about
Surface chemistry: key to control and advance myriad technologies.Experimental and theoretical study of the metastable decay of negatively charged nucleosides in the gas phase.NCO(-), a key fragment upon dissociative electron attachment and electron transfer to pyrimidine bases: site selectivity for a slow decay process.Charge localization in a diamine cation provides a test of energy functionals and self-interaction correctionA DFT study of H-dissolution into the bulk of a crystalline Ni(111) surface: a chemical identifier for the reaction kinetics.Quantum and classical dynamics of reactive scattering of H2 from metal surfaces.Magnetic exchange force microscopy: theoretical analysis of induced magnetization reversals.Quantum tunneling during interstellar surface-catalyzed formation of water: the reaction H + H2O2 → H2O + OH.Microcanonical and thermal instanton rate theory for chemical reactions at all temperatures.Formation of the prebiotic molecule NH2CHO on astronomical amorphous solid water surfaces: accurate tunneling rate calculations.Classical to quantum mechanical tunneling mechanism crossover in thermal transitions between magnetic states.Atomic Scale Formation Mechanism of Edge Dislocation Relieving Lattice Strain in a GeSi overlayer on Si(001).Self-interaction corrected density functional calculations of molecular Rydberg states.Molecular rearrangement reactions in the gas phase triggered by electron attachment.Derivation of instanton rate theory from first principles.Foundations and latest advances in replica exchange transition interface sampling.Comparison of classical reaction paths and tunneling paths studied with the semiclassical instanton theory.Rate constants from instanton theory via a microcanonical approach.Nudged elastic band calculations accelerated with Gaussian process regression.Instanton rate constant calculations close to and above the crossover temperature.Combined molecular and periodic DFT analysis of the adsorption of co macrocycles on graphene.Efficient dynamical correction of the transition state theory rate estimate for a flat energy barrier.Size and shape dependence of thermal spin transitions in nanoislands.The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules.Simultaneous Deep Tunneling and Classical Hopping for Hydrogen Diffusion on Metals.Long-timescale simulations of diffusion in molecular solids.Efficient evaluation of atom tunneling combined with electronic structure calculations.Transition state theory approach to polymer escape from a one dimensional potential well.Faraday efficiency and mechanism of electrochemical surface reactions: CO2 reduction and H2 formation on Pt(111).Self-interaction corrected density functional calculations of Rydberg states of molecular clusters: N,N-dimethylisopropylamine.Reaction rates and kinetic isotope effects of H2 + OH → H2O + H.Harmonic transition-state theory of thermal spin transitionsAtomic scale simulations of heterogeneous electrocatalysis: recent advancesPotential Energy Surfaces and Rates of Spin TransitionsA method for finding the ridge between saddle points applied to rare event rate estimates
P2860
Q30431378-36E5170D-D7E0-4EC8-9348-DBA7C929E448Q33964997-6C8E1805-8A15-4CBB-99A4-908569B0285CQ34991313-DEBB7FDF-0E15-48F1-B64F-8596D081DF08Q36704836-B74FEEB1-1CCE-4E42-9C73-5DEE172B0205Q38374057-E7C55E26-8080-482A-B877-04C0CE0CF084Q38559418-E2117F0A-504A-48D5-817D-C23719C0525DQ38600098-80DFBF07-71C9-462B-B5E8-EA47A2C08650Q39154415-B2D224B3-FA2A-4847-A0B6-3DD154B28243Q39300089-5FB617E4-204E-4EF3-BBB6-36A96FC47AD1Q39300106-E9664713-3130-4594-A74A-CEC5C497CE73Q39315992-AD368946-701F-40DF-9F68-AE18E8A9071BQ42361620-75A461CE-41F6-4179-82A8-6B932749AEECQ44155603-3721E866-EBAF-4AF2-B8BB-F2697A89A4ACQ46762322-D263FF6F-FE13-4219-9E50-B7595282E8EEQ47568530-A1A59A0B-306C-4310-A09C-CEA9A5E7A8D9Q47621064-CD2EC54B-5F28-41B6-BFCE-C1BBB4A0212EQ47721172-49785EF1-9DBF-46DC-BC92-9DA076339535Q47962823-F6F4C947-E545-41EB-817E-C48E1D7BC557Q48051094-D5D0C3CF-1467-4475-A69A-920E2A3A9BC8Q48193615-EFC3ED54-FBFE-4210-8D6D-835034AD1935Q48378329-4C8A0B55-F2FE-44C3-9129-2F995C61691EQ48682353-562F6E2C-7006-47AB-851A-DECC66A5D628Q49010227-65EB4A72-C841-4A9A-8C2C-258554F1C301Q49073523-569952A0-D735-4069-8FF6-C406D4074B53Q50005164-9FB6FBB6-7F82-437A-9291-4377FF507A8EQ51345155-262E4C24-DC91-4F27-8428-B089F7072349Q52653818-AFBDF023-44C0-4659-8794-6F725618E554Q53468701-5E7BFCC3-A3CA-48FC-AAE7-7E0656E97C78Q53567408-7579E694-EBB4-470F-B40D-5B75B30252E9Q53656854-37B75484-D2FC-48F7-BC95-DADBD723CF74Q54178739-B3396F6C-CF9D-4073-BFC0-116840F54722Q56886421-F1E05FFC-88CB-44E3-BACE-8A5141E416C9Q58148763-A133C859-7F26-4D79-9492-BAAB60E76205Q58818267-379CBD5E-5FD9-4C5B-B711-F10B7F68D2E3Q58819697-F2068154-A018-4E74-A4C6-60936E514AC7
P2860
description
2011 nî lūn-bûn
@nan
2011 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
2011 թվականի հունվարին հրատարակված գիտական հոդված
@hy
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
name
Simulation of surface processes.
@ast
Simulation of surface processes.
@en
Simulation of surface processes.
@nl
type
label
Simulation of surface processes.
@ast
Simulation of surface processes.
@en
Simulation of surface processes.
@nl
prefLabel
Simulation of surface processes.
@ast
Simulation of surface processes.
@en
Simulation of surface processes.
@nl
P2860
P356
P1476
Simulation of surface processes.
@en
P2860
P304
P356
10.1073/PNAS.1006670108
P407
P577
2011-01-03T00:00:00Z