Dan T. Major
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Israeli chemist
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Dan T. Majorchemistry Degrees
Chemistry
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Organic Chemistry
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Chemistry
Dan T. Major's Degrees
- Bachelors Chemistry Tel Aviv University
- PhD Chemistry Weizmann Institute of Science
Why Is Dan T. Major Influential?
(Suggest an Edit or Addition)According to Wikipedia, Dr. Dan Thomas Major is a Professor of Chemistry at Bar Ilan University specializing in Computational Chemistry. Biography Dan Major obtained his Ph.D. from the Chemistry Department at Bar-Ilan University in 2003, followed by three years as a postdoctoral fellow at the University of Minnesota working with Prof. Jiali Gao. In 2007 he moved to the Chemistry Department at Bar-Ilan University, where he is now a full professor.
Dan T. Major's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- From Surface ZrO2 Coating to Bulk Zr Doping by High Temperature Annealing of Nickel‐Rich Lithiated Oxides and Their Enhanced Electrochemical Performance in Lithium Ion Batteries (2018) (365)
- Mechanisms and free energies of enzymatic reactions. (2006) (309)
- Structural analysis of electrolyte solutions for rechargeable Mg batteries by stereoscopic means and DFT calculations. (2011) (224)
- Stabilizing nickel-rich layered cathode materials by a high-charge cation doping strategy: zirconium-doped LiNi0.6Co0.2Mn0.2O2 (2016) (189)
- Pushing the limit of layered transition metal oxide cathodes for high-energy density rechargeable Li ion batteries (2018) (187)
- Improving Energy Density and Structural Stability of Manganese Oxide Cathodes for Na-Ion Batteries by Structural Lithium Substitution (2016) (151)
- Origin of Structural Degradation During Cycling and Low Thermal Stability of Ni-Rich Layered Transition Metal-Based Electrode Materials (2017) (149)
- Layered Cathode Materials for Lithium-Ion Batteries: Review of Computational Studies on LiNi1–x–yCoxMnyO2 and LiNi1–x–yCoxAlyO2 (2020) (129)
- A combined quantum mechanical and molecular mechanical study of the reaction mechanism and alpha-amino acidity in alanine racemase. (2006) (114)
- Metallocorroles as Nonprecious-Metal Catalysts for Oxygen Reduction. (2015) (103)
- Studies of Aluminum-Doped LiNi0.5Co0.2Mn0.3O2: Electrochemical Behavior, Aging, Structural Transformations, and Thermal Characteristics (2015) (100)
- Unraveling the Effects of Al Doping on the Electrochemical Properties of LiNi0.5Co0.2Mn0.3O2 Using First Principles (2017) (90)
- (15N5)-Labeled Adenine Derivatives: Synthesis and Studies of Tautomerism by 15N NMR Spectroscopy and Theoretical Calculations (2001) (88)
- Polymer-surfactant interactions: binding mechanism of sodium dodecyl sulfate to poly(diallyldimethylammonium chloride). (2008) (85)
- An Integrated Path Integral and Free-Energy Perturbation-Umbrella Sampling Method for Computing Kinetic Isotope Effects of Chemical Reactions in Solution and in Enzymes. (2007) (81)
- Predicting accurate cathode properties of layered oxide materials using the SCAN meta-GGA density functional (2018) (79)
- Challenges posed to bornyl diphosphate synthase: diverging reaction mechanisms in monoterpenes. (2010) (77)
- Thermodynamic and kinetic studies of LiNi0.5Co0.2Mn0.3O2 as a positive electrode material for Li-ion batteries using first principles. (2016) (76)
- Putting DFT to the test: a first-principles study of electronic, magnetic, and optical properties of Co3O4. (2015) (75)
- Understanding the Role of Minor Molybdenum Doping in LiNi0.5Co0.2Mn0.3O2 Electrodes: from Structural and Surface Analyses and Theoretical Modeling to Practical Electrochemical Cells. (2018) (75)
- Electrostatically guided dynamics--the root of fidelity in a promiscuous terpene synthase? (2012) (70)
- Differential quantum tunneling contributions in nitroalkane oxidase catalyzed and the uncatalyzed proton transfer reaction (2009) (63)
- Unique Behavior of Dimethoxyethane (DME)/Mg(N(SO2CF3)2)2 Solutions (2016) (61)
- Improving Performance of LiNi0.8Co0.1Mn0.1O2 Cathode Materials for Lithium-Ion Batteries by Doping with Molybdenum-Ions: Theoretical and Experimental Studies (2019) (60)
- Structural and Kinetic Studies of Formate Dehydrogenase from Candida boidinii. (2016) (56)
- Study of Cathode Materials for Lithium-Ion Batteries: Recent Progress and New Challenges (2017) (56)
- Catalytic control in terpenoid cyclases: multiscale modeling of thermodynamic, kinetic, and dynamic effects. (2014) (53)
- Path Integral Simulations of Proton Transfer Reactions in Aqueous Solution Using Combined QM/MM Potentials. (2006) (51)
- Transition State Stabilization and α-Amino Carbon Acidity in Alanine Racemase (2006) (50)
- Endogenous Dynamic Nuclear Polarization for Natural Abundance 17O and Lithium NMR in the Bulk of Inorganic Solids. (2018) (49)
- Protonation studies of modified adenine and adenine nucleotides by theoretical calculations and (15)N NMR. (2002) (49)
- Implementation of the bisection sampling method in path integral simulations. (2005) (46)
- Challenges in computational studies of enzyme structure, function and dynamics. (2014) (45)
- Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water (2008) (45)
- Hybrid Quantum and Classical Simulations of the Dihydrofolate Reductase Catalyzed Hydride Transfer Reaction on an Accurate Semi-Empirical Potential Energy Surface. (2011) (45)
- Solvent polarization and kinetic isotope effects in nitroethane deprotonation and implications to the nitroalkane oxidase reaction. (2005) (42)
- Catalyzing racemizations in the absence of a cofactor: the reaction mechanism in proline racemase. (2009) (40)
- Molecular recognition in purinergic receptors. 2. Diastereoselectivity of the h-P2Y1-receptor. (2004) (39)
- Q6: A comprehensive toolkit for empirical valence bond and related free energy calculations (2018) (39)
- Towards a comprehensive understanding of the structural dynamics of a bacterial diterpene synthase during catalysis (2018) (38)
- Chemical Control in the Battle against Fidelity in Promiscuous Natural Product Biosynthesis: The Case of Trichodiene Synthase. (2017) (37)
- Can Anions Be Inserted into MXene? (2021) (35)
- Discovering Monoterpene Catalysis Inside Nanocapsules with Multiscale Modeling and Experiments. (2019) (32)
- What is the conformation of physiologically-active dinucleoside polyphosphates in solution? Conformational analysis of free dinucleoside polyphosphates by NMR and molecular dynamics simulations. (2010) (32)
- Formation of organic nanoparticles from volatile microemulsions. (2010) (32)
- Collective Reaction Coordinate for Hybrid Quantum and Molecular Mechanics Simulations: A Case Study of the Hydride Transfer in Dihydrofolate Reductase. (2012) (31)
- Electrostatic Control of Chemistry in Terpene Cyclases (2017) (31)
- Electronic Structure and Bonding in Co-Based Single and Mixed Valence Oxides: A Quantum Chemical Perspective. (2016) (31)
- Benchmarking the Ability of Common Docking Programs to Correctly Reproduce and Score Binding Modes in SARS-CoV-2 Protease Mpro (2021) (30)
- Molecular recognition in purinergic receptors. 1. A comprehensive computational study of the h-P2Y1-receptor. (2004) (30)
- Odd-even effect in molecular electronic transport via an aromatic ring. (2014) (30)
- Systematic First-Principles Investigation of Mixed Transition Metal Olivine Phosphates LiM1-yM′yPO4 (M/M′ = Mn, Fe, and Co) as Cathode Materials (2013) (29)
- Molecular recognition of modified adenine nucleotides by the P2Y(1)-receptor. 1. A synthetic, biochemical, and NMR approach. (1999) (29)
- Catalytic Control in the Facile Proton Transfer in Taxadiene Synthase (2017) (28)
- Path-Integral Calculations of Nuclear Quantum Effects in Model Systems, Small Molecules, and Enzymes via Gradient-Based Forward Corrector Algorithms. (2011) (28)
- Rapid Convergence of Energy and Free Energy Profiles with Quantum Mechanical Size in Quantum Mechanical-Molecular Mechanical Simulations of Proton Transfer in DNA. (2018) (28)
- Four-step access to the sesquiterpene natural product presilphiperfolan-1β-ol and unnatural derivatives via supramolecular catalysis. (2019) (27)
- Molecular dynamics simulations of the intramolecular proton transfer and carbanion stabilization in the pyridoxal 5'-phosphate dependent enzymes L-dopa decarboxylase and alanine racemase. (2011) (27)
- Classical and Quantum Modeling of Li and Na Diffusion in FePO4 (2015) (25)
- Structural trends in hybrid perovskites [Me2NH2]M[HCOO]3 (M = Mn, Fe, Co, Ni, Zn): computational assessment based on Bader charge analysis (2015) (25)
- Nuclear quantum effects and kinetic isotope effects in enzyme reactions. (2015) (25)
- Hybrid Quantum and Classical Simulations of the Formate Dehydrogenase Catalyzed Hydride Transfer Reaction on an Accurate Semiempirical Potential Energy Surface. (2012) (24)
- Slow-Starter Enzymes: Role of Active-Site Architecture in the Catalytic Control of the Biosynthesis of Taxadiene by Taxadiene Synthase. (2018) (24)
- Quantum and classical simulations of orotidine monophosphate decarboxylase: support for a direct decarboxylation mechanism. (2013) (24)
- Vacancy‐Driven High Rate Capabilities in Calcium‐Doped Na0.4MnO2 Cathodes for Aqueous Sodium‐Ion Batteries (2020) (23)
- Review of Computational Studies of NCM Cathode Materials for Li‐ion Batteries (2020) (22)
- Rules for the design of highly fluorescent nucleoside probes: 8-(substituted cinnamyl)-adenosine analogues. (2013) (22)
- How Accurate Are Transition States from Simulations of Enzymatic Reactions? (2014) (20)
- Anomalous magnetotransport behavior in Fe-doped MnNiGe alloys (2016) (20)
- Momentum Distribution as a Fingerprint of Quantum Delocalization in Enzymatic Reactions: Open-Chain Path-Integral Simulations of Model Systems and the Hydride Transfer in Dihydrofolate Reductase. (2012) (20)
- Free energy simulations of active-site mutants of dihydrofolate reductase. (2015) (20)
- A surprising substituent effect in corroles on the electrochemical activation of oxygen reduction. (2017) (19)
- Inhibition of crystallization and growth of celecoxib nanoparticles formed from volatile microemulsions. (2011) (18)
- Combined Experimental and Theoretical Study of Cobalt Corroles as Catalysts for Oxygen Reduction Reaction (2019) (18)
- Simulations of remote mutants of dihydrofolate reductase reveal the nature of a network of residues coupled to hydride transfer (2014) (18)
- Characterization of "mini-nucleotides" as P2X receptor agonists in rat cardiomyocyte cultures. An integrated synthetic, biochemical, and theoretical study. (1999) (18)
- Controlling dye aggregation, injection energetics and catalytic recombination in organic sensitizer based dye cells using a single electrolyte additive (2013) (17)
- The role of the Met20 loop in the hydride transfer in Escherichia coli dihydrofolate reductase (2017) (17)
- Boron doped Ni-rich LiNi0.85Co0.10Mn0.05O2 cathode materials studied by structural analysis, solid state NMR, computational modeling, and electrochemical performance (2021) (16)
- Theoretical Study of the Electrocatalytic Reduction of Oxygen by Metallocorroles (2018) (16)
- EnzyDock: Protein-Ligand Docking of Multiple Reactive States Along a Reaction Coordinate in Enzymes. (2019) (16)
- Understanding catalytic specificity in alanine racemase from quantum mechanical and molecular mechanical simulations of the arginine 219 mutant. (2010) (15)
- Structure of Carboxyl-Acid-Terminated Self-Assembled Monolayers from Molecular Dynamics Simulations and Hybrid Quantum Mechanics–Molecular Mechanics Vibrational Normal-Mode Analysis (2012) (15)
- Understanding the reaction mechanism and intermediate stabilization in mammalian serine racemase using multiscale quantum-classical simulations. (2015) (14)
- ((15)N(5))-labeled adenine derivatives: synthesis and studies of tautomerism by (15)N NMR spectroscopy and theoretical calculations. (2001) (14)
- A combined computational and experimental investigation of Mg doped α-Fe2O3. (2016) (13)
- β-Halo-α,β-unsaturated γ-sultones (2007) (13)
- Oscillatory Active-site Motions Correlate with Kinetic Isotope Effects in Formate Dehydrogenase. (2019) (13)
- Computational design of biofuels from terpenes and terpenoids (2019) (13)
- Identification of Highly Promising Antioxidants/Neuroprotectants Based on Nucleoside 5'-Phosphorothioate Scaffold. Synthesis, Activity, and Mechanisms of Action. (2015) (13)
- Evolutionary Effects on Bound Substrate p Ka in Dihydrofolate Reductase. (2018) (12)
- Enhancement of Structural, Electrochemical, and Thermal Properties of High-Energy Density Ni-Rich LiNi0.85Co0.1Mn0.05O2 Cathode Materials for Li-Ion Batteries by Niobium Doping. (2021) (12)
- A promising drug candidate for the treatment of glaucoma based on a P2Y6-receptor agonist (2018) (12)
- Current understanding and biotechnological application of the bacterial diterpene synthase CotB2 (2019) (12)
- Is it True That the Normal Valence-Length Correlation Is Irrelevant for Metal-Metal Bonds? (2016) (11)
- Hydrogen adsorption in ZIF-7: A DFT and ab-initio molecular dynamics study (2016) (11)
- The Impression of a Nonexisting Catalytic Effect: The Role of CotB2 in Guiding the Complex Biosynthesis of Cyclooctat-9-en-7-ol. (2020) (10)
- First principles model calculations of the biosynthetic pathway in selinadiene synthase. (2016) (10)
- Effect of Asp122 Mutation on the Hydride Transfer in E. coli DHFR Demonstrates the Goldilocks of Enzyme Flexibility. (2018) (10)
- Enzymatic control of product distribution in terpene synthases: insights from multiscale simulations. (2020) (10)
- Enzyme structure captures four cysteines aligned for disulfide relay (2014) (10)
- Facile structural elucidation of imidazoles and oxazoles based on NMR spectroscopy and quantum mechanical calculations (2010) (9)
- Phenyl-imidazolo-cytidine analogues: structure-photophysical activity relationship and ability to detect single DNA mismatch. (2014) (9)
- Comment on "Substrate Folding Modes in Trichodiene Synthase: A Determinant of Chemo- and Stereoselectivity". (2018) (9)
- Molecular recognition of modified adenine nucleotides by the P2Y(1)-receptor. 2. A computational approach. (1999) (9)
- Multinuclear Magnetic Resonance Spectroscopy and Density Function Theory Calculations for the Identification of the Equilibrium Species in THF Solutions of Organometallic Complexes Suitable As Electrolyte Solutions for Rechargeable Mg Batteries (2013) (9)
- Understanding the role of active site residues in CotB2 catalysis using a cluster model (2019) (8)
- Theoretical study of the pH-dependent photophysics of n1,n6-ethenoadenine and N3,N4-ethenocytosine (2003) (8)
- Q 6 : A comprehensive toolkit for empirical valence bond and related free energy calculations (2018) (8)
- Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Solution (2020) (8)
- Structure--activity relationship studies of 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propoxypropyl)thiourea, a non-nucleoside reverse transcriptase inhibitor of human immunodeficiency virus type-1. (2011) (7)
- Nucleoside-2',3'/3',5'-bis(thio)phosphate antioxidants are also capable of disassembly of amyloid beta42-Zn(ii)/Cu(ii) aggregates via Zn(ii)/Cu(ii)-chelation. (2016) (7)
- Magnetism in olivine-type LiCo(1-x)Fe(x)PO4 cathode materials: bridging theory and experiment. (2015) (7)
- Complex terpenes in one pot (2018) (7)
- Transition state stabilization and alpha-amino carbon acidity in alanine racemase. (2006) (7)
- Temperature-Dependent Kinetic Isotope Effects in R67 Dihydrofolate Reductase from Path-Integral Simulations (2021) (6)
- Monte Carlo- and Simulated-Annealing-Based Funneled Approach for the Prediction of Cation Ordering in Mixed Transition-Metal Oxide Materials (2020) (6)
- Practical Aspects of Multiscale Classical and Quantum Simulations of Enzyme Reactions. (2016) (6)
- Concentration-dependent Self-assembly of an Unusually Large Hexameric Hydrogen-bonded Molecular Cage. (2020) (6)
- Electrochemical and Structural Studies of LiNi0.85Co0.1Mn0.05O2, a Cathode Material for High Energy Density Li-Ion Batteries, Stabilized by Doping with Small Amounts of Tungsten (2021) (6)
- Cu(I) Controls Conformational States in Human Atox1 Metallochaperone: An EPR and Multiscale Simulation Study (2020) (6)
- Hybrid quantum and classical methods for computing kinetic isotope effects of chemical reactions in solutions and in enzymes. (2008) (5)
- Improved Sugar Puckering Profiles for Nicotinamide Ribonucleoside for Hybrid QM/MM Simulations. (2016) (5)
- Rhodamine 101 Conjugates of Triterpenoic Amides Are of Comparable Cytotoxicity as Their Rhodamine B Analogs (2022) (5)
- A cost-effective water-in-salt electrolyte enables highly stable operation of a 2.15-V aqueous lithium-ion battery (2021) (5)
- Chapter 5:Kinetic Isotope Effects from Hybrid Classical and Quantum Path Integral Computations (2009) (5)
- The sonochemical synthesis and characterization of mesoporous chiral titania using a chiral inorganic precursor. (2010) (5)
- Topotactic elimination of water across a C-C ligand bond in a dense 3-D metal-organic framework. (2014) (5)
- Nuclear quantum effects in chemical reactions via higher-order path-integral calculations (2015) (5)
- First-principles evaluation of the inherent stabilities of pure LixMPO4 (M=Mn, Fe, Co,) and mixed binary LixFeyM′1-yPO4 (M'=Mn, Co) olivine phosphates (2016) (5)
- Thermodynamic and Kinetic Control Determine the Sesquiterpene Reaction Pathways Inside Nanocapsules (2020) (5)
- Molecular Dynamics Simulations of the Apo and Holo States of the Copper Binding Protein CueR Reveal Principal Bending and Twisting Motions. (2021) (4)
- Acylation or phosphorylation of hydroxyurea unexpectedly takes place on N rather than on O, leading to the formation of amides instead of the expected esters (2015) (4)
- Multiscale Quantum‐Classical Simulations of Enzymes (2014) (4)
- Structural and magnetic investigations on Cu-doped MnV2O6 compound: Experiment and theory (2020) (4)
- Path‐integral calculations of heavy atom kinetic isotope effects in condensed phase reactions using higher‐order trotter factorizations (2012) (4)
- Mechanisms and Free Energies of Enzymatic Reactions (2006) (4)
- Crystal structure of LepI, a SAM-dependent multi-functional enzyme in leporin biosynthesis (2019) (3)
- Analysis of the Spectroscopic Aspects of Cationic Dye Basic Orange 21. (2015) (3)
- Adenosine/guanosine-3',5'-bis-phosphates as biocompatible and selective Zn2+-ion chelators. Characterization and comparison with adenosine/guanosine-5'-di-phosphate. (2015) (3)
- Studies of Mg2+/Ca2+ complexes of naturally occurring dinucleotides: potentiometric titrations, NMR, and molecular dynamics (2012) (3)
- Chapter 10:Nuclear Quantum Effects in Enzymatic Reactions (2016) (3)
- Crystal structure of LepI, a multifunctional SAM-dependent enzyme which catalyzes pericyclic reactions in leporin biosynthesis. (2019) (3)
- Transporter Protein-Guided Genome Mining for Head-to-Tail Cyclized Bacteriocins (2021) (2)
- Quantum Mechanical Methods for Biomolecular Simulations (2009) (2)
- Electron-Hybridization-Induced Enhancement of Photoactivity in Indium-Doped Co3O4 (2016) (1)
- Recent Advances in Cathode Materials for Li-Ion Batteries (2016) (1)
- (15N5)-Labeled Adenine Derivatives: Synthesis and Studies of Tautomerism by 15N NMR Spectroscopy and Theoretical Calculations. (2001) (1)
- Shaping Polyyne Rods by Using an Electric Field (2017) (1)
- Putting DFT to the Test: A First-Principles Study of Electronic, Magnetic, and Optical Properties of Co$_{\mathrm{3}}$O$_{\mathrm{4}}$ (2016) (1)
- Understanding the competing pathways leading to hydropyrene and isoelisabethatriene (2022) (0)
- A promising drug candidate for the treatment of glaucoma based on a P2Y6-receptor agonist (2018) (0)
- Copper coordination states affect the flexibility of copper Metallochaperone Atox1: Insights from molecular dynamics simulations (2022) (0)
- Special Issue: Computational Materials Science in Israel (2020) (0)
- The Study of MgTFSI 2 /Ether Solutions for Rechargeable Magnesium Batteries (2016) (0)
- First principles study of electrocatalytic behavior of olivine phosphates with mixed alkali and mixed transition metal atoms (2020) (0)
- Origin of Catalysis by Nitroalkane Oxidase. (2022) (0)
- High-Energy Ni-Rich LiNi0.85Co0.1Mn0.05O2 Cathode Material for Li-Ion Batteries Enhanced by Nd- and Y-Doping. A Structural, Electrochemical, and Thermal Investigation (2022) (0)
- Cooperative Intrinsic Basicity and Hydrogen Bonding Render SmI2 More Azaphilic than Oxophilic (2022) (0)
- Magnetism in Olivine-type LiCo$_{\mathrm{1-x}}$Fe$_{\mathrm{x}}$PO$_{\mathrm{4}}$ Cathode Materials: Bridging Theory and Experiment (2016) (0)
- Towards a comprehensive understanding of the structural dynamics of a bacterial diterpene synthase during catalysis (2018) (0)
- Coexistence of Rashba effect and spin–valley coupling in TiX2 (X = Te, S, and Se) based heterostructures (2022) (0)
- Crystal structure of CotB2 C-terminal truncation (2018) (0)
- Nitroalkane oxidase: mutant402N crystallized with nitroethane (2009) (0)
- Crystal structure of CotB2 in complex with alendronate (2018) (0)
- A Combined Computational and Experimental Investigation of Mg Doped 2 3 (2015) (0)
- Crystal structure of Candida boidinii formate dehydrogenase (2016) (0)
- Crystal structure of Candida boidinii formate dehydrogenase complexed with NAD+ and azide (2016) (0)
- Crystal structure of CotB2 in complex with 2-fluoro-3,7,18-dolabellatriene (2018) (0)
- Computational Insights to the Layered-to-Spinel Structural Transformation in Ni-Rich Lithiated Transition Metals Oxide Materials (LiNixCoyMnzO2) (2016) (0)
- Crystal structure of CotB2 variant F107A (2018) (0)
- Stabilizing Ni-Rich High Energy Cathodes for Advanced Lithium-Ion Batteries: The Case of LiNi0.9Co0.1O2 (2023) (0)
- -Halo-a,-unsaturated ?-Sultones (2008) (0)
- Spectroscopic Characteristics of the Cationic Dye Basic Orange 21 in Leukocytes (2016) (0)
- Acylation or Phosphorylation of Hydroxyurea Unexpectedly Takes Place on N Rather than on O, Leading to the Formation of Amides Instead of the Expected Esters. (2015) (0)
- Beta-halo-alpha,beta-unsaturated gamma-sultones. (2007) (0)
- Studies of Mg2+/Ca2+ complexes of naturally occurring dinucleotides: potentiometric titrations, NMR, and molecular dynamics (2012) (0)
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