Unifying Conceptual Density Functional and Valence Bond Theory: The Hardness–Softness Conundrum Associated with Protonation Reactions and Uncovering Complementary Reactivity Modes...

por Stuyver, Thijs, Shaik, Sason
Publicado 2020

Valence Bond Theory Allows a Generalized Description of Hydrogen Bonding

por Shaik, Sason, Danovich, David, Zare, Richard N.
Publicado 2023

Valence Bond Theory—Its Birth, Struggles with Molecular Orbital Theory, Its Present State and Future Prospects

por Shaik, Sason, Danovich, David, Hiberty, Philippe C.
Publicado 2021

MD simulations and QM/MM calculations reveal the key mechanistic elements which are responsible for the efficient C–H amination reaction performed by a bioengineered P450 enzyme

por Kalita, Surajit, Shaik, Sason, Dubey, Kshatresh Dutta
Publicado 2021

The Reactivity-Enhancing Role of Water Clusters in Ammonia Aqueous Solutions

por Cassone, Giuseppe, Saija, Franz, Sponer, Jiri, Shaik, Sason
Publicado 2023

Modulating the radical reactivity of phenyl radicals with the help of distonic charges: it is all about electrostatic catalysis

por Mondal, Totan, Shaik, Sason, Kenttämaa, Hilkka, Stuyver, Thijs
Publicado 2021

On the Nature of the Bonding in Coinage Metal Halides

por Đorđević, Slađana, Radenković, Slavko, Shaik, Sason, Braïda, Benoît
Publicado 2022

Theoretical Characterization of Substrate Access/Exit Channels in the Human Cytochrome P450 3A4 Enzyme: Involvement of Phenylalanine Residues in the Gating Mechanism

por Fishelovitch, Dan, Shaik, Sason, Wolfson, Haim J., Nussinov, Ruth
Publicado 2009

How Does the Reductase Help To Regulate the Catalytic Cycle of Cytochrome P450 3A4 Using the Conserved Water Channel?

por Fishelovitch, Dan, Shaik, Sason, Wolfson, Haim J., Nussinov, Ruth
Publicado 2010

MD simulations and QM/MM calculations show that single-site mutations of cytochrome P450(BM3) alter the active site’s complexity and the chemoselectivity of oxidation without chang...

por Dubey, Kshatresh Dutta, Wang, Binju, Vajpai, Manu, Shaik, Sason
Publicado 2017

How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective

por Stuyver, Thijs, De Proft, Frank, Geerlings, Paul, Shaik, Sason
Publicado 2020

Solvent Organization and Rate Regulation of a Menshutkin Reaction by Oriented External Electric Fields are Revealed by Combined MD and QM/MM Calculations

por Dutta Dubey, Kshatresh, Stuyver, Thijs, Kalita, Surajit, Shaik, Sason
Publicado 2020

Correction to “How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective”

por Stuyver, Thijs, De Proft, Frank, Geerlings, Paul, Shaik, Sason
Publicado 2021

How Can Static and Oscillating Electric Fields Serve in Decomposing Alzheimer’s and Other Senile Plaques?

por Kalita, Surajit, Bergman, Hagai, Dubey, Kshatresh Dutta, Shaik, Sason
Publicado 2023

A porphyrin-based molecular cage guided by designed local-electric field is highly selective and efficient

por Siddiqui, Shakir Ali, Shaik, Sason, Kalita, Surajit, Dubey, Kshatresh Dutta
Publicado 2023

Tuning the Ground State Symmetry of Acetylenyl Radicals

por Zeng, Tao, Danovich, David, Shaik, Sason, Ananth, Nandini, Hoffmann, Roald
Publicado 2015

Electro-Freezing of Supercooled Water Is Induced by Hydrated Al(3+) and Mg(2+) Ions: Experimental and Theoretical Studies

por Fuhrman Javitt, Leah, Kalita, Surajit, Dubey, Kshatresh Dutta, Ehre, David, Shaik, Sason, Lahav, Meir, Lubomirsky, Igor
Publicado 2023

A redox-mediated Kemp eliminase

por Li, Aitao, Wang, Binju, Ilie, Adriana, Dubey, Kshatresh D., Bange, Gert, Korendovych, Ivan V., Shaik, Sason, Reetz, Manfred T.
Publicado 2017

Structure and spin state of nonheme Fe(IV)O complexes depending on temperature: predictive insights from DFT calculations and experiments

por Lee, Na Young, Mandal, Debasish, Bae, Seong Hee, Seo, Mi Sook, Lee, Yong-Min, Shaik, Sason, Cho, Kyung-Bin, Nam, Wonwoo
Publicado 2017

Voltage-driven control of single-molecule keto-enol equilibrium in a two-terminal junction system

por Tang, Chun, Stuyver, Thijs, Lu, Taige, Liu, Junyang, Ye, Yiling, Gao, Tengyang, Lin, Luchun, Zheng, Jueting, Liu, Wenqing, Shi, Jia, Shaik, Sason, Xia, Haiping, Hong, Wenjing
Publicado 2023