about
Competing quantum effects in the dynamics of a flexible water model.Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site.Unraveling quantum mechanical effects in water using isotopic fractionation.Unraveling the dynamics and structure of functionalized self-assembled monolayers on gold using 2D IR spectroscopy and MD simulationsRing-polymer molecular dynamics: quantum effects in chemical dynamics from classical trajectories in an extended phase space.Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges.Efficient stochastic thermostatting of path integral molecular dynamics.An efficient ring polymer contraction scheme for imaginary time path integral simulations.Nonadiabatic Dynamics in Atomistic Environments: Harnessing Quantum-Classical Theory with Generalized Quantum Master Equations.Quantum fluctuations and isotope effects in ab initio descriptions of water.Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics.Multiple time step integrators in ab initio molecular dynamics.Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory.Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice.Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects.Electrostatic Control of Regioselectivity in Au(I)-Catalyzed Hydroarylation.Simulating Nuclear and Electronic Quantum Effects in Enzymes.Proton Network Flexibility Enables Robustness and Large Electric Fields in the Ketosteroid Isomerase Active Site.The Interplay of Structure and Dynamics in the Raman Spectrum of Liquid Water over the Full Frequency and Temperature Range.Generalized quantum master equations in and out of equilibrium: When can one win?Accurate nonadiabatic quantum dynamics on the cheap: making the most of mean field theory with master equations.Growing point-to-set length scale correlates with growing relaxation times in model supercooled liquids.Reduced density matrix hybrid approach: application to electronic energy transfer.Reduced density matrix hybrid approach: an efficient and accurate method for adiabatic and non-adiabatic quantum dynamics.Efficient methods and practical guidelines for simulating isotope effects.Efficient multiple time scale molecular dynamics: Using colored noise thermostats to stabilize resonancesOn the exact continuous mapping of fermionsA fast path integral method for polarizable force fieldsA refined ring polymer contraction scheme for systems with electrostatic interactionsOxygen as a site specific probe of the structure of water and oxide materialsTheory and simulations of quantum glass forming liquidsIsotope effects in water as investigated by neutron diffraction and path integral molecular dynamicsInterface-limited growth of heterogeneously nucleated ice in supercooled waterDecoding the spectroscopic features and time scales of aqueous proton defectsUnraveling electronic absorption spectra using nuclear quantum effects: Photoactive yellow protein and green fluorescent protein chromophores in waterHiding in the Crowd: Spectral Signatures of Overcoordinated Hydrogen-Bond EnvironmentsThe Quest for Accurate Liquid Water Properties from First PrinciplesAccurate and efficient DFT-based diabatization for hole and electron transfer using absolutely localized molecular orbitalsBeyond Badger's Rule: The Origins and Generality of the Structure-Spectra Relationship of Aqueous Hydrogen BondsQuantum kinetic energy and isotope fractionation in aqueous ionic solutions
P50
Q33443095-77CF0D9A-878C-4959-97CF-171B2909CDD6Q34830922-157D12B2-2880-4C72-83F9-D4DF0DB653BDQ35991590-3B00DA68-8A65-4C54-BDBC-010C98381FBFQ37173153-C1D34080-85CD-4ED3-A8D7-4DBD255FDA6CQ38072481-311077CA-9721-4B62-B19B-C35B75DA77D6Q38799308-244DE721-B1BD-47BE-AD55-86C18B0EFABCQ39831821-DC6DF45A-1298-496E-8CD7-C0B203518031Q40071454-DC4F42F5-0151-4B47-925B-A08274C8EC92Q43971023-14EC96E7-094A-4D8F-92A2-3ED4706C86E4Q44576901-E0919955-9ACD-451E-9EC2-FCDCC7890CA4Q45142409-69486AE6-9B01-4C8F-BCB0-F1240BC5209EQ45186663-44613C48-225C-4038-B089-1742389BB5C5Q45959200-7EB226C7-ECDC-48BE-9401-5300E019ACF7Q46010217-41140D83-0DCB-474B-81CE-C909AF6BB244Q46105960-744F6617-1D56-47A2-950D-913DEB839D62Q46149816-109B1EFA-0D5E-4CDD-984A-FFAD7254B762Q46378453-4224984B-F6FB-4A56-AF24-1E9172F2E576Q46846075-B53C6226-7AD1-4B79-85E4-BFDED8208FC2Q47690890-4DDB9601-CB36-49DB-97B2-23656E47E102Q50645838-AF0176FC-29FF-40E1-A4A2-358A33ADA56CQ50951406-57E1B41C-F863-4B3F-9EBD-5D78D30F35C2Q51320356-130E9701-A1CF-4E27-84F4-820E135E052CQ51411827-CA07A136-4A43-4F32-B8CE-F1A63809030EQ51436293-A567142E-7F51-4D36-B104-A25AB9B0498BQ53346454-24273894-79E8-44DF-A2AB-BD1473119B29Q58188265-7938465C-6129-44DD-B3F8-3B810CBE149DQ58699360-B80E4F3C-B434-4AF9-817A-CCD0AFB84EC8Q60303406-D8C476AD-6111-4DBA-8C5B-F37D2DF038BCQ60303413-34BD927D-BDC8-4949-94E8-1E19CF970938Q82628984-B2774120-CEB1-4215-9343-A0F77A6BE6FBQ83501696-186D7D1D-9CF3-4FE2-9A61-AE7A9D0EC3C9Q84472575-E4E9155D-E8B1-4D18-98B2-142551980184Q87040844-5AE04B48-8393-4E16-95F4-50CF7F69B463Q89117658-FB2F47ED-948A-403E-956C-8130027C1909Q90210286-2D33AD42-6884-4623-AE33-3D403376CE6CQ90252089-D4814A7A-824B-4B32-9255-A735E4E025C9Q91003810-DABDA2E6-F7F8-4111-887C-7712AB318B97Q91058308-9680CFB3-388F-4801-8A4F-8DC2DA52428EQ91418276-7AEC9302-3F2C-41F7-9C36-7045D53B8DADQ92672099-35BB3A1D-3489-40FE-8A22-E34AA1460A65
P50
description
hulumtues
@sq
researcher
@en
ricercatore
@it
wetenschapper
@nl
հետազոտող
@hy
name
Thomas E Markland
@ast
Thomas E Markland
@nl
Thomas E Markland
@sl
Thomas E. Markland
@en
Thomas E. Markland
@es
type
label
Thomas E Markland
@ast
Thomas E Markland
@nl
Thomas E Markland
@sl
Thomas E. Markland
@en
Thomas E. Markland
@es
prefLabel
Thomas E Markland
@ast
Thomas E Markland
@nl
Thomas E Markland
@sl
Thomas E. Markland
@en
Thomas E. Markland
@es
P106
P214
P244
P101
P21
P214
P244
no2011132270
P31
P3835
thomas-markland
P496
0000-0002-2747-0518
P734
P735
P7859
lccn-no2011132270