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Solvent effects on direct and indirect tautomerism of pyrimidin‐2(1H)‐one/pyrimidin‐2‐ol
Solvent effects on direct and indirect tautomerism of pyrimidin‐2(1H)‐one/pyrimidin‐2‐ol
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Solvent effects on direct and indirect tautomerism of pyrimidin‐2(1H)‐one/pyrimidin‐2‐ol

Hosseini, Seyed Javad

Journal of physical organic chemistry, 2023-04, Vol.36 (4), p.n/a [Periódico revisado por pares]

Bognor Regis: Wiley Subscription Services, Inc

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2
Tautomerism in pyridazin-3(2H)-one: A theoretical study using implicit/explicit solvation models
Tautomerism in pyridazin-3(2H)-one: A theoretical study using implicit/explicit solvation models
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Tautomerism in pyridazin-3(2H)-one: A theoretical study using implicit/explicit solvation models

Emamian, Saeed Reza ; Domingo, Luis Ramón ; Tayyari, Sayyed Faramarz

Journal of molecular graphics & modelling, 2014-04, Vol.49, p.47-54 [Periódico revisado por pares]

United States: Elsevier Inc

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3
Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments
Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments
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Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments

Pašalić, Hasan ; Aquino, Adélia J.A ; Tunega, Daniel ; Haberhauer, Georg ; Gerzabek, Martin H ; Georg, Herbert C ; Moraes, Tatiane F ; Coutinho, Kaline ; Canuto, Sylvio ; Lischka, Hans

Journal of computational chemistry, 2010-07, Vol.31 (10), p.2046-2055 [Periódico revisado por pares]

Hoboken: Wiley Subscription Services, Inc., A Wiley Company

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4
Conformation in solution and dynamics of a structurally constrained linear insect kinin pentapeptide analogue
Conformation in solution and dynamics of a structurally constrained linear insect kinin pentapeptide analogue
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Conformation in solution and dynamics of a structurally constrained linear insect kinin pentapeptide analogue

Moyna, G ; Williams, H.J ; Nachman, R.J ; Scott, A.I

Biopolymers, 1999-04, Vol.49 (5), p.403-413 [Periódico revisado por pares]

New York: John Wiley & Sons, Inc

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5
Ab‐initio molecular dynamics and hybrid explicit‐implicit solvation model for aqueous and nonaqueous solvents: GFP chromophore in water and methanol solution as case study
Ab‐initio molecular dynamics and hybrid explicit‐implicit solvation model for aqueous and nonaqueous solvents: GFP chromophore in water and methanol solution as case study
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Ab‐initio molecular dynamics and hybrid explicit‐implicit solvation model for aqueous and nonaqueous solvents: GFP chromophore in water and methanol solution as case study

Raucci, Umberto ; Perrella, Fulvio ; Donati, Greta ; Zoppi, Maria ; Petrone, Alessio ; Rega, Nadia

Journal of computational chemistry, 2020-10, Vol.41 (26), p.2228-2239 [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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6
The thermodynamics and biodegradability of chelating agents upon metal extraction
The thermodynamics and biodegradability of chelating agents upon metal extraction
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The thermodynamics and biodegradability of chelating agents upon metal extraction

Chauhan, Garima ; Stein, Matthias ; Seidel-Morgenstern, Andreas ; Pant, Kamal K. ; Nigam, Krishna D.P.

Chemical engineering science, 2015-12, Vol.137, p.768-785 [Periódico revisado por pares]

Elsevier Ltd

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7
On the different strength of photoacids
On the different strength of photoacids
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On the different strength of photoacids

Cimino, Paola ; Raucci, Umberto ; Donati, Greta ; Chiariello, Maria Gabriella ; Schiazza, Martina ; Coppola, Federico ; Rega, Nadia

Theoretical chemistry accounts, 2016-05, Vol.135 (5), Article 117 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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8
Fast Analytical Methods for Macroscopic Electrostatic Models in Biomolecular Simulations
Fast Analytical Methods for Macroscopic Electrostatic Models in Biomolecular Simulations
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Fast Analytical Methods for Macroscopic Electrostatic Models in Biomolecular Simulations

Xu, Zhenli ; Cai, Wei

SIAM review, 2011-11, Vol.53 (4), p.683-720 [Periódico revisado por pares]

United States: Society for Industrial and Applied Mathematics

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9
Generalized image charge solvation model for electrostatic interactions in molecular dynamics simulations of aqueous solutions
Generalized image charge solvation model for electrostatic interactions in molecular dynamics simulations of aqueous solutions
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Generalized image charge solvation model for electrostatic interactions in molecular dynamics simulations of aqueous solutions

Deng, Shaozhong ; Xue, Changfeng ; Baumketner, Andriy ; Jacobs, Donald ; Cai, Wei

Journal of computational physics, 2013-07, Vol.245, p.84-106 [Periódico revisado por pares]

United States: Elsevier Inc

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10
Image charge approximations of reaction fields in solvents with arbitrary ionic strength
Image charge approximations of reaction fields in solvents with arbitrary ionic strength
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Image charge approximations of reaction fields in solvents with arbitrary ionic strength

Xu, Zhenli ; Deng, Shaozhong ; Cai, Wei

Journal of computational physics, 2009-04, Vol.228 (6), p.2092-2099 [Periódico revisado por pares]

Kidlington: Elsevier Inc

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