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Experimental benchmark data and systematic evaluation of two a posteriori, polarizable-continuum corrections for vertical excitation energies in solution.Stabilization and rovibronic spectra of the T-shaped and linear ground-state conformers of a weakly bound rare-gas-homonuclear dihalogen complex: He...Br2.Infrared photodissociation of a water molecule from a flexible molecule-H2O complex: rates and conformational product yields following XH stretch excitation.Structure of the aqueous electron: assessment of one-electron pseudopotential models in comparison to experimental data and time-dependent density functional theory.Advances in methods and algorithms in a modern quantum chemistry program package.First-principles, quantum-mechanical simulations of electron solvation by a water cluster.A Structural Model for a Self-Assembled Nanotube Provides Insight into Its Exciton Dynamics.Time-resolved infrared spectroscopy of the lowest triplet state of thymine and thymidine.Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method.Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory.Achieving the CCSD(T) Basis-Set Limit in Sizable Molecular Clusters: Counterpoise Corrections for the Many-Body Expansion.Many-Body Expansion with Overlapping Fragments: Analysis of Two Approaches.Accurate description of intermolecular interactions involving ions using symmetry-adapted perturbation theory.Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers.Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals.Approaching the complete-basis limit with a truncated many-body expansion.Accelerated, energy-conserving Born-Oppenheimer molecular dynamics via Fock matrix extrapolation.Charge penetration and the origin of large O-H vibrational red-shifts in hydrated-electron clusters, (H2O)n-.What Is the Price of Open-Source Software?Accuracy and limitations of second-order many-body perturbation theory for predicting vertical detachment energies of solvated-electron clusters.Charge-transfer excited states in a pi-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theory.Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories.Calculation of electron detachment energies for water cluster anions: an appraisal of electronic structure methods, with application to (H2O)20- AND (H2O)24-.Optical spectroscopy of the bulk and interfacial hydrated electron from ab initio calculations.Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions.Self-consistent predictor/corrector algorithms for stable and efficient integration of the time-dependent Kohn-Sham equation.Understanding the many-body expansion for large systems. III. Critical role of four-body terms, counterpoise corrections, and cutoffs.Accuracy of finite-difference harmonic frequencies in density functional theory.Evidence for Singlet Fission Driven by Vibronic Coherence in Crystalline Tetracene.Analytic derivative couplings and first-principles exciton/phonon coupling constants for an ab initio Frenkel-Davydov exciton model: Theory, implementation, and application to compute triplet exciton mobility parameters for crystalline tetracene.Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3.Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces.Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models.Understanding the many-body expansion for large systems. I. Precision considerations.Local Excitation Approximations to Time-Dependent Density Functional Theory for Excitation Energies in Solution.Excited-state deactivation pathways in uracil versus hydrated uracil: solvatochromatic shift in the (1)nπ* state is the key.Polarization-bound quasi-continuum states are responsible for the "blue tail" in the optical absorption spectrum of the aqueous electron.Both intra- and interstrand charge-transfer excited states in aqueous B-DNA are present at energies comparable to, or just above, the (1)pipi* excitonic bright states.Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems.Low-Scaling Quantum Chemistry Approach to Excited-State Properties via an ab Initio Exciton Model: Application to Excitation Energy Transfer in a Self-Assembled Nanotube.
P50
Q30886474-D84764DC-2C7D-43F5-90CB-4A846599FB02Q33223795-3E1A3B70-9500-4FD2-97CE-986707B772DEQ33281912-A3BF7E4C-1F77-4528-BD75-53EE6BB5425CQ34059979-5E40C00D-D9FE-4521-80DA-A4B52095D164Q34556469-0F2D5397-DA0A-45A3-AEBC-6A6C0DAFE770Q35080599-D508E363-0C15-4D31-A36D-C3B7897FC124Q35766865-2B7D61F3-BA57-4F8C-9BD9-1F892B5EAF51Q37426231-D4443E18-B890-4FB1-9EDD-102B0A092FF8Q37607031-D42BB5F0-E7FE-4F79-A073-7AA998852187Q39628144-7E7ADC82-6DD6-4C80-92F3-EFB7F6CE3A90Q40169335-25113CC6-9803-4D84-B98C-24C135DB3A23Q40298269-F4858C0D-58CD-4A58-81C0-2E037135D421Q40314377-07132F53-D0CA-4443-822F-435234599555Q41219653-CA52CABE-2C80-4612-AA3A-FC3EB1D469BEQ41452951-02A3C481-DFAC-402D-84CA-C72F50A0B8B4Q43639331-E2EDD597-B64F-4A59-B65B-8ABCB43B9E17Q46051597-EFEA1258-CE55-4E03-8415-6B66759637E6Q46170648-A482DBE2-31E3-4D68-93E4-F253E48C3819Q46219676-12C44A62-F420-42D4-BCDF-2291216A3208Q46495026-688D6675-330D-437B-8FD8-2B2ADF2266CCQ46625049-B28EF354-0EB3-4168-A904-4BDC17FEE519Q46682035-41BC1570-BE9C-424D-A291-27696A7D96FAQ46753165-B40701C0-458E-4B9A-A27E-2233A28C3C95Q46926611-5F4C3454-9113-4843-B92A-A03E9E766A0DQ47437936-281CE395-5227-4CBB-8120-0D697BBE6E84Q47553171-B15F2398-67EF-4382-ACE3-9ED05E2F4EAAQ47816075-D78D6884-BDD9-4FFD-9BF4-7F06E418B707Q47850723-716FD3BD-C470-4BAD-8F9A-5181A5C3EBC5Q48045440-2FF96ED8-CF78-40CF-92C0-DDE1E30954EFQ48048324-B6398236-0C23-4287-B8E1-6FE2B228A4F7Q48198664-66BB22E4-A9DB-4FCF-866E-76CD6AF067E6Q48706216-F84F8A34-9EAB-4813-ADC8-D6D08E9A2C6AQ48711770-865090FF-5322-47CA-A64B-8D4D4C59D9C9Q48848792-B5594245-B505-4543-96D2-D7466EC1F8D8Q50206665-81EDDA96-E357-44A1-8E8C-161DF4C6FED4Q50226255-8E2B003A-8F74-4595-90FE-3988E857A16CQ50443825-68A751AF-AA7A-42EF-BD48-B114906AA7E6Q50615712-5F2410B2-20E6-4E3E-A2FA-25D6EEBA5B72Q50661999-74FDA3E5-208D-456A-95F5-09429696C5D2Q50779555-F9724685-A590-4187-8540-2FF6CC1AF185
P50
description
hulumtues
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
John M Herbert
@ast
John M Herbert
@en
John M Herbert
@es
John M Herbert
@nl
John M Herbert
@sl
type
label
John M Herbert
@ast
John M Herbert
@en
John M Herbert
@es
John M Herbert
@nl
John M Herbert
@sl
prefLabel
John M Herbert
@ast
John M Herbert
@en
John M Herbert
@es
John M Herbert
@nl
John M Herbert
@sl
P1053
A-9573-2008
P106
P21
P31
P3829
P496
0000-0002-1663-2278