-based 1,2,3-triazole filmsCosta, Bárbara B.A. / Souza, Paula D.C. / Gontijo, Rafael N. / Jardim, Guilherme A.M. / Moreira, Roberto L. / da Silva, Eufrânio N. / Cury, Luiz A. et al. | 2018
- 183
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A facile one-pot solvothermal method for synthesis of magnetically recoverable Pd-Fe3O4 hybrid nanocatalysts for the Mizoroki–Heck reactionZhen, Fangchen / Ran, Maofei / Chu, Wei / Jiang, Chengfa / Sun, Wenjing et al. | 2018
- 190
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Trivial constraints on orbital-free kinetic energy density functionalsLuo, Kai / Trickey, S.B. et al. | 2018
- 194
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Calculating free energy profiles using entropy as a reaction coordinate: Application to water nucleationDesgranges, Caroline / Delhommelle, Jerome et al. | 2018
- 200
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Density functional theory study of inter-layer coupling in bulk tin selenideSong, Hong-Yue / Lü, Jing-Tao et al. | 2018
- 205
-
Reduction of nitrogen oxides (NOx) by superalkalisSrivastava, Ambrish Kumar et al. | 2018
- 216
-
First principles density functional theory study of Pb doped α-MnO2 catalytic materialsSong, Zilin / Yan, Zhiguo / Yang, Xiaojun / Bai, Hang / Duan, Yuhua / Yang, Bin / Leng, Li et al. | 2018
- 222
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Formation of reactive oxygen by N2O decomposition over binuclear cationic sites of Fe-ferrierite zeolite: Periodic DFT + U studyAvdeev, Vasilii I. / Bedilo, Alexander F. et al. | 2018
- 228
-
Silicene catalyzed reduction of nitrobenzene to aniline: A mechanistic studyMorrissey, Christopher / He, Haiying et al. | 2018
- 235
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Electrodynamical forbiddance of a strong quadrupole light-molecule interaction in fullerene C60 and its withdrawal in fullerene C70Chelibanov, V.P. / Polubotko, A.M. et al. | 2018
- 240
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A spin exchange model for singlet fissionYago, Tomoaki / Wakasa, Masanobu et al. | 2018
- 245
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Cyclic water-trimer encapsulation into D2(22)-C84 fullereneSlanina, Zdeněk / Uhlík, Filip / Nagase, Shigeru / Akasaka, Takeshi / Lu, Xing / Adamowicz, Ludwik et al. | 2018
- III
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Graphical Abstract TOC| 2018
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Editorial Board| 2018