Quantum Theory

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  Subject Areas on Research

  • A benchmark comparison of σ/σ and π/π dispersion: the dimers of naphthalene and decalin, and coronene and perhydrocoronene. 
  • A pseudobond parametrization for improved electrostatics in quantum mechanical/molecular mechanical simulations of enzymes. 
  • Ab initio QM/MM study shows there is no general acid in the reaction catalyzed by 4-oxalocrotonate tautomerase. 
  • Ab initio based calculations of electron-transfer rates in metalloproteins. 
  • Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: fractional electron approach. 
  • Absolute temperature imaging using intermolecular multiple quantum MRI. 
  • Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function. 
  • Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants. 
  • Analysis of hydrogen-bond interaction potentials from the electron density: integration of noncovalent interaction regions. 
  • Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment. 
  • Analytic gradients, geometry optimization and excited state potential energy surfaces from the particle-particle random phase approximation. 
  • Atomic contributions to the optical rotation angle as a quantitative probe of molecular chirality. 
  • Autocatalytic intramolecular isopeptide bond formation in gram-positive bacterial pili: a QM/MM simulation. 
  • Biochemistry and theory of proton-coupled electron transfer. 
  • Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method. 
  • Cell permeable fluorescent receptor for detection of H2PO4(-) in aqueous solvent. 
  • Characterization of restricted diffusion in uni- and multi-lamellar vesicles using short distance iMQCs. 
  • Characterizing aqueous solution conformations of a peptide backbone using Raman optical activity computations. 
  • Charge transfer excitations from particle-particle random phase approximation-Opportunities and challenges arising from two-electron deficient systems. 
  • Coarse-Grained Theory of Biological Charge Transfer with Spatially and Temporally Correlated Noise. 
  • Communication: An exact short-time solver for the time-dependent Schrödinger equation. 
  • Communication: An exact short-time solver for the time-dependent Schrödinger equation. 
  • Concerted proton transfer mechanism of Clostridium thermocellum ribose-5-phosphate isomerase. 
  • Conductive junctions with parallel graphene sheets. 
  • Conical intersections in solution: formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics method. 
  • Conservation and functional importance of carbon-oxygen hydrogen bonding in AdoMet-dependent methyltransferases. 
  • Dedicated breast computed tomography: volume image denoising via a partial-diffusion equation based technique. 
  • Density-fragment interaction approach for quantum-mechanical/molecular-mechanical calculations with application to the excited states of a Mg(2+)-sensitive dye. 
  • Detection of subtle lung nodules: relative influence of quantum and anatomic noise on chest radiographs. 
  • Development of a 3-body:many-body integrated fragmentation method for weakly bound clusters and application to water clusters (H2O)(n = 3-10, 16, 17). 
  • Development of next-generation photolabile copper cages with improved copper binding properties. 
  • Distance-independent charge recombination kinetics in cytochrome c-cytochrome c peroxidase complexes: compensating changes in the electronic coupling and reorganization energies. 
  • Dual-topology/dual-coordinate free-energy simulation using QM/MM force field. 
  • Dynamical second-order Bethe-Salpeter equation kernel: a method for electronic excitation beyond the adiabatic approximation. 
  • Dynamical treatment of charge transfer through duplex nucleic acids containing modified adenines. 
  • Dynamics and transient absorption spectral signatures of the single-wall carbon nanotube electronically excited triplet state. 
  • Effect of steady illumination on the binding of carbon monoxide by carboxymethylated cytochrome c. 
  • Effects of undersampling on the proper interpretation of modulation transfer function, noise power spectra, and noise equivalent quanta of digital imaging systems. 
  • Elastic properties of single amylose chains in water: a quantum mechanical and AFM study. 
  • Elucidating solvent contributions to solution reactions with ab initio QM/MM methods. 
  • Engineering nanometre-scale coherence in soft matter. 
  • Enhancing four-wave-mixing processes by nanowire arrays coupled to a gold film. 
  • Evaluating the extent of intramolecular charge transfer in the excited states of rhenium(I) donor-acceptor complexes with time-resolved vibrational spectroscopy. 
  • Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H(+)vs. Ac-Lys-Ala19 + H(+) and the current reach of DFT. 
  • First observation of B(s)(0) → J/ψη and B(s)(0) → J/ψη'. 
  • Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods. 
  • Full-electron calculation of effective electronic couplings and excitation energies of charge transfer states: Application to hole transfer in DNA pi-stacks. 
  • Functional nanostructures from surface chemistry patterning. 
  • High-resolution, >1 GHz NMR in unstable magnetic fields. 
  • High-throughput combinatorial database of electronic band structures for inorganic scintillator materials. 
  • Higher-order split operator schemes for solving the Schrödinger equation in the time-dependent wave packet method: applications to triatomic reactive scattering calculations. 
  • Hyperpolarized carbon-carbon intermolecular multiple quantum coherences. 
  • Identification of quantitative trait loci and a candidate locus for freezing tolerance in controlled and outdoor environments in the overwintering crucifer Boechera stricta. 
  • Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length. 
  • In vivo noninvasive detection of Brown Adipose Tissue through intermolecular zero-quantum MRI. 
  • Inhomogeneity-free heteronuclear iMQC. 
  • Isolating quantum coherences in structural imaging using intermolecular double-quantum coherence MRI. 
  • Isomer-selective detection of hydrogen-bond vibrations in the protonated water hexamer. 
  • Light-dependent magnetoreception: quantum catches and opponency mechanisms of possible photosensitive molecules. 
  • Liquid water simulations with the density fragment interaction approach. 
  • Magnetic resonance microscopic imaging based on high-order intermolecular multiple-quantum coherences. 
  • Manipulating unconventional CH-based hydrogen bonding in a methyltransferase via noncanonical amino acid mutagenesis. 
  • Measurement of J/ψ azimuthal anisotropy in Au+Au collisions at sqrt[s(NN)]=200 GeV. 
  • Measurement of the detective quantum efficiency in digital detectors consistent with the IEC 62220-1 standard: practical considerations regarding the choice of filter material. 
  • Mechanism of Cdc25B phosphatase with the small molecule substrate p-nitrophenyl phosphate from QM/MM-MFEP calculations. 
  • Mechanism of OMP decarboxylation in orotidine 5'-monophosphate decarboxylase. 
  • Model Peptide Studies Reveal a Mixed Histidine-Methionine Cu(I) Binding Site at the N-Terminus of Human Copper Transporter 1. 
  • Molecules for organic electronics studied one by one. 
  • Multi-spin echo spatial encoding provides three-fold improvement of temperature precision during intermolecular zero quantum thermometry. 
  • Nuclear quantum effects on an enzyme-catalyzed reaction with reaction path potential: proton transfer in triosephosphate isomerase. 
  • Optimizing single-molecule conductivity of conjugated organic oligomers with carbodithioate linkers. 
  • Order parameter fluctuations at a buried quantum critical point. 
  • PNA versus DNA: effects of structural fluctuations on electronic structure and hole-transport mechanisms. 
  • Parallel iterative reaction path optimization in ab initio quantum mechanical/molecular mechanical modeling of enzyme reactions. 
  • Photochemical degradation of polycyclic aromatic hydrocarbons in oil films. 
  • Probing near-infrared photorelaxation pathways in eumelanins and pheomelanins. 
  • Pseudobond parameters for QM/MM studies involving nucleosides, nucleotides, and their analogs. 
  • QM/MM model of the mouse olfactory receptor MOR244-3 validated by site-directed mutagenesis experiments. 
  • Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations. 
  • Quantum computing: chemistry from photons. 
  • Quantum mechanics simulation of protein dynamics on long timescale. 
  • Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface. 
  • Quantum noise properties of CT images with anatomical textured backgrounds across reconstruction algorithms: FBP and SAFIRE. 
  • Reaction path determination for quantum mechanical/molecular mechanical modeling of enzyme reactions by combining first order and second order "chain-of-replicas" methods. 
  • Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations. 
  • Revealing noncovalent interactions. 
  • S-N dissociation energies of S-nitrosothiols: on the origins of nitrosothiol decomposition rates. 
  • Search for quantum black hole production in high-invariant-mass lepton+jet final states using pp collisions at √s=8  TeV and the ATLAS detector. 
  • Sensing of molecules using quantum dynamics. 
  • Sequential quadratic programming method for determining the minimum energy path. 
  • Simulation of scanning tunneling microscope images of 1,3-cyclohexadiene bound to a silicon surface. 
  • Simultaneous acquisition of multiple orders of intermolecular multiple-quantum coherence images in vivo. 
  • Structural and pH dependence of excited state PCET reactions involving reductive quenching of the MLCT excited state of [RuII(bpy)2(bpz)]2+ by hydroquinones. 
  • The protein backbone makes important contributions to 4-oxalocrotonate tautomerase enzyme catalysis: understanding from theory and experiment. 
  • Toward Building Protein Force Fields by Residue-Based Systematic Molecular Fragmentation and Neural Network. 
  • Transient Hoogsteen base pairs in canonical duplex DNA. 
  • Transmission coefficient calculation for proton transfer in triosephosphate isomerase based on the reaction path potential method. 
  • Two-Electron Transfer Pathways. 
  • Two-photon absorption properties of proquinoidal D-A-D and A-D-A quadrupolar chromophores. 
  • Ultrafast intermolecular zero quantum spectroscopy. 
  • Unraveling the stability of polypeptide helices: critical role of van der Waals interactions. 
  • Vibrational control of electron-transfer reactions: a feasibility study for the fast coherent transfer regime. 
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  Keywords of People

  • Beratan, David N., R.J. Reynolds Professor of Chemistry, Duke University Energy Initiative