Binding energies and hydrogen bonds effects on DNA-cisplatin interactions: a DFT-xTB study von Ludwig, Valdemir, da Costa Ludwig, Zélia Maria, Modesto, Marlon de Assis, Rocha, Arthur Augusto

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Zwitterionization of glycine in water environment: Stabilization mechanism and NMR spectral signatures von Valverde, Danillo, da Costa Ludwig, Zélia Maria, da Costa, Célia Regina, Ludwig, Valdemir, Georg, Herbert C.

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Chirality of Alanine Molecules in Water Solvent: A Theoretical Perspective von Valverde, Danillo, Modesto-Costa, Lucas, Ludwig, Valdemir, da Costa Ludwig, Zélia M.

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GIAO-NMR spectroscopy of the xanthine’s structures in water solution using S-MC/QM methodology: An evaluation of the DFT-functionals’ efficiency von Colherinhas, Guilherme, Ludwig, Valdemir, da Costa Ludwig, Zélia M.

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Free energy gradient for understanding the stability and properties of neutral and charged L-alanine molecule in water von Ludwig, Valdemir, da Costa Ludwig, Zélia M., Valverde, Danillo, Georg, Herbert C., Canuto, Sylvio

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Experimental and theoretical study of solvent effect in graphene oxide von Ludwig, Valdemir, de Lima, Alessandro Henrique, Modesto-Costa, Lucas, Da Costa Ludwig, Zélia M., de Mendonça, João Paulo Almeira, Quirino, Welber Gianini, Sato, Fernando

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A Monte Carlo-quantum mechanics study of the lowest n-π and π-π states of uracil in water von LUDWIG, Valdemir, COUTINHO, Kaline, CANUTO, Sylvio

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Analysis by Raman and infrared spectroscopy combined with theoretical studies on the identification of plasticizer in PVC films von Ludwig, Valdemir, Da Costa Ludwig, Zélia M., Rodrigues, Marcela M., Anjos, Virgílio, Costa, Cassiano Batesttin, Sant’Anna das Dores, Diogo Rúbio, da Silva, Victor Rocha, Soares, Felipe

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Theoretical studies of hydrogen bonding in water–cyanides and in the base pair Gu–Cy von Rivelino, Roberto, Ludwig, Valdemir, Rissi, Eduardo, Canuto, Sylvio

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Photophysics and photostability of adenine in aqueous solution: A theoretical study von Ludwig, Valdemir, da Costa, Zélia M., do Amaral, Marcos Serrou, Borin, Antonio Carlos, Canuto, Sylvio, Serrano-Andrés, Luis

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2-Aminopurine non-radiative decay and emission in aqueous solution: A theoretical study von Ludwig, Valdemir, Amaral, Marcos Serrou do, da Costa, Zélia M., Borin, Antonio Carlos, Canuto, Sylvio, Serrano-Andrés, Luis

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DNA nucleobase properties and photoreactivity: Modeling environmental effects von Roca-Sanjuán, Daniel, Olaso-González, Gloria, Rubio, Mercedes, Coto, Pedro B., Merchán, Manuela, Ferré, Nicolas, Ludwig, Valdemir, Serrano-Andrés, Luis

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Sequential classical-quantum description of the absorption spectrum of the hydrated electron von LUDWIG, Valdemir, COUTINHO, Kaline, CANUTO, Sylvio

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Combined Monte Carlo and quantum mechanics study of the hydration of the guanine-cytosine base pair von Coutinho, Kaline, Ludwig, Valdemir, Canuto, Sylvio

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Theoretical electronic spectra of 2-aminopurine in vapor and in water von Borin, Antonio Carlos, Serrano-Andrés, Luis, Ludwig, Valdemir, Coutinho, Kaline, Canuto, Sylvio

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Theoretical absorption and emission spectra of 1H- and 2H-benzotriazole von BORIN, Antonio Carlos, SERRANO-ANDRES, Luis, LUDWIG, Valdemir, CANUTO, Sylvio

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Electronic polarization of 1H-benzotriazole in water: Ground and first excited-state dipole moments von Ludwig, Valdemir, Coutinho, Kaline, Borin, Antonio Carlos, Canuto, Sylvio

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Etapas iniciais de reações complexas através do softness local dos reagentes isolados von Ludwig, Valdemir, Piquini, Paulo

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Spectral shift of sodium in a liquid-helium environment: A sequential Monte Carlo time-dependent density-functional-theory study von Ludwig, Valdemir, Mukherjee, Prasanta K., Coutinho, Kaline, Canuto, Sylvio

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Spectral shift of sodium in a liquid-helium environment: A sequential Monte Carlo time-dependent density-functional-theory study von Ludwig, Valdemir, Mukherjee, Prasanta K., Coutinho, Kaline, Canuto, Sylvio, Department of Spectroscopy, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700 032, Instituto de Fisica, Universidade de SaoPaulo, CP 66318, 05315-970 Sao Paulo, SP

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