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101. Benchmark density functional theory calculations for nanoscale conductance

102. Avalanche size scaling in sheared three-dimensional amorphous solid

103. Fermi level alignment in molecular nanojunctions and its relation to charge transfer

104. Atomistic simulation study of the shear-band deformation mechanism in Mg-Cu metallic glasses

105. Forces and conductances in a single-molecule bipyridine junction

106. Partly occupied Wannier functions: Construction and applications

107. Real-space grid implementation of the projector augmented wave method

108. Bayesian error estimation in density-functional theory

109. Stretching dependence of the vibration modes of a single-molecule Pt-H-2-Pt bridge

110. Partly occupied Wannier functions

111. Conduction Mechanism in a Molecular Hydrogen Contact

113. Elastic effects behind cooperative bonding inβ-sheets

114. Simulation of Cu-Mg metallic glass: Thermodynamics and structure

115. Bayesian ensemble approach to error estimation of interatomic potentials

116. Matching conditions in the quasicontinuum method: Removal of the error introduced at the interface between the coarse-grained and fully atomistic region

118. Atomistic simulations of Mg-Cu metallic glasses: Mechanical properties

119. Simulations of intergranular fracture in nanocrystalline molybdenum

121. Pareto-optimal alloys

122. Four-atom period in the conductance of monatomic al wires

123. Conductance calculations with a wavelet basis set

124. A simple and realistic model system for studying hydrogen bonds in beta-sheets

125. beta-sheet preferences from first principles

126. Chemistry of one-dimensional metallic edge states in MoS2 nanoclusters

127. A maximum in the strength of nanocrystalline copper

128. Density functional theory studies of screw dislocation core structures in bcc metals

129. Multidimensional Potential Energy Surface for H2 Dissociation over Cu(111)

130. Atomic-scale structure of dislocations revealed by scanning tunneling microscopy and molecular dynamics

131. Combined electronic structure and evolutionary search approach to materials design

132. Adsorption-induced restructuring of gold nanochains

133. An object-oriented scripting interface to a legacy electronic structure code

134. Chain formation of metal atoms

135. Calculation of quantum tunneling for a spatially extended defect: The dislocation kink in copper has a low effective mass

136. One-dimensional metallic edge states in MoS2

137. Mechanical properties and formation mechanisms of a wire of single gold atoms

138. Adsorption-induced step formation

139. Determination of the of rate cross slip of screw dislocations

141. Atomic-scale simulations of the mechanical deformation of nanocrystalline metals

142. Density Functional Simulation of a Breaking Nanowire

143. Mechanisms of self-diffusion on Pt(110)

144. Mechanical deformation of atomic-scale metallic contacts: Structure and mechanisms

145. Simulations of the atomic structure, energetics, and cross slip of screw dislocations in copper

146. Atomistic Determination of Cross-Slip Pathway and Energetics

147. Conductance eigenchannels in nanocontacts

148. Rate Theory for Correlated Processes: Double Jumps in Adatom Diffusion

149. Phase diagrams for surface alloys

150. Scattering and conductance quantization in three-dimensional metal nanocontacts

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