Search Result "Berny analytical gradient"
A DFT Study of the Reactivity Indexes of Ionic [4 + 2+] Diels-Alder Cycloaddition to Nitrilium and Immonium Ions
Journal: Letters in Organic Chemistry
Volume: 8 Issue: 2 Year: 2011 Page: 104-107
Author(s): Raquel Castillo, Juan Andres
Describing the Molecular Mechanism of Organic Reactions by Using Topological Analysis of Electronic Localization Function
Journal: Current Organic Chemistry
Volume: 15 Issue: 2 Year: 2011 Page: 3566-3575
Author(s): J. Andres, S. Berski, L. R. Domingo, V. Polo, B. Silvi
Impact of Microencapsulated Peptidase (Aspergillus oryzae) on Cheddar Cheese Proteolysis and Its Biologically Active Peptide Profile
Journal: Protein & Peptide Letters
Volume: 18 Issue: 7 Year: 2011 Page: 741-746
Author(s): Saman Seneweera, Kaila Kailasapathy
Methyl 2-(4-methylphenyl)-2H-azirine-3-carboxylate as Dienophile in Hetero-Diels-Alder Cycloaddition: A DFT Approach
Journal: Letters in Organic Chemistry
Volume: 8 Issue: 2 Year: 2011 Page: 132-137
Author(s): Pratibha Sharma, Ashok Kumar, Vinita Sahu
Understanding the High Reactivity of the Azomethine Ylides in [3 + 2] Cycloaddition Reactions
Journal: Letters in Organic Chemistry
Volume: 7 Issue: 6 Year: 2010 Page: 432-439
Author(s): Luis R. Domingo, Eduardo Chamorro, Patricia Perez
Investigation on the Behaviour of Sputter-Deposited Nanocrystalline Cr3Si Film by Double Cathode Glow Discharge
Journal: Current Nanoscience
Volume: 5 Issue: 4 Year: 2009 Page: 493-502
Author(s): Jiang Xu
Reactivity of the Bioactive Aminodiol Subunit: Experimental and Theoretical DFT Study of the Reaction of Silyl Protected Anti-N-Boc-3-Amino-3-Phenyl-1,2-Propanediols with NaH
Journal: Letters in Organic Chemistry
Volume: 3 Issue: 6 Year: 2006 Page: 477-483
Author(s): Jose Sepulveda-Arques, Ramon Jose Zaragoza, Elena Zaballos-Garcia, Abdelkrim Hamdach, Abdeslem Bentama, Salvador Gil
Molecular Simulation in Drug Design: An Overview of Molecular Dynamics Methods
Ebook: Applied Computer-Aided Drug Design: Models and Methods
Volume: 1 Year: 2023
Author(s):
Doi: 10.2174/9789815179934123010009
Substrate Binding and Kinetic Aspects of the Peroxidation Reaction of Four Polyunsaturated Fatty Acids in the COX Active Site of PGHS-1
Journal: Letters in Drug Design & Discovery
Volume: 7 Issue: 2 Year: 2010 Page: 88-97
Author(s): Mark A. Lukowski, Dae Jin Choi, Maria C. Milletti
Understanding the Bond Formation in Hetero-Diels-Alder Reactions. An ELF Analysis of the Reaction of Nitroethylene with Dimethylvinylamine
Journal: Current Organic Chemistry
Volume: 16 Issue: 1 Year: 2012 Page: 2343-2351
Author(s): Luis R. Domingo, Patricia Perez, M. Jose Aurell, Jose A. Saez