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List of works by Peter Saalfrank

"Inverted" CO molecules on NaCl(100): a quantum mechanical study

scientific article published on 27 November 2020

(TD-)DFT calculation of vibrational and vibronic spectra of riboflavin in solution

scientific article published on August 2010

A combined quantum chemical/molecular dynamics study of X-ray photoelectron spectra of polyvinyl alcohol using oligomer models

scientific article published in February 2015

A hybrid local/global optimal control algorithm for dissipative systems with time-dependent targets: formulation and application to relaxing adsorbates.

scientific article published in February 2008

A local coherent-state approximation to system-bath quantum dynamics.

scientific article published in November 2006

A multi-reference study of the byproduct formation for a ring-closed dithienylethene photoswitch

scientific article published in 2015

A new analytical potential energy surface for the adsorption system CO/Cu(100).

scientific article published in February 2010

A new self-consistent approach for the inclusion of Madelung corrections into the Hartree-Fock-Roothaan method for solids: application to two- and three-dimensional crystals of intermediate ionicity

scientific article published on 22 April 1991

A quantum-mechanical tier model for phonon-driven vibrational relaxation dynamics of adsorbates at surfaces

scientific article published on 01 June 2019

Ab initio Electron Dynamics with the Multi-Configuration Time-Dependent Hartree-Fock Method

scientific article published in April 2010

Ab initio Hartree-Fock band structures of different lead surfaces using effective potentials

scientific article published in January 1989

Ab initio calculations for XPS chemical shifts of poly(vinyl-trifluoroacetate) using trimer models

scientific article published in August 2011

Ab initio cluster and band structure calculations on systems modeling La2CuO4. Effects of charge transfer between the different planes, Madelung potentials, doping and correlations

scientific article published in June 1992

Ab initio quantum chemical investigation of the first steps of the photocycle of phototropin: a model study

scientific article

Adsorption and (photo-) electrochemical splitting of water on rutile ruthenium dioxide

scientific article published in March 2011

Adsorption and photocatalytic splitting of water on graphitic carbon nitride: a combined first principles and semiempirical study

scientific article published in 2014

Aggregation in a High-Mobility n-Type Low-Bandgap Copolymer with Implications on Semicrystalline Morphology

scientific article published on 24 October 2012

BLUF hydrogen network dynamics and UV/Vis spectra: a combined molecular dynamics and quantum chemical study.

scientific article published on 5 July 2012

Breaking Relaxing Bonds at a H:Si(100)-(2 × 1) Surface with Infrared Laser Pulses

scientific article published on 22 March 2007

C K-edge NEXAFS spectra of graphene with physical and chemical defects: a study based on density functional theory.

scientific article published on 5 June 2014

Combination of a CT modulated PET and an intramolecular excimer formation to quantify PdCl2 by large fluorescence enhancement

scientific article published in 2010

Comparing thermal wave function methods for multi-configuration time-dependent Hartree simulations.

scientific article

Concept of a Single Temperature for Highly Nonequilibrium Laser-Induced Hydrogen Desorption from a Ruthenium Surface

scientific article published on 30 August 2012

Controlling the photodesorption of adspecies from surfaces

scientific article published in October 2008

Current versus temperature-induced switching in a single-molecule tunnel junction: 1,5 cyclooctadiene on Si(001).

scientific article published in August 2009

Current versus temperature-induced switching of a single molecule: open-system density matrix theory for 1,5-cyclooctadiene on Si(100).

scientific article

Density matrix description of laser-induced hot electron mediated photodesorption of NO from Pt(111)

scientific article published in December 1994

Density matrix model for hydrogen transfer in the benzoic acid dimer

scientific article published in October 1995

Diarylethene Molecules on a Ag(111) Surface: Stability and Electron-Induced Switching

Discriminating organic isomers by high harmonic generation: A time-dependent configuration interaction singles study

scientific article published on 01 June 2019

Dissipation in anharmonic molecular systems: beyond the linear coupling limit

scientific article published in June 2001

Dissipative dynamics within the electronic friction approach: the femtosecond laser desorption of H2/D2 from Ru(0001).

scientific article

Dissipative many-electron dynamics of ionizing systems

scientific article published in January 2011

Effect of substrate vibrations on the sticking of atoms at surfaces: A critical comparison of different propagation methods for the H/Cu(100) system

scientific article published on 15 June 2000

Electron correlation dynamics in atoms and molecules

scientific article

Electron transport through molecules treated by LCAO-MO Green’s functions with absorbing boundaries

scientific article published in March 2004

Electronic damping of anharmonic adsorbate vibrations at metallic surfaces

scientific article published on 5 March 2010

Electronic decoupling approach to quantitative photoswitching in linear multiazobenzene architectures.

scientific article published on 2 August 2011

Electronic structure changes during the surface-assisted formation of a graphene nanoribbon.

scientific article published in January 2014

Electronic structure of a subnanometer wide bottom-up fabricated graphene nanoribbon: End states, band gap, and dispersion

scientific article published on 23 August 2012

Electronic structure of the molecular switch tetra-tert-butyl-azobenzene adsorbed on Ag(111)

scientific article published on 8 June 2007

Electronic structure of undoped and dopedLa2CuO4: A Hartree-Fock cluster study

scientific article published in May 1990

Energetics and gap engineering in alternating layer and intralayer substituted boron-nitrogen-carbon compounds

scientific article published in September 1992

Enhancement of femtosecond-laser-induced molecular desorption by thin metal films

scientific article published on 10 June 2004

Excitation, relaxation, and quantum diffusion of CO on copper

scientific article published on 23 July 2012

Exciting flavins: Absorption spectra and spin–orbit coupling in light–oxygen–voltage (LOV) domains

scientific article published in August 2007

Experimental Characterization of Unimolecular Water Dissociative Adsorption on α-Alumina

Femtosecond stimulated Raman spectroscopy of flavin after optical excitation

scientific article published on 16 March 2011

Femtosecond-Laser Desorption of H2 (D2) from Ru(0001): Quantum and Classical Approaches

scientific article published on 9 April 2009

Free vibrational relaxation of H adsorbed on a Si(1 0 0) surface investigated with the multi-configurational time-dependent Hartree method

scientific article published in December 2006

Gaussian-Type Orbital Calculations for High Harmonic Generation in Vibrating Molecules: Benchmarks for H<sub>2</sub><sup>+</sup>

scientific article published on 08 November 2021

Guided locally optimal control of quantum dynamics in dissipative environments

scientific article published on 5 December 2008

Hartree-Fock energy bands of YBa2Cu3O7

scientific article published in January 1993

Inducing the Rotation of a Single Phenyl Ring with Tunneling Electrons

scientific article published in October 2007

Laser-controlled switching of molecular arrays in an dissipative environment

scientific article published on 21 March 2011

Laser-driven coupled electron-nuclear dynamics: Quantum mechanical simulation of molecular photodesorption from metal films

scientific article published on 4 November 2005

Laser-driven electron dynamics at interfaces

scientific article published in May 2005

Laser-induced charge transfer and photodesorption of Cs at Cu(111): quantum dynamical model simulations

scientific article published in June 2007

Laser-induced electron dynamics including photoionization: A heuristic model within time-dependent configuration interaction theory

scientific article published in September 2009

Long-range intermolecular charge transfer induced by laser pulses: an explicitly time-dependent configuration interaction approach.

scientific article published on 13 March 2009

Luminescence Detection of Open-Shell Transition-Metal Ions by Photoinduced Electron Transfer Controlled by Internal Charge Transfer of a Receptor

scientific article published on 26 February 2007

Manipulation of adsorbates with electric fields

scientific article published in September 2000

Microscopic model of the optical absorption of carbon nanotubes functionalized with molecular spiropyran photoswitches.

scientific article published in March 2011

Mode-selective excitation of hydrogen atoms on a Si surface: Non-Markovian and Markovian treatment of infrared laser driven dissipative quantum dynamics

scientific article published on 8 January 2007

Molecular Dynamics Simulation of the LOV2 Domain fromAdiantum capillus-veneris

scientific article published in September 2004

Molecular response properties from explicitly time-dependent configuration interaction methods.

scientific article published in July 2007

Monotonically convergent algorithms for solving quantum optimal control problems described by an integrodifferential equation of motion

scientific article published on 19 March 2007

Non-adiabatic excited state dynamics of riboflavin after photoexcitation

scientific article published on 23 May 2012

Nonlinear optical response of photochromic azobenzene-functionalized self-assembled monolayers

scientific article

On the Borate-Catalyzed Electrochemical Reduction of Phosphine Oxide: A Computational Study

scientific article published on 01 December 2020

On the Electronic Structure of Neutral and Ionic Azobenzenes and Their Possible Role as Surface Mounted Molecular Switches

scientific article published in August 2006

On the Role of Electronic Friction for Dissociative Adsorption and Scattering of Hydrogen Molecules at a Ru(0001) Surface

scientific article published on 26 June 2013

On the electronic and geometrical structure of the trans- and cis-isomer of tetra-tert-butyl-azobenzene on Au(111).

scientific article published on 23 March 2010

Open-system density matrix description of an STM-driven atomic switch: H on Si(100)

scientific article published in November 2008

Open-system density matrix description of femtosecond laser desorption of electronically and vibrationally relaxing adsorbates: Single- and two-pulse scenarios

scientific article published on 22 April 2002

Open-system quantum dynamics for gas-surface scattering: Nonlinear dissipation and mapped Fourier grid methods

scientific article published on 15 November 2000

Optical absorption and excitonic coupling in azobenzenes forming self-assembled monolayers: a study based on density functional theory

scientific article published on 9 November 2011

Optically probing Al—O and O—H vibrations to characterize water adsorption and surface reconstruction on α-alumina: An experimental and theoretical study

article

Optimal control in a dissipative system: vibrational excitation of CO/Cu(100) by IR pulses

scientific article

Performance of higher order Monte Carlo wave packet methods for surface science problems: A test for photoinduced desorption

scientific article published in January 2003

Photodesorption of neutrals from metal surfaces: a wave packet study

scientific article published in April 1995

Photoisomerization Ability of Molecular Switches Adsorbed on Au(111): Comparison between Azobenzene and Stilbene Derivatives

scientific article published on 18 December 2009

Photon-assisted tunneling versus tunneling of excited electrons in metal?insulator?metal junctions

scientific article published in January 2004

Quantum Chemical Calculation of Excited States of Flavin-Related Molecules

scientific article published in January 2003

Quantum Dynamical Approach to Ultrafast Molecular Desorption from Surfaces

scientific article published in October 2006

Quantum chemical investigation of thermal cis-to-trans isomerization of azobenzene derivatives: substituent effects, solvent effects, and comparison to experimental data

scientific article

Quantum chemical modeling of the kinetic isotope effect of the carboxylation step in RuBisCO

scientific article published on 25 August 2011

Quantum dynamical simulations of the femtosecond-laser-induced ultrafast desorption of H2 and D2 from Ru(0001).

scientific article published on 20 February 2013

Quantum dynamics of laser-induced desorption from metal and semiconductor surfaces, and related phenomena

scientific article published on 14 July 2006

Quantum size effects in thin lead films

scientific article published in August 1992

Quantum theoretical study of electron solvation dynamics in ice layers on a Cu(111) surface.

scientific article

Quantum-mechanical rates for gas-surface processes

scientific article published in February 1994

Reduced and Exact Quantum Dynamics of the Vibrational Relaxation of a Molecular System Interacting with a Finite-Dimensional Bath

scientific article published on 10 August 2012

Resonance Raman and vibronic absorption spectra with Duschinsky rotation from a time-dependent perspective: Application to β-carotene

scientific article published on 14 December 2012

Reversible Photoswitching of the Interfacial Nonlinear Optical Response.

scientific article published on 23 January 2015

Role of electronic friction during the scattering of vibrationally excited nitric oxide molecules from Au(111)

scientific article published on 5 August 2010

STM-switching of organic molecules on semiconductor surfaces: an above threshold density matrix model for 1,5 cyclooctadiene on Si(100).

scientific article

Selective Excitation of Molecule-Surface Vibrations in H2 and D2 Dissociatively Adsorbed on Ru(0001)

scientific article published on 22 March 2012

Selective excitation of coupled CO vibrations on a dissipative Cu(100) surface by shaped infrared laser pulses

scientific article

Selective subsurface absorption of hydrogen in palladium using laser distillation

scientific article published in August 2009

Semiclassical modelling of finite-pulse effects on non-adiabatic photodynamics via initial condition filtering: The predissociation of NaI as a test case.

scientific article published in May 2015

Serine in BLUF domains displays spectral importance in computational models

scientific article published in November 2008

Stochastic approach to laser-induced ultrafast dynamics: the desorption of H(2)/D(2) from Ru(0001).

scientific article published on 21 September 2010

Studies on the electronic structure of trigonal selenium and tellurium using the effective core potential approximation

scientific article published in December 1988

Surface hopping dynamics of direct trans → cis photoswitching of an azobenzene derivative in constrained adsorbate geometries

scientific article published on 21 December 2012

Switching with orthogonal stimuli: electrochemical ring-closure and photochemical ring-opening of bis(thiazolyl)maleimides

scientific article published in 2013

Systematic investigation of photoinduced electron transfer controlled by internal charge transfer and its consequences for selective PdCl2 coordination

scientific article published in February 2010

Temperature effects for vibrational relaxation of hydrogen adsorbed on Si(100): a stochastic multiconfigurational time-dependent Hartree (MCTDH) study

scientific article published on 13 January 2010

The Chemistry of Water on α-Alumina: Kinetics and Nuclear Quantum Effects from First Principles

scientific article published on 14 December 2012

The effects of electron-hole pair coupling on the infrared laser-controlled vibrational excitation of NO on Au(111).

scientific article published on 13 September 2011

The multiconfiguration time-dependent Hartree–Fock method for quantum chemical calculations

scientific article published on 22 March 2005

The photoinduced E → Z isomerization of bisazobenzenes: a surface hopping molecular dynamics study

scientific article

Theoretical and experimental investigation of novel iron(II)-based spin crossover compounds

scientific article published in May 2008

Theoretical study of vibration-phonon coupling of H adsorbed on a Si(100) surface

scientific article published on 21 January 2006

Theory of Femtochemistry at Metal Surfaces: Associative Molecular Photodesorption as a Case Study

scientific article published on 19 October 2010

Theory of Non-adiabatic Molecular Dynamics at Surfaces

scientific article published in 2013

Theory of electron stimulated desorption and dissociation of CO at transition metals

scientific article published in September 2002

Theory of photoinduced surface reactions of admolecules

scientific article published in December 1999

Theory of photon- and STM-induced bond cleavage at surfaces

scientific article published in October 2004

Thermal Cis-to-Trans Isomerization of Azobenzene-Containing Molecules Enhanced by Gold Nanoparticles: An Experimental and Theoretical Study

scientific article published on 17 July 2015

Time-dependent approach to electronically excited states of molecules with the multiconfiguration time-dependent Hartree-Fock method.

scientific article published in June 2007

Time-dependent configuration-interaction calculations of laser-driven dynamics in presence of dissipation

scientific article published on 28 August 2008

Time-dependent configuration-interaction calculations of laser-pulse-driven many-electron dynamics: controlled dipole switching in lithium cyanide

scientific article

Time-dependent response of dissipative electron systems

scientific article published on 23 June 2010

Time-evolution operator method for non-Markovian density matrix propagation in time and space representation: Application to laser association of OH in an environment

scientific article published on 16 January 2009

Vibrational energy relaxation of interfacial OH on a water-covered α-Al2O3(0001) surface: a non-equilibrium ab initio molecular dynamics study

scientific article published on 28 August 2020

Vibrational heating in electron stimulated desorption of CO from transition metals: a classical mechanics analysis

scientific article published in March 2003

Vibrational lifetimes of hydrogen on lead films: an ab initio molecular dynamics with electronic friction (AIMDEF) study.

scientific article published in December 2014

Vibrational relaxation rates for H on a Si(100):(2×1) surface: a two-dimensional model

scientific article published in December 2001

Vibrational spectra of dissociatively adsorbed D2O on Al-terminated α-Al2O3(0001) surfaces from ab initio molecular dynamics

scientific article published on 01 June 2019

Vibrationally Broadened Optical Spectra of Selected Radicals and Cations Derived from Adamantane: A Time-Dependent Correlation Function Approach

scientific article published on 02 October 2019

Vibrationally enhanced associative photodesorption of molecular hydrogen from Ru(0001)

scientific article published in September 2007

Vibrationally resolved absorption, emission and resonance Raman spectra of diamondoids: a study based on time-dependent correlation functions

scientific article published in January 2014

Vibrationally resolved optical spectra of modified diamondoids obtained from time-dependent correlation function methods

scientific article

Water adsorption at metal surfaces: A first-principles study of thep(3×3)R30°H2Obilayer on Ru(0001)

scientific article published on 25 April 2005

cis-trans Isomerisation of substituted aromatic imines: a comparative experimental and theoretical study.

scientific article published on 5 July 2011

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