Computational Chemistry Methodology in Structural Biology and Materials Sciences
portes grátis
Computational Chemistry Methodology in Structural Biology and Materials Sciences
Chakraborty, Tanmoy; Pandey, Anand; Ranjan, Prabhat
Apple Academic Press Inc.
03/2021
390
Mole
Inglês
9781774636558
15 a 20 dias
720
Descrição não disponível.
Study of pKa Values of Alkylamines Based on Density Functional Theory. A DFT Investigation of the Influence of ?, ? Unsaturation in Chemical Reactivity of Coumarin and Some Hydroxy Coumarins. Molecular Determinants of TRPC6 Channel Recognition by FKBP12. In Silico Design of PDHK Inhibitors: From Small Molecules to Large Fluorinated Compounds. The Smart Cyberinfrastructure: Space-Time Multiscale Approaches for Research and Technology. Application of Computational Methods to the Rational Design of Photoactive Materials for Solar Cells. Theoretical Studies on Adsorption of Organic Molecules on Metal Surface. A Comparative Theoretical Investigation on the Activation of C-H Bond in Methane on Mono and Bimetallic Pd and Pt Subnanoclusters. Theoretical Analysis: Electronic and Optical Properties of Small Cu-Ag Nano Alloy Clusters. Multisolitons in SRR Based Metamaterials in Klein-Gordon Lattice. Ab-Initio Techniques for Light Matter Interaction at the Nanoscale. Synthesis and Characterization of Multi-Component Nanocrystalline High Entropy Alloy.
Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.
BCC Phase;density;Prime MM-GBSA;functional;Gas Phase Proton Affinity;theory;Structural Biology;molecular;Nano Alloy;orbital;HOMO-LUMO Gap;polarization;Single Trajectory Approach;continuum;HOMO-LUMO Energy Gap;models;LUMO Energy;free;TRPC6 Channel;energy;MM-GBSA;Vijisha. K. Rajan;Gas Phase Basicity;K. Muraleedharan;FCC Phase;M. A. Jaseela;Defocusing Conditions;T. M. Suhara;Nano Clusters;Peng Tao;Glide Score;John C. Hackett;Homo LUMO Gap;Ju Young Kim;Pen Molecule;David Saffen;NBO Analysis;Carrigan J. Hayes;Reference Dye;Christopher M. Hadad;UV Vis Absorption Spectrum;Rita Kakkar;High Entropy Alloy;Daniele Licari;DSSCs;Giordano Mancini;Homo Energy Level;Andrea Brogni;Ma;Andrea Salvadori;Vincenzo Barone;Narges Mohammadi;Feng Wang;C. Saranya;k. Senthilkumar;Pakiza begum;Ramesh c. deka;Prabhat Ranjan;Ajay Kumar;A. K. Bandyopadhyay;Babusona Sarkar;Santanu Das;Moklesa Laskar;Aniruddha Ghosal;Juan Sebastian Totero Gongora;Andrea Fratalocchi;Heena Khanchandani;Jaibeer Singh;Priyanka Sharma;Rupesh Kumar;Ornov Maulik;Nitish kumar;Vinod Kumar
Study of pKa Values of Alkylamines Based on Density Functional Theory. A DFT Investigation of the Influence of ?, ? Unsaturation in Chemical Reactivity of Coumarin and Some Hydroxy Coumarins. Molecular Determinants of TRPC6 Channel Recognition by FKBP12. In Silico Design of PDHK Inhibitors: From Small Molecules to Large Fluorinated Compounds. The Smart Cyberinfrastructure: Space-Time Multiscale Approaches for Research and Technology. Application of Computational Methods to the Rational Design of Photoactive Materials for Solar Cells. Theoretical Studies on Adsorption of Organic Molecules on Metal Surface. A Comparative Theoretical Investigation on the Activation of C-H Bond in Methane on Mono and Bimetallic Pd and Pt Subnanoclusters. Theoretical Analysis: Electronic and Optical Properties of Small Cu-Ag Nano Alloy Clusters. Multisolitons in SRR Based Metamaterials in Klein-Gordon Lattice. Ab-Initio Techniques for Light Matter Interaction at the Nanoscale. Synthesis and Characterization of Multi-Component Nanocrystalline High Entropy Alloy.
Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.
BCC Phase;density;Prime MM-GBSA;functional;Gas Phase Proton Affinity;theory;Structural Biology;molecular;Nano Alloy;orbital;HOMO-LUMO Gap;polarization;Single Trajectory Approach;continuum;HOMO-LUMO Energy Gap;models;LUMO Energy;free;TRPC6 Channel;energy;MM-GBSA;Vijisha. K. Rajan;Gas Phase Basicity;K. Muraleedharan;FCC Phase;M. A. Jaseela;Defocusing Conditions;T. M. Suhara;Nano Clusters;Peng Tao;Glide Score;John C. Hackett;Homo LUMO Gap;Ju Young Kim;Pen Molecule;David Saffen;NBO Analysis;Carrigan J. Hayes;Reference Dye;Christopher M. Hadad;UV Vis Absorption Spectrum;Rita Kakkar;High Entropy Alloy;Daniele Licari;DSSCs;Giordano Mancini;Homo Energy Level;Andrea Brogni;Ma;Andrea Salvadori;Vincenzo Barone;Narges Mohammadi;Feng Wang;C. Saranya;k. Senthilkumar;Pakiza begum;Ramesh c. deka;Prabhat Ranjan;Ajay Kumar;A. K. Bandyopadhyay;Babusona Sarkar;Santanu Das;Moklesa Laskar;Aniruddha Ghosal;Juan Sebastian Totero Gongora;Andrea Fratalocchi;Heena Khanchandani;Jaibeer Singh;Priyanka Sharma;Rupesh Kumar;Ornov Maulik;Nitish kumar;Vinod Kumar
