Devesh Kumar

发表

P450 enzymes: their structure, reactivity, and selectivity-modeled by QM/MM calculations.

Yong Wang, Sason Shaik, Walter Thiel, 2010, Chemical reviews.

Pyrazolo[3,4-d]pyrimidines as novel inhibitors of O-acetyl-l-serine sulfhydrylase of Entamoeba histolytica: an in silico study

Devesh Kumar, U. Yadava, B. K. Shukla, 2015, Journal of Molecular Modeling.

Reactivity patterns of cytochrome P450 enzymes: multifunctionality of the active species, and the two states-two oxidants conundrum.

S. Shaik, Devesh Kumar, H. Hirao, 2007, Natural product reports.

Theoretical study of N-demethylation of substituted N,N-dimethylanilines by cytochrome P450: the mechanistic significance of kinetic isotope effect profiles.

S. Shaik, Keli Han, Chuanlu Yang, 2007, The journal of physical chemistry. B.

A valence bond modeling of trends in hydrogen abstraction barriers and transition states of hydroxylation reactions catalyzed by cytochrome P450 enzymes.

S. Shaik, S. D. de Visser, Devesh Kumar, 2008, Journal of the American Chemical Society.

Multireference ab initio quantum mechanics/molecular mechanics study on intermediates in the catalytic cycle of cytochrome P450(cam).

F. Neese, W. Thiel, Devesh Kumar, 2008, The journal of physical chemistry. A.

How is the reactivity of cytochrome P450cam affected by Thr252X mutation? A QM/MM study for X = serine, valine, alanine, glycine.

W. Thiel, Devesh Kumar, Muhannad Altarsha, 2009, Journal of the American Chemical Society.

Theoretical study on the mechanism of the oxygen activation process in cysteine dioxygenase enzymes.

W. Thiel, S. D. de Visser, Devesh Kumar, 2011, Journal of the American Chemical Society.

Axial and equatorial ligand effects on biomimetic cysteine dioxygenase model complexes.

S. D. de Visser, Devesh Kumar, M. Quesne, 2012, Organic & biomolecular chemistry.

Dramatic rate-enhancement of oxygen atom transfer by an iron(iv)-oxo species by equatorial ligand field perturbations.

Gourab Mukherjee, S. D. de Visser, Devesh Kumar, 2018, Dalton transactions.

Comparison of the reactivity of nonheme iron(IV)-oxo versus iron(IV)-imido complexes: which is the better oxidant?

S. D. de Visser, Devesh Kumar, P. Barman, 2013, Angewandte Chemie.

Formation of the active species of cytochrome p450 by using iodosylbenzene: a case for spin-selective reactivity.

Jeffrey P. Jones, S. Shaik, D. Rock, 2007, Chemistry.

Thioether-ligated iron(II) and iron(III)-hydroperoxo/alkylperoxo complexes with an H-bond donor in the second coordination sphere.

S. D. de Visser, Devesh Kumar, Tzuhsiung Yang, 2014, Dalton transactions.

Modeling the hydroxylation of estragole via human liver cytochrome P450

Devesh Kumar, Nidhi Awasthi, Rolly Yadav, 2021, Journal of Molecular Modeling.

Water as biocatalyst in cytochrome P450.

W. Thiel, Devesh Kumar, A. Altun, 2011, Faraday discussions.

Coupling and uncoupling mechanisms in the methoxythreonine mutant of cytochrome P450cam: a quantum mechanical/molecular mechanical study

W. Thiel, Devesh Kumar, Muhannad Altarsha, 2009, JBIC Journal of Biological Inorganic Chemistry.

Ionic Liquid Promoted Multicomponent Reaction: A Good Strategy for the Eco-Compatible Synthesis of Functionalized Pyrroles

Devesh Kumar, I. R. Siddiqui, Shayna Shamim, 2013 .

Interplay between two degenerate spin state determines the hydroxylation of 4-nitrophenol catalyzed via Cytochrome P450

Devesh Kumar, Nidhi Awasthi, Rolly Yadav, 2021 .

Kinetic isotope effect is a sensitive probe of spin state reactivity in C-H hydroxylation of N,N-dimethylaniline by cytochrome P450.

Wei Wu, S. Shaik, Devesh Kumar, 2006, Journal of the American Chemical Society.

One oxidant, many pathways: a theoretical perspective of monooxygenation mechanisms by cytochrome P450 enzymes

S. Shaik, Devesh Kumar, S. D. Visser, 2004, JBIC Journal of Biological Inorganic Chemistry.

Oxygen economy of cytochrome P450: what is the origin of the mixed functionality as a dehydrogenase-oxidase enzyme compared with its normal function?

S. Shaik, S. D. de Visser, Devesh Kumar, 2004, Journal of the American Chemical Society.

Radical clock substrates, their C-H hydroxylation mechanism by cytochrome P450, and other reactivity patterns: what does theory reveal about the clocks' behavior?

S. Shaik, P. K. Sharma, S. D. de Visser, 2004, Journal of the American Chemical Society.

New features in the catalytic cycle of cytochrome P450 during the formation of compound I from compound 0.

Dongqi Wang, S. Shaik, Jingjing Zheng, 2005, The journal of physical chemistry. B.

Study of absorption spectra of organic light emitting materials (triphenylderivatives of amine): A quantum mechanical study

Devesh Kumar, Jitendra P. Deshmukh, Ankur Trivedi, 2017 .

Generation of a high-valent iron imido corrolazine complex and NR group transfer reactivity.

S. D. de Visser, Devesh Kumar, G. Jameson, 2013, Inorganic chemistry.

Metabolism of 8-aminoquinoline (8AQ) Primaquine via aromatic hydroxylation step mediated by Cytochrome P450 enzyme using Density Functional Theory

Devesh Kumar, Nidhi Awasthi, Rolly Yadav, 2021, Journal of Organometallic Chemistry.

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A. S. Gaur, Deepak R. Bharti, Kumardeep Chaudhary, 2017, Journal of Chemical Sciences.

The high-valent iron-oxo species of polyoxometalate, if it can be made, will be a highly potent catalyst for C-H hydroxylation and double-bond epoxidation.

R. Neumann, S. Shaik, Devesh Kumar, 2005, Journal of the American Chemical Society.

Rationalization of the barrier height for p-Z-styrene epoxidation by iron(IV)-oxo porphyrin cation radicals with variable axial ligands.

S. D. de Visser, Devesh Kumar, E. Rybak-Akimova, 2013, Inorganic chemistry.

Characterization of manganese(V)-oxo polyoxometalate intermediates and their properties in oxygen-transfer reactions.

R. Neumann, S. Shaik, Devesh Kumar, 2006, Journal of the American Chemical Society.

Catalysts for monooxygenations made from polyoxometalate: an iron(V)-oxo derivative of the Lindqvist anion.

R. Neumann, S. Shaik, Devesh Kumar, 2006, Inorganic chemistry.

Oxidative properties of a nonheme Ni(II)(O2) complex: Reactivity patterns for C-H activation, aromatic hydroxylation and heteroatom oxidation.

G. N. Sastry, S. D. de Visser, Devesh Kumar, 2011, Chemical communications.

A comprehensive test set of epoxidation rate constants for iron(iv)–oxo porphyrin cation radical complexes

M. Crestoni, S. Fornarini, S. D. de Visser, 2014, Chemical science.

Gauging the relative oxidative powers of compound I, ferric-hydroperoxide, and the ferric-hydrogen peroxide species of cytochrome P450 toward C-H hydroxylation of a radical clock substrate.

S. Shaik, Devesh Kumar, E. Derat, 2006, Journal of the American Chemical Society.

Deformylation Reaction by a Nonheme Manganese(III)-Peroxo Complex via Initial Hydrogen-Atom Abstraction.

J. Kumar, S. D. de Visser, Devesh Kumar, 2016, Angewandte Chemie.

Computer-generated high-valent iron--oxo and manganese--oxo species with polyoxometalate ligands: how do they compare with the iron--oxo active species of heme enzymes?

R. Neumann, S. Shaik, S. D. de Visser, 2004, Angewandte Chemie.

Ferromagnetic bonding: high spin copper clusters (n+1)Cu(n); n = 2-14) devoid of electron pairs but possessing strong bonding.

Wei Wu, S. Shaik, P. K. Sharma, 2006, The journal of physical chemistry. A.

A “Hemilabile” Palladium–Carbon Bond: Characterization and Its Implication in Catalysis

Devesh Kumar, Shubhrodeep Pathak, Amitabha Sarkar, 2014 .

Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes.

Sason Shaik, Walter Thiel, Devesh Kumar, 2005, Chemical reviews.

Iron-containing enzymes : versatile catalysts of hydroxylation reactions in nature

S. P. Visser, Devesh Kumar, 2011 .

Sulfoxidation mechanisms catalyzed by cytochrome P450 and horseradish peroxidase models: spin selection induced by the ligand.

S. Shaik, P. K. Sharma, S. D. de Visser, 2005, Biochemistry.

Nonheme ferric hydroperoxo intermediates are efficient oxidants of bromide oxidation.

S. D. de Visser, Devesh Kumar, Anil Kumar Vardhaman, 2011, Chemical communications.

Theory favors a stepwise mechanism of porphyrin degradation by a ferric hydroperoxide model of the active species of heme oxygenase.

S. Shaik, S. D. de Visser, Devesh Kumar, 2005, Journal of the American Chemical Society.

Porphyrin traps its terminator! Concerted and stepwise porphyrin degradation mechanisms induced by heme-oxygenase and cytochrome p450.

S. Shaik, P. K. Sharma, S. D. de Visser, 2004, Angewandte Chemie.

Steric factors override thermodynamic driving force in regioselectivity of proline hydroxylation by prolyl-4-hydroxylase enzymes.

S. D. de Visser, Devesh Kumar, G. Sastry, 2010, The journal of physical chemistry. A.

Revealing Metabolic Path of Ketamine catalyzed by CYP450 via Quantum Mechanical Approach

Devesh Kumar, Nidhi Awasthi, Rolly Yadav, 2022, Journal of Molecular Structure.

The Quantum Mechanical Study of UV-Visible Spectra of some Ferroelectric Liquid Crystal

J. Kumar, Devesh Kumar, P. Upadhayay, 2015 .

Proton-shuffle mechanism of O-O activation for formation of a high-valent oxo-iron species of bleomycin.

S. Shaik, Devesh Kumar, P. Kozlowski, 2006, Journal of the American Chemical Society.

A density functional study of the factors that influence the regioselectivity of toluene hydroxylation by cytochrome P450 enzymes

Sason Shaik, Sam P. de Visser, Devesh Kumar, 2007 .

In silico design of a mutant of cytochrome P450 containing selenocysteine.

S. Shaik, Shimrit Cohen, Devesh Kumar, 2006, Journal of the American Chemical Society.

Theoretical Perspective on the Structure and Mechanism of Cytochrome P450 Enzymes

Sason Shaik, Walter Thiel, Devesh Kumar, 2005 .

Reactivity Patterns of Cytochrome P450 Enzymes: Multifunctionality of the Active Species, and the Two States—Two Oxidants Conundrum

S. Shaik, Devesh Kumar, H. Hirao, 2007 .

Two states and two more in the mechanisms of hydroxylation and epoxidation by cytochrome P450.

Sason Shaik, Walter Thiel, Hajime Hirao, 2005, Journal of the American Chemical Society.

A Trimetal Carbene with Reactivity Reminiscent of Fischer?Tropsch Catalysis

S. P. Visser, Devesh Kumar, D. Singh, 2015 .

Tandem imino-pinacol coupling-aza-Michael reaction promoted by Zn/InCl3: a novel multicomponent strategy for diastereoselective synthesis of monocyclic 1,4-diazepine in water

Devesh Kumar, I. R. Siddiqui, Shayna Shamim, 2012 .

On copper–copper bond in hydrated cupric acetate

Devesh Kumar, D. Datta, N. Shee, 2015 .

Two-state reactivity in alkane hydroxylation by non-heme iron-oxo complexes.

Sason Shaik, Hajime Hirao, Devesh Kumar, 2006, Journal of the American Chemical Society.

Singlet diradical character of an oxidized ruthenium trithiolate: electronic structure and reactivity.

Devesh Kumar, P. Kozlowski, C. Grapperhaus, 2007, Angewandte Chemie.

Synthesis and ligand non-innocence of thiolate-ligated (N4S) Iron(II) and nickel(II) bis(imino)pyridine complexes.

S. D. de Visser, Devesh Kumar, G. Jameson, 2013, Inorganic chemistry.

Comparison of Computational Methods to Model DNA Minor Groove Binders

G. Narahari Sastry, Devesh Kumar, Hemant Kumar Srivastava, 2011, J. Chem. Inf. Model..

Efficient anticarcinogenic activity of α-Fe2O3 nanoparticles: In-vitro and computational study on human renal carcinoma cells HEK-293

Devesh Kumar, G. Pandey, Narinder Kumar, 2021 .

A copper(II) complex with a Cu-S₈ bond. Attenuated total reflectance, electron paramagnetic resonance, resonance Raman and atoms-in-molecule calculations.

Devesh Kumar, D. Datta, N. Shee, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Keto-Enol Tautomerization Triggers an Electrophilic Aldehyde Deformylation Reaction by a Nonheme Manganese(III)-Peroxo Complex.

Gourab Mukherjee, J. Kumar, S. D. de Visser, 2017, Journal of the American Chemical Society.

Tandem Imino‐Pinacol Coupling‐Aza‐Michael Reaction Promoted by Zn/InCl3: A Novel Multicomponent Strategy for Diastereoselective Synthesis of Monocyclic 1,4‐Diazepine in Water.

Devesh Kumar, Shireen Shireen, I. R. Siddiqui, 2013 .

Application of metal complexes of schiff base with special reference to thiosemicarbazone: a review

Devesh Kumar, 2014 .

External electric field will control the selectivity of enzymatic-like bond activations.

Sason Shaik, Devesh Kumar, S. Shaik, 2004, Journal of the American Chemical Society.

Origin of the Enhanced Reactivity of μ-Nitrido-Bridged Diiron(IV)-Oxo Porphyrinoid Complexes over Cytochrome P450 Compound I

Matthew G. Quesne, P. Maldivi, S. P. Visser, 2016 .

Theoretical investigation of C--H hydroxylation by (N4Py)Fe(IV)=O(2+): an oxidant more powerful than P450?

Sason Shaik, Hajime Hirao, Devesh Kumar, 2005, Journal of the American Chemical Society.

An antimony(V) substituted Keggin heteropolyacid, H4PSbMo11O40: Why is its catalytic activity in oxidation reactions so different from that of H4PVMo11O40?

R. Neumann, G. N. Sastry, Devesh Kumar, 2012 .

Ferromagnetic Coupling in Oxidovanadium(IV)-Porphyrin Radical Dimers.

S. P. Rath, Devesh Kumar, E. Garribba, 2021, Inorganic chemistry.

Electro-optical odd-even effect of APAPA liquid crystal molecules studied under the influence of an extraneous electric field (THz): A theoretical approach

Devesh Kumar, Pawan Singh, K. B. Thapa, 2020 .

Physico-Spectroscopic Study of Pyridine Derivatives of Liquid Crystal Molecules

J. Kumar, Devesh Kumar, P. Upadhayay, 2015 .

Molecular spectroscopy and electro-optical effect of I52 liquid crystal molecules studied under the influence of an external electric field (THz): a theoretical approach

Devesh Kumar, Pawan Singh, K. B. Thapa, 2021, Journal of Molecular Modeling.

SYNTHESIS AND CHARACTERIZATION OF SOME METAL COMPLEXES WITH IETS AS LIGAND DERIVED FROM 2-ACETLYLINDAN-1,3-DIONE

Devesh Kumar, V. Singh, N. Saxena, 2013 .

The Electronic Structure of Reduced Phosphovanadomolybdates and the Implications on Their Use in Catalytic Oxidation Initiated by Electron Transfer

R. Neumann, S. Shaik, Hui Chen, 2007 .

Properties and reactivities of nonheme iron(IV)-oxo versus iron(V)-oxo: long-range electron transfer versus hydrogen atom abstraction.

S. D. de Visser, Devesh Kumar, W. Nam, 2014, Physical chemistry chemical physics : PCCP.

Inversion of enantioselectivity of a mononuclear non-heme iron(II)-dependent hydroxylase by tuning the interplay of metal-center geometry and protein structure.

Erich Leitner, Devesh Kumar, E. Leitner, 2013, Angewandte Chemie.

A review on theoretical studies of various types of Drug-DNA Interaction

Devesh Kumar, Ramesh Chandra, Asheesh Kumar, 2018 .

Reactivity of high-valent iron-oxo species in enzymes and synthetic reagents: a tale of many states.

Sason Shaik, Hajime Hirao, Devesh Kumar, 2007, Accounts of chemical research.

Long-range electron transfer triggers mechanistic differences between iron(IV)-oxo and iron(IV)-imido oxidants.

S. D. de Visser, Devesh Kumar, Abayomi S Faponle, 2014, Journal of the American Chemical Society.

Mechanism of S-oxygenation by a cysteine dioxygenase model complex.

G. N. Sastry, S. D. de Visser, Devesh Kumar, 2012, The journal of physical chemistry. A.

Multistate reactivity in styrene epoxidation by compound I of cytochrome p450: mechanisms of products and side products formation.

S. Shaik, S. D. de Visser, Devesh Kumar, 2005, Chemistry.

Electro-optical effect of the nCOOCB liquid crystal molecules under the terahertz frequency range: A theoretical approach

Devesh Kumar, Pawan Singh, K. B. Thapa, 2020 .

Mechanistic insight into halide oxidation by non-heme iron complexes. Haloperoxidase versus halogenase activity.

S. D. de Visser, Devesh Kumar, P. Barman, 2013, Chemical communications.

Polarizability study of nematic liquid crystal 4-cyano-4′-pentylbiphenyl (5CB) and its nitrogen derivatives

Devesh Kumar, P. Upadhyay, M. K. Rastogi, 2015 .

Biotransformation of BPA via epoxidation catalyzed by Cytochrome P450

Devesh Kumar, Nidhi Awasthi, Rolly Yadav, 2022, Inorganic Chemistry Communications.

Hydrogen by Deuterium Substitution in an Aldehyde Tunes the Regioselectivity by a Nonheme Manganese(III)-Peroxo Complex.

S. D. de Visser, Devesh Kumar, P. Barman, 2019, Angewandte Chemie.

Drug metabolism by cytochrome p450 enzymes: what distinguishes the pathways leading to substrate hydroxylation over desaturation?

Jing Zhang, Rudi van Eldik, Devesh Kumar, 2015, Chemistry.

Interaction of Nucleic Acid Bases (NABs) with Graphene (GR) and Boron Nitride Graphene (BNG)

Asheesh Kumar, Devesh Kumar, 2020 .

SYNTHESIS AND CHARACTERIZATION OF SOME METAL COMPLEXES WITH IBA AS LIGAND DERIVED FROM 2–BENZOYLINDANE–1,3–DIONE

Devesh Kumar, V. Singh, N. Saxena, 2014 .

Molecular Ordering of a Nematogen at Phase Transition Temperature - A Theoretical Study

Devesh Kumar, V.G.K.M. Pisipati, D. Ojha, 2002 .

Tunable optical filter based on one-dimensional periodic structure composed of SiO2 and anisotropic metamaterial (AMM) with a liquid crystal defect layer sandwiched by two SiO2

Devesh Kumar, Pawan Singh, K. B. Thapa, 2019, International Journal of Modern Physics B.

Molecular spectroscopy and adverse optical properties of N-(p-hexyloxy-benzylidene)–p-toluidine (HBT) liquid crystal molecule studied by DFT methodology

Devesh Kumar, Pawan Singh, K. B. Thapa, 2020, IOP SciNotes.

Computational Investigations on Interactions Between DNA and Flavonols

Devesh Kumar, Ruchir Mishra, Nidhi Awasthi, 2021, Biointerface Research in Applied Chemistry.

Diheme Cytochrome c: Structure-Function Correlation and Effect of Heme-Heme Interactions.

S. P. Rath, F. Khan, Devesh Kumar, 2018, Inorganic chemistry.

Structure and mechanism leading to formation of the cysteine sulfinate product complex of a biomimetic cysteine dioxygenase model.

A. Schnegg, S. D. de Visser, Devesh Kumar, 2015, Chemistry.

Quantum mechanics/molecular mechanics study on the oxygen binding and substrate hydroxylation step in AlkB repair enzymes.

Matthew G. Quesne, Devesh Kumar, M. Quesne, 2014, Chemistry.

What factors influence the rate constant of substrate epoxidation by compound I of cytochrome P450 and analogous iron(IV)-oxo oxidants?

Devesh Kumar, S. D. de Visser, Devesh Kumar, 2010, Journal of the American Chemical Society.

Electronic properties of pentacoordinated heme complexes in cytochrome P450 enzymes: search for an Fe(I) oxidation state.

S. D. de Visser, Devesh Kumar, C. Porro, 2009, Physical chemistry chemical physics : PCCP.

How does product isotope effect prove the operation of a two-state "rebound" mechanism in C-H hydroxylation by cytochrome P450?

Sason Shaik, Devesh Kumar, S. Shaik, 2003, Journal of the American Chemical Society.

The "Rebound Controversy": An Overview and Theoretical Modeling of the Rebound Step in C-H Hydroxylation by Cytochrome P450

Sason Shaik, Sebastian Kozuch, David Danovich, 2004 .

Study of transmission property of periodic layer consisting of SiO2 and TiO2 layers with anisotropic liquid crystal (LC) and LiNbO3 as defect layers for optical switching

Devesh Kumar, Pawan Singh, K. B. Thapa, 2019, Results in Physics.

On the identity and reactivity patterns of the "second oxidant" of the T252A mutant of cytochrome P450cam in the oxidation of 5-methylenenylcamphor.

S. Shaik, Devesh Kumar, H. Hirao, 2006, Journal of inorganic biochemistry.

Biotransformation of Bisphenol by Human Cytochrome P450 2C9 Enzymes: A Density Functional Theory Study

M. Skaf, S. D. de Visser, Devesh Kumar, 2023, Inorganic chemistry.

A Systematic Account on Aromatic Hydroxylation by a Cytochrome P450 Model Compound I: A Low-Pressure Mass Spectrometry and Computational Study.

M. Crestoni, S. Fornarini, S. D. de Visser, 2016, Chemistry.

Axial ligand effect on the rate constant of aromatic hydroxylation by iron(IV)-oxo complexes mimicking cytochrome P450 enzymes.

S. D. de Visser, Devesh Kumar, G. Sastry, 2012, The journal of physical chemistry. B.

Effect of the axial ligand on substrate sulfoxidation mediated by iron(IV)-oxo porphyrin cation radical oxidants.

G. N. Sastry, S. D. de Visser, Devesh Kumar, 2011, Chemistry.

Effect of porphyrin ligands on the regioselective dehydrogenation versus epoxidation of olefins by oxoiron(IV) mimics of cytochrome P450.

S. D. de Visser, Devesh Kumar, W. Nam, 2009, The journal of physical chemistry. A.

The intrinsic axial ligand effect on propene oxidation by horseradish peroxidase versus cytochrome P450 enzymes

S. Shaik, P. K. Sharma, S. D. de Visser, 2005, JBIC Journal of Biological Inorganic Chemistry.

How do aldehyde side products occur during alkene epoxidation by cytochrome P450? Theory reveals a state-specific multi-state scenario where the high-spin component leads to all side products.

S. Shaik, S. D. de Visser, Devesh Kumar, 2004, Journal of inorganic biochemistry.

Interplay Between Steric and Electronic Effects: A Joint Spectroscopy and Computational Study of Nonheme Iron(IV)-Oxo Complexes.

Gourab Mukherjee, S. D. de Visser, Devesh Kumar, 2019, Chemistry.

Omnidirectional Reflection Band of One-dimensional Periodic Structure (1DPS) of Si/SiO2 with Defect Mode of Nematic Liquid Crystal (5CB)

Devesh Kumar, Pawan Singh, K. B. Thapa, 2019 .

Active species of horseradish peroxidase (HRP) and cytochrome P450: two electronic chameleons.

Sason Shaik, Walter Thiel, Devesh Kumar, 2003, Journal of the American Chemical Society.

Reduced graphene oxide contains a minimum of six oxygen atoms for higher dipolar strength: A DFT study

Devesh Kumar, Narinder Kumar, Bhavna Pal, 2020, French-Ukrainian Journal of Chemistry.

A predictive pattern of computed barriers for C-h hydroxylation by compound I of cytochrome p450.

Sason Shaik, Shimrit Cohen, Devesh Kumar, 2004, Journal of the American Chemical Society.

A valence bond modeling of trends in hydrogen abstraction barriers and transition states of hydroxylation reactions catalyzed by cytochrome P450 enzymes (Journal of the American Chemical Society (2008) 130, (10128-10140))

S. Shaik, Devesh Kumar, S. D. Visser, 2008 .

Effect of Reaction Temperature on Shape Evolution of Palladium Nanoparticles and Their Cytotoxicity against A-549 Lung Cancer Cells

Devesh Kumar, G. Pandey, Narinder Kumar, 2019, ACS omega.

DFT-based Study of Electric Field Effect on the Polarizability of Three Ringed Nematic Liquid Crystal Molecules

Asheesh Kumar, Devesh Kumar, J. Kumar, 2020, Makara Journal of Science.

Graphene layers on semi-finite 1D asymmetric periodic structure of Si/Glass materials with defect of nematic liquid crystal for a sensor device

Devesh Kumar, Pawan Singh, Narinder Kumar, 2019, Materials Research Express.

Correlation of mesogenic properties with intermolecular interaction energy for homologous series of HnCBP

J. Kumar, Devesh Kumar, M. Roychoudhury, 2017 .

Effect of the axial ligand on substrate sulfoxidation mediated by iron(IV)-oxo porphyrin cation radical oxidants.

G. N. Sastry, Devesh Kumar, Sam P. de Visser, 2011, Chemistry.

Assessing therapeutic potential of molecules: molecular property diagnostic suite for tuberculosis $$(\mathbf{MPDS}^{\mathbf{TB}})$$(MPDSTB)

Arun Sharma, Prasun Dutta, Devesh Kumar, 2017 .

Properties and reactivities of nonheme iron(IV)-oxo versus iron(V)-oxo: long-range electron transfer versus hydrogen atom abstraction.

S. D. de Visser, Devesh Kumar, W. Nam, 2014, Physical chemistry chemical physics : PCCP.

Tunable transmission of a nematic liquid crystal as defect in a 1D periodic structure of dielectric materials by orientation and re-orientation of liquid crystal molecules

Devesh Kumar, Pawan Singh, Narinder Kumar, 2018, The European Physical Journal E.

How is the reactivity of cytochrome P450cam affected by Thr252X mutation? A QM/MM study for X = serine, valine, alanine, glycine.

W. Thiel, Devesh Kumar, Muhannad Altarsha, 2009, Journal of the American Chemical Society.

Structure and mechanism leading to formation of the cysteine sulfinate product complex of a biomimetic cysteine dioxygenase model.

A. Schnegg, S. D. de Visser, Devesh Kumar, 2015, Chemistry.

Axial and equatorial ligand effects on biomimetic cysteine dioxygenase model complexes.

S. D. de Visser, Devesh Kumar, M. Quesne, 2012, Organic & biomolecular chemistry.

A valence bond modeling of trends in hydrogen abstraction barriers and transition states of hydroxylation reactions catalyzed by cytochrome P450 enzymes.

S. Shaik, S. D. de Visser, Devesh Kumar, 2008, Journal of the American Chemical Society.

Adsorption of small gas molecules on pure and Al-doped graphene sheet: a quantum mechanical study

Asheesh Kumar, Devesh Kumar, Dharmveer Singh, 2017, Bulletin of Materials Science.

Computer-generated high-valent iron--oxo and manganese--oxo species with polyoxometalate ligands: how do they compare with the iron--oxo active species of heme enzymes?

R. Neumann, S. Shaik, S. D. de Visser, 2004, Angewandte Chemie.

QM/MM study of the second proton transfer in the catalytic cycle of the D251N mutant of cytochrome P450cam.

Dongqi Wang, W. Thiel, Devesh Kumar, 2009, The journal of physical chemistry. B.

Interplay between two spin states determines the hydroxylation catalyzed by P450 monooxygenase from Trichoderma brevicompactum

Mushtaq Ahmed, Razak Hussain, Rolly Yadav, 2020, J. Comput. Chem..