Search Result "Ab initio calculations"


Principles, Challenges and Advances in ab initio Protein Structure Prediction

Journal: Protein & Peptide Letters
Volume: 19 Issue: 11 Year: 2012 Page: 1194-1204
Author(s): Arunachalam Jothi

Small Angle Scattering and ab initio Modeling

Ebook: Advances in Physicochemical Properties of Biopolymers (Part 1)

Volume: 1 Year: 2017
Author(s): Denis Renard,C. Sanchez
Doi: 10.2174/9781681084534117010006

Ab initio Energy Gap Calculations of ZnO Nanowires Based on LDA-1/2 Approach

Journal: Nanoscience & Nanotechnology-Asia
Volume: 4 Issue: 2 Year: 2014 Page: 124-131
Author(s): Mauro Ribeiro

The Photochemical Isomerization of Pyrazoles: An AB Initio Study

Journal: Letters in Organic Chemistry
Volume: 1 Issue: 1 Year: 2004 Page: 12-19
Author(s): Maurizio DAuria, Rocco Racioppi

From Relative to Absolute Configuration of Complex Natural Products: Interplay Between NMR, ECD, VCD, and ORD Assisted by ab initio Calculations

Journal: Current Organic Chemistry
Volume: 14 Issue: 1 Year: 2010 Page: 1612-1628
Author(s): Ana G. Petrovic, Armando Navarro-Vazquez, Jose Lorenzo Alonso-Gomez

Research Article

Evaluation of Chemotherapeutic Activity of the Selected Bases’ Analogues of Nucleic Acids Supported by ab initio Various Quantum Chemical Calculations

Journal: Current Computer-Aided Drug Design
Volume: 16 Issue: 2 Year: 2020 Page: 93-103
Author(s): Piotr Kawczak,Leszek Bober,Tomasz Bączek

Integrated Web-Based ab initio Modeling Platform for G-protein Coupled Receptors

Journal: Letters in Drug Design & Discovery
Volume: 8 Issue: 2 Year: 2011 Page: 159-171
Author(s): Govindan Subramanian, Manish Sud, Sam Billakanti, Adel Laoui

Towards “ab-initio” Computations of Electron Transfer Rates: the Early Electron Transfer Steps in Bacterial Photosynthetic Reaction Centers

Journal: Current Organic Chemistry
Volume: 14 Issue: 2 Year: 2010 Page: 90-105
Author(s): Andrea Peluso

Research Article

Silicon Prismanes: Calculation and Comparison of Heats of Formation

Journal: Recent Innovations in Chemical Engineering
Volume: 15 Issue: 4 Year: 2022 Page: 247-260
Author(s): Elena A. Zauer,Alexander B. Ershov

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