491 results on '"Skylaris, Chris-Kriton"'
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52. Generation of Quantum Configurational Ensembles Using Approximate Potentials
53. AI3SD Intern Project: Towards including chemical insights into large-scale quantum chemistry calculations
54. AI3SD Video: Skills4Scientists - Poster & Careers Symposium - Poster Compilation
55. PHYSICS: A benchmark for materials simulation
56. Ab initio molecular dynamics study of AlCl4− adsorption on PEDOT conducting polymer chains
57. ParaMol: A package for parametrization of molecular mechanics force fields
58. Unexpected finite size effects in interfacial systems: Why bigger is not always better—Increase in uncertainty of surface tension with bulk phase width.
59. AI3SD Intern Project: Towards including chemical insights into large-scale quantum chemistry calculations
60. Corrigendum to “Total-energy calculations on a real space grid with localised functions and a plane-wave basis” [Comput. Phys. Comm. 147/3 (2002) 788–802]
61. A computational chemistry approach to modelling conducting polymers in ionic liquids for next generation batteries
62. ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields
63. Mechanism of Li nucleation at graphite anodes and mitigation strategies
64. Translocation of flexible and tensioned ssDNA through in silico designed hydrophobic nanopores with two constrictions
65. Analysis of DNA interactions and GC content with energy decomposition in large-scale quantum mechanical calculations
66. Protein–ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange–correlation functional
67. Electronic Structure Calculations in Electrolyte Solutions: Methods for Neutralization of Extended Charged Interfaces
68. Correction to Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study
69. Corrigendum: Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code (2008 J. Phys.: Condens. Matter 20 064209)
70. Corrigendum: Using ONETEP for accurate and efficient O(N) density functional calculations (2005 J. Phys.: Condens. Matter 17 5757)
71. The ONETEP linear-scaling density functional theory program
72. Implementation of linear‐scaling plane wave density functional theory on parallel computers (Phys. Status Solidi B 2006, 243 , 973–988)
73. ONETEP: linear‐scaling density‐functional theory with local orbitals and plane waves (Phys. Status Solidi B 2006, 243 , 2489–2499)
74. The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?
75. Erratum: “Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon” [J. Chem. Phys. 127, 164712 (2007)]
76. Corrigendum: Density kernel optimization in the ONETEP code (2008 J. Phys.: Condens. Matter 20 294207)
77. Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study
78. Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
79. The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?
80. A Practical Approach to Large Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling DFT
81. Strain effects in core–shell PtCo nanoparticles: a comparison of experimental observations and computational modelling
82. Meta-analysis: the molecular organization of non-fullerene acceptors
83. New density-functional approximations and beyond: general discussion
84. Challenges for large scale simulation: general discussion
85. Lithium intercalation edge effects and doping implications for graphite anodes
86. Mechanism of Os-Catalyzed Oxidative Cyclization of 1,5-Dienes
87. How Does Polymorphism Affect the Interfacial Charge-Transfer States in Organic Photovoltaics?
88. Hydration of UO2(super 2+) and PuO2(super 2+)
89. A relativistic density functional study on the uranium hexafluoride and plutonium hexafluoride monomer and dimer species
90. Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation.
91. Surfactant proteins A and D: trimerized innate immunity proteins with an affinity for viral fusion proteins
92. Chapter 8 - DFT modeling of metallic nanoparticles
93. Density functional and ab initio study of the tautomeric forms of 3-acetyl tetronic and 3-acetyl tetramic acids
94. Theory as a driving force to understand reactions on nanoparticles: general discussion
95. DL_MG : A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
96. Machine-Learned Fragment-Based Energies for Crystal Structure Prediction
97. Mutually polarizable QM/MM model within situoptimized localized basis functions
98. Field-effect sensors – from pH sensing to biosensing: sensitivity enhancement using streptavidin-biotin as a model system
99. Surfactant Proteins A and D: Trimerized Innate Immunity Proteins with an Affinity for Viral Fusion Proteins
100. Total-energy calculations on a real space grid with localized functions and a plane-wave basis
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