Search Results - "Esteban Martinez" :: K.UTB vyhledávací portál | TBU Library Retrieval Portal

Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes

Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes

by Heidar-Zadeh, Farnaz, Ayers, Paul W, Verstraelen, Toon, Vinogradov, Ivan, Vöhringer-Martinez, Esteban, Bultinck, Patrick
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (03.05.2018)

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Characterizing large-scale quantum computers via cycle benchmarking

Characterizing large-scale quantum computers via cycle benchmarking

by Erhard, Alexander, Wallman, Joel J, Postler, Lukas, Meth, Michael, Stricker, Roman, Martinez, Esteban A, Schindler, Philipp, Monz, Thomas, Emerson, Joseph, Blatt, Rainer
Published in Nature communications (25.11.2019)

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Real-time dynamics of lattice gauge theories with a few-qubit quantum computer

Real-time dynamics of lattice gauge theories with a few-qubit quantum computer

by Martinez, Esteban A, Muschik, Christine A, Schindler, Philipp, Nigg, Daniel, Erhard, Alexander, Heyl, Markus, Hauke, Philipp, Dalmonte, Marcello, Monz, Thomas, Zoller, Peter, Blatt, Rainer
Published in Nature (London) (23.06.2016)

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Realization of a scalable Shor algorithm

Realization of a scalable Shor algorithm

by Monz, Thomas, Nigg, Daniel, Martinez, Esteban A., Brandl, Matthias F., Schindler, Philipp, Rines, Richard, Wang, Shannon X., Chuang, Isaac L., Blatt, Rainer
Published in Science (American Association for the Advancement of Science) (04.03.2016)

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Nonbonded Force Field Parameters from MBIS Partitioning of the Molecular Electron Density Improve Thermophysical Properties Prediction of Organic Liquids

Nonbonded Force Field Parameters from MBIS Partitioning of the Molecular Electron Density Improve Thermophysical Properties Prediction of Organic Liquids

by Pulido, Jorge, Macaya, Luis, Vöhringer-Martinez, Esteban
Published in Journal of chemical and engineering data (12.09.2024)

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Nonbonded Force Field Parameters from MBIS Partitioning of the Molecular Electron Density Improve Binding Affinity Predictions of the T4-Lysozyme Double Mutant

Nonbonded Force Field Parameters from MBIS Partitioning of the Molecular Electron Density Improve Binding Affinity Predictions of the T4-Lysozyme Double Mutant

by Macaya, Luis, González, Duván, Vöhringer-Martinez, Esteban
Published in Journal of chemical information and modeling (22.04.2024)

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Atom-Condensed Fukui Function in Condensed Phases and Biological Systems and Its Application to Enzymatic Fixation of Carbon Dioxide

Atom-Condensed Fukui Function in Condensed Phases and Biological Systems and Its Application to Enzymatic Fixation of Carbon Dioxide

by Oller, Javier, Saez, David Adrian, Vöhringer-Martinez, Esteban
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (06.02.2020)

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Compiling quantum algorithms for architectures with multi-qubit gates

Compiling quantum algorithms for architectures with multi-qubit gates

by Martinez, Esteban A, Monz, Thomas, Nigg, Daniel, Schindler, Philipp, Blatt, Rainer
Published in New journal of physics (24.06.2016)

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Molecular Environment Modulates CO2 Liberation from Carboxy-Biotin

Molecular Environment Modulates CO2 Liberation from Carboxy-Biotin

by Murillo-Lopez, Juliana A., Villegas-Escobar, Nery, Vogt-Geisse, Stefan, Vöhringer-Martinez, Esteban
Published in The journal of physical chemistry. B (06.06.2024)

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U(1) Wilson lattice gauge theories in digital quantum simulators

U(1) Wilson lattice gauge theories in digital quantum simulators

by Muschik, Christine, Heyl, Markus, Martinez, Esteban, Monz, Thomas, Schindler, Philipp, Vogell, Berit, Dalmonte, Marcello, Hauke, Philipp, Blatt, Rainer, Zoller, Peter
Published in New journal of physics (20.10.2017)

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Molecular Environment-Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host–Guest Systems

Molecular Environment-Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host–Guest Systems

by González, Duván, Macaya, Luis, Vöhringer-Martinez, Esteban
Published in Journal of chemical information and modeling (27.09.2021)

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Conformational Dynamics of the Most Efficient Carboxylase Contributes to Efficient CO2 Fixation

Conformational Dynamics of the Most Efficient Carboxylase Contributes to Efficient CO2 Fixation

by Gomez, Aharon, Erb, Tobias J., Grubmüller, Helmut, Vöhringer-Martinez, Esteban
Published in Journal of chemical information and modeling (25.12.2023)

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Dosimetry in cranial photobiomodulation therapy: effect of cranial thickness and bone density

Dosimetry in cranial photobiomodulation therapy: effect of cranial thickness and bone density

by Castaño-Castaño, Sergio, Zorzo, Candela, Martínez-Esteban, Juan Á., Arias, Jorge L.
Published in Lasers in medical science (22.02.2024)

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Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host–Guest Affinity Predictions

Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host–Guest Affinity Predictions

by González, Duván, Macaya, Luis, Castillo-Orellana, Carlos, Verstraelen, Toon, Vogt-Geisse, Stefan, Vöhringer-Martinez, Esteban
Published in Journal of chemical information and modeling (12.09.2022)

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IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files

IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files

by Verstraelen, Toon, Adams, William, Pujal, Leila, Tehrani, Alireza, Kelly, Braden D., Macaya, Luis, Meng, Fanwang, Richer, Michael, Hernández‐Esparza, Raymundo, Yang, Xiaotian Derrick, Chan, Matthew, Kim, Taewon David, Cools‐Ceuppens, Maarten, Chuiko, Valerii, Vöhringer‐Martinez, Esteban, Ayers, Paul W., Heidar‐Zadeh, Farnaz
Published in Journal of computational chemistry (05.03.2021)

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Global and local reactivity descriptors based on quadratic and linear energy models for α,β‐unsaturated organic compounds

Global and local reactivity descriptors based on quadratic and linear energy models for α,β‐unsaturated organic compounds

by Oller, Javier, Pérez, Patricia, Ayers, Paul W., Vöhringer‐Martinez, Esteban
Published in International journal of quantum chemistry (15.10.2018)

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Covalent Adduct Formation as a Strategy for Efficient CO2 Fixation in Crotonyl-CoA Carboxylases/Reductases

Covalent Adduct Formation as a Strategy for Efficient CO2 Fixation in Crotonyl-CoA Carboxylases/Reductases

by Recabarren, Rodrigo, Tinzl, Matthias, Saez, David Adrian, Gomez, Aharon, Erb, Tobias J., Vöhringer-Martinez, Esteban
Published in ACS catalysis (05.05.2023)

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Conformational sampling and polarization of Asp26 in pK a calculations of thioredoxin

Conformational sampling and polarization of Asp26 in pK a calculations of thioredoxin

by Gomez, Aharon, Vöhringer-Martinez, Esteban
Published in Proteins, structure, function, and bioinformatics (01.06.2019)

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Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges

Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges

by Riquelme, Maximiliano, Lara, Alejandro, Mobley, David L, Verstraelen, Toon, Matamala, Adelio R, Vöhringer-Martinez, Esteban
Published in Journal of chemical information and modeling (24.09.2018)

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The next-generation Open Targets Platform: reimagined, redesigned, rebuilt

The next-generation Open Targets Platform: reimagined, redesigned, rebuilt

by Ochoa, David, Hercules, Andrew, Carmona, Miguel, Suveges, Daniel, Baker, Jarrod, Malangone, Cinzia, Lopez, Irene, Miranda, Alfredo, Cruz-Castillo, Carlos, Fumis, Luca, Bernal-Llinares, Manuel, Tsukanov, Kirill, Cornu, Helena, Tsirigos, Konstantinos, Razuvayevskaya, Olesya, Buniello, Annalisa, Schwartzentruber, Jeremy, Karim, Mohd, Ariano, Bruno, Martinez Osorio, Ricardo Esteban, Ferrer, Javier, Ge, Xiangyu, Machlitt-Northen, Sandra, Gonzalez-Uriarte, Asier, Saha, Shyamasree, Tirunagari, Santosh, Mehta, Chintan, Roldán-Romero, Juan María, Horswell, Stuart, Young, Sarah, Ghoussaini, Maya, Hulcoop, David G, Dunham, Ian, McDonagh, Ellen M
Published in Nucleic acids research (06.01.2023)

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