
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 4oxalocrotonate tautomerase.

Ab initio based calculations of electrontransfer 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 selfconsistent field convergence with the augmented RoothaanHall energy function.

Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants.

Analysis of hydrogenbond 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 particleparticle random phase approximation.

Atomic contributions to the optical rotation angle as a quantitative probe of molecular chirality.

Autocatalytic intramolecular isopeptide bond formation in grampositive bacterial pili: a QM/MM simulation.

Biochemistry and theory of protoncoupled 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 multilamellar vesicles using short distance iMQCs.

Characterizing aqueous solution conformations of a peptide backbone using Raman optical activity computations.

Charge transfer excitations from particleparticle random phase approximationOpportunities and challenges arising from twoelectron deficient systems.

CoarseGrained Theory of Biological Charge Transfer with Spatially and Temporally Correlated Noise.

Communication: An exact shorttime solver for the timedependent Schrödinger equation.

Communication: An exact shorttime solver for the timedependent Schrödinger equation.

Concerted proton transfer mechanism of Clostridium thermocellum ribose5phosphate 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 carbonoxygen hydrogen bonding in AdoMetdependent methyltransferases.

Dedicated breast computed tomography: volume image denoising via a partialdiffusion equation based technique.

Densityfragment interaction approach for quantummechanical/molecularmechanical 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 3body:manybody integrated fragmentation method for weakly bound clusters and application to water clusters (H2O)(n = 310, 16, 17).

Development of nextgeneration photolabile copper cages with improved copper binding properties.

Distanceindependent charge recombination kinetics in cytochrome ccytochrome c peroxidase complexes: compensating changes in the electronic coupling and reorganization energies.

Dualtopology/dualcoordinate freeenergy simulation using QM/MM force field.

Dynamical secondorder BetheSalpeter 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 singlewall 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 nanometrescale coherence in soft matter.

Enhancing fourwavemixing processes by nanowire arrays coupled to a gold film.

Evaluating the extent of intramolecular charge transfer in the excited states of rhenium(I) donoracceptor complexes with timeresolved vibrational spectroscopy.

Exploring the conformational preferences of 20residue peptides in isolation: AcAla19Lys + H(+)vs. AcLysAla19 + 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.

Fullelectron calculation of effective electronic couplings and excitation energies of charge transfer states: Application to hole transfer in DNA pistacks.

Functional nanostructures from surface chemistry patterning.

Highresolution, >1 GHz NMR in unstable magnetic fields.

Highthroughput combinatorial database of electronic band structures for inorganic scintillator materials.

Higherorder split operator schemes for solving the Schrödinger equation in the timedependent wave packet method: applications to triatomic reactive scattering calculations.

Hyperpolarized carboncarbon 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 zeroquantum MRI.

Inhomogeneityfree heteronuclear iMQC.

Isolating quantum coherences in structural imaging using intermolecular doublequantum coherence MRI.

Isomerselective detection of hydrogenbond vibrations in the protonated water hexamer.

Lightdependent 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 highorder intermolecular multiplequantum coherences.

Manipulating unconventional CHbased 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 622201 standard: practical considerations regarding the choice of filter material.

Mechanism of Cdc25B phosphatase with the small molecule substrate pnitrophenyl phosphate from QM/MMMFEP calculations.

Mechanism of OMP decarboxylation in orotidine 5'monophosphate decarboxylase.

Model Peptide Studies Reveal a Mixed HistidineMethionine Cu(I) Binding Site at the NTerminus of Human Copper Transporter 1.

Molecules for organic electronics studied one by one.

Multispin echo spatial encoding provides threefold improvement of temperature precision during intermolecular zero quantum thermometry.

Nuclear quantum effects on an enzymecatalyzed reaction with reaction path potential: proton transfer in triosephosphate isomerase.

Optimizing singlemolecule 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 holetransport 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 nearinfrared 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 MOR2443 validated by sitedirected mutagenesis experiments.

Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid AllAtom and CoarseGrained 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 freeenergy 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 "chainofreplicas" methods.

Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations.

Revealing noncovalent interactions.

SN dissociation energies of Snitrosothiols: on the origins of nitrosothiol decomposition rates.

Search for quantum black hole production in highinvariantmass 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 1,3cyclohexadiene bound to a silicon surface.

Simultaneous acquisition of multiple orders of intermolecular multiplequantum 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 4oxalocrotonate tautomerase enzyme catalysis: understanding from theory and experiment.

Toward Building Protein Force Fields by ResidueBased 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.

TwoElectron Transfer Pathways.

Twophoton absorption properties of proquinoidal DAD and ADA quadrupolar chromophores.

Ultrafast intermolecular zero quantum spectroscopy.

Unraveling the stability of polypeptide helices: critical role of van der Waals interactions.

Vibrational control of electrontransfer reactions: a feasibility study for the fast coherent transfer regime.

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