Molecular Quantum Mechanics 8th

315 Pages·2016·11.93 MB·English

8th Molecular
Quantum
Mechanics
Celebration of the Swedish School
An international Conference in Honour of Per E M Siegbahn
and in memory of P.-O. Löwdin and B.O. Roos

June 26 – July 1, 2016, Uppsala, Sweden
ABSTRACTS
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Contents
ORAL
0023 Accurate Evaluations of Intermolecular Potentials 15
0026 Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer 16
0029 Oxidative Damage to Amino Acids and Proteins by Free Radicals 17
0032 Analytical CASPT2 nuclear gradients 18
0035 Multireference Methods for Excited-States and Transition-Metal Containing Systems 19
0042 New Kohn-Sham exchange-correlation functionals with broad accuracy for chemistry 20
0044 The role of the inter-pair electron correlation in Natural Orbital Functional Theory 21
0050 Semiempirical OM2/MRCI surface-hopping dynamics 22
0054 Jahn-Teller theory revisited 23
0062 From Direct CI to Bioenergetics: Legacy Lecture for Per Siegbahn 24
0063 Efficiently, accurately and reliably approaching the full CI limit for larger active spaces 25
0068 Methods and models for investigating mechanisms of redox-active enzymes 26
0070 Analytical Free Energy Gradients for Ultrafast Quantum/Molecular Mechanics Simulations 27
0073 Quantum mechanical virtual screening: most accurate and efficient tool for computational drug design 28
0079 UV-response in green plants – the UVR8 protein mechanism of action studied by
DFT cluster calculations and MD simulations. 29
0082 QM/MM study of firefly bioluminescence 30
0088 Björn Roos (1937-2010) and multi-configurational electron structure theory 31
0091 Time-Dependent Perturbation Theory for Strongly Correlated Systems 32
0098 Coupled Cluster Methods for the Reduced BCS Hamiltonian 33
0114 Experimental vs computed electronic spectra: the role of vibrational effects. 34
0115 Spin-Free Relativistic Quantum Chemistry 35
0118 Unidirectional rotary motion achieved by a light-driven molecular motor lacking both point chirality and helicity 36
0130 Analysis of the magnetic exchange coupling using broken-symmetry single determinants 37
0133 Automatic Rhodopsin Modeling as a Prospective Tool for High Throughput Photobiology 38
0137 Evaluation of spin-orbit coupling terms based on linear-response TDDFT and TDDFTB theories:
from small to large molecules 39
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0140 Bootstrap Embedding 40
0147 Exploration of Potential Energy Surfaces of Chemical Reactions Using the Global Reaction
Route Mapping (GRRM) Strategy 41
0158 Ab initio quantum mechanical studies of mutual neutralization 42
0159 Computational Design of Efficient Long-Wavelength Absorbing Chromophores 43
0163 High-dimensional quantum dynamics of functional organic polymer materials:
coherence and correlations at the nanoscale 44
0181 Development of Methods to Describe Molecules Containing Three or More Transition Metal Atoms. 45
0194 Exploration of electron densities - influence of electron correlation on QTAIM parameters 46
0195 Density Matrix Embedding Theory for the ground state and response properties in correlated systems 47
0200 Temporary yet fatal: metastable electronic states as a gateway for electron-attachment induced chemistry. 48
0212 Many-body transformation approach for magnetic systems. 49
0213 Open-shell PNO-LMP2 and PNO-LCASPT2 methods 50
0215 On the nature of an extended Stokes shift in mPlum fluorescent protein 51
0219 The Contrasting Behavior of Transition Metal Complexes in Noncovalent X-Z···Y Interactions:
Z=Transition Metals vs Main Group Elements 52
0224 Ab initio condensed-phase chemistry 53
0233 Embedding theories for chemical reactions in the condensed phase 54
0235 Three-electron integrals 55
0240 Recent Developments with the Graphically Contracted Function Electronic Structure Method 56
0241 Equation of Motion Coupled Cluster Theory from CC2 through (non-trivial examples of) CCSDTQ 57
0246 Theory-Based Design Rules for Singlet-Fission Materials 58
0248 Calculation of the Hyperfine Coupling Tensor with CAS methods the neptunium hexafluoride as a benchmark. 59
0251 Challenges for Quantum Chemistry 60
0252 Recent advances in response theory techniques to address linear and nonlinear X-ray absorption spectroscopies 61
0254 Quantum computer simulation of chemistry and materials: Advances and Perspectives 62
0257 Molecular-based Approach to Characterizing Polaron Transport in Materials 63
0263 Current-density-functional theory of molecules in weak and strong magnetic fields 64
0264 CASPT2 theory with DMRG reference wavefunction 65
0275 The electron correlation problem in the lower part of the periodic table 66
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0276 Electron correlation in a relativistic perspective 67
0277 Potato Epoxide Hydrolase StEH1 as a Model for Understanding Enzyme Enantioselectivity 68
0278 Nonadiabatic Dynamics From First Principles on Graphical Processing Units 69
0279 Theory and Experiment Work Together to Elucidate Mechanisms of Organocatalytic Reactions 70
0281 Calculation without computation: predicting molecular conductance from chemical structure alone 71
0282 The Algebraic Diagrammatic Construction - a versatile approach to excited electronic
states, ionization potentials and electron affinities 72
0286 On systems with and without excess energy in environment ICD and other interatomic mechanisms 73
0287 Green’s function embedding methods for molecules and solids 74
0288 Per-Olov Löwdin – Scientist – Founder – Leader 75
0289 Jan Almlöf – Pioneer 76
0290 As if it were Transition Metal Compounds: the Amazing Electronic Structure and
Reactivity of Hypervalent Iodine Reagents 77
0291 Reduced-scaling one- and many-body electronic structure methods in LCAO representation 78
0292 Inga Fischer-Hjalmars (1918-2008) - Swedish Pharmacist, Human Rights Activist and Pioneer Quantum Chemist 79
0293 From inner projections to quantum mechanics/capacitance molecular mechanics 80
0294 Describing oxygen atom transfer with DFt and multiconfiguRaTional methods 81
0295 Survival of the Most Transferable: New Semi-empirical Density Functionals from a
Combinatorial Design Strategy 82
0298 Next Generation First-Principles Based Multiscale Simulations 83
0306 Time-dependent molecular fields: The derivation of the Wave Equations 84
POSTERS
0006 Effective hyperfine-structure functions of ammonia 86
0008 Description of antiferromagetism for solids/molecules with extremely ionized anions using
the uniquely determined advanced basis set in the DV-DFT method supported by the finite element method 87
0009 Molecular modeling of synthetic analogs of humic and fulvic acids 88
0011 A simple strategy to eliminate ghost-interaction in standard and range-separated ensemble
density functional theory 89
0013 Unravelling the Key Driving Forces of the Spin Transition in p-Dimers of Spiro-biphenalenyl-Based Radicals 90
0014 Ab initio adiabatic and quasidiabatic potential energy surfaces and dynamics of H++CO system:
A study of the ground and the first three excited electronic states 91
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0015 Electronic and photophysical properties of ReI(CO)(dmp)(imi), a redox unit for long-range
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electron transfer in modified blue-copper protein Pseudomonas aeruginosa azurin 92
0016 Atoms in Molecules through Electrostatic Viewglasses 93
0017 New mechanism of TADF via intermolecular triplet-singlet energy transfer 94
0018 Electron-electron repulsion energy participation in non-relativistic electronic Schrödinger
equation via the coupling strength parameter in Hartree-Fock theory:
Analyzing the totally non-interacting reference system (TNRS) 95
0019 CO adsorption on functionalized boron nitride nanotubes 96
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0020 K- and L-edge X-ray absorption spectroscopy through damped linear response theory 97
0021 Molecular simulations of photo-induced electron transfer between coumarin fluorescent dye and guanine 98
0022 SHARC Non-Adiabatic Molecular Dynamics with Linear Response TD-DFT for
Simulating Intersystem Crossing 99
0024 Computational design of the tunnel-like carbon allotrope and its lithium complex 100
0027 Resonance Raman calculations of new ruthenium polypyridyl based photosensitizers 101
0028 Hydroxylation by a Rebound Mechanism using Metal-Oxo Species in Solvent: Don’t Count on It. 102
0030 NNO hydrazone ligand complexed with copper: DFT study 103
0031 Molecular modeling of synthetic analogs of humic and fulvic acids 104
0033 The JEDI Analysis – a Method for the Description of Mechanically Stretched Molecules 105
0034 A fresh look at the photochemistry of tolanes 106
0036 LoFEx: A Local Framework for calculating Excitation energies 107
0037 Detailed Insight into Core-Excited States: Physical Properties, Exciton Analysis and
Visualizations at the CVS-ADC Level for Analysis of X-Ray Spectroscopy 108
0038 Mechanistic Insights Into the Insertion of Dioxygen on the Pt(II)-Me
Bond in Substituted Metal-Terpyridine Complexes 109
0039 Molecular Double Core Hole Spectroscopy:
The Role of Electronic and Nuclear Dynamics in Carbon Monoxide. 110
0041 Density functional theory and random phase approximation for solids based on
multipole-accelerated density fitting 111
0043 Excited state proton dissociation and transfer in microhydrated hydroxylamine clusters 112
0045 Mechanistic study on the sulfur transfer in the mercaptopyruvate sulfurtransferase 113
0046 An efficient and accurate linear scaling MP2 method with a sparsity infrastructure 114
0047 The explicitly correlated Same Number Of Optimized Parameters (SNOOP) scheme for
calculating intermolecular interaction energies 115
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0048 The Formal and Practical Convergence of Coupled Cluster Perturbation Theory 116
0051 Accurate prediction of H-bond parameters α, β using a minimal set of DFT descriptors 117
0052 Systematic design of novel compounds with multiple desired properties via the best first search scheme 118
0053 Structural characterization of Pa(IV) in aqueous solution and quantum chemical investigations of
the tetravalent actinides up to Bk(IV): the evidence of a curium break. 119
0055 Mechanistic Insights on Iodine(III) Promoted Metal-Free Oxidative Cross Coupling 120
0056 Adsorption energy and spin states of transition metal atoms on Cubic δ-MoC (001) Surface 121
0057 Large-scale v2RDM-driven CASSCF methods 122
0058 Theoretical study of the ground and excited state tautomersim in curcumin using DFT based methods 123
0059 First-Principles Discrete Model of the Vibrational Solvatochromism based on Effective Fragment
Potentials: Coulombic, Exchange-Repulsion, Induction and Dispersion Effects 124
0060 Tuning the protein-induced absorption shifts of retinal in engineered rhodopsin mimics 125
0061 Towards Effective Fragment-Based Approach to Computation of Excitation Energy Transfer Couplings 126
0064 The IPEA Dilemma of CASPT2 127
0065 Linear-Scaling Multi-reference DLPNO N-Electron Valence Perturbation Theory 128
0066 Redefining Enzyme Catalysis: Chemical Control in the Battle Against Fidelity in
Promiscuous Terpene Synthases 129
0067 Theoretical investigation of photolytic properties of alkyl and non-alkyl cobalamins 130
0069 Linear-scaling domain-based local pair natural orbital coupled-cluster approach for open-shell species 131
0071 Calculation of molecular properties using the Domain-based Local Pair-Natural
Orbital Coupled-Cluster (DLPNO-CC) theory 132
0072 Towards the Prediction of the Metalation Effect in Expanded Porphyrins 133
0074 Theoretical study of the catalytic mechanism of a new class of DNA relaxase
using a histidine to form a transient protein/DNA adduct. 134
0075 Peierls transition in a 1-D molecular crystal 135
0076 Orbital localization and electron correlation in [n]acenes and [n]phenacenes 136
0077 Behaviour of Nonlocal Correlations and Quantum Information Theoretic
Measures in Molecular Trimers and Wheels 137
0078 Multiresolution Coupled-Cluster: Towards CC2 excitation energies with controlled precision 138
0080 Potential Energy Surface of the Cr2 Re-re-revisited with Multiconfigurational Perturbation Theory 139
0081 Triplet Mediated C-N Dissociation vs Internal Conversion in Electronically Excited N-Methylpyrrole 140
0083 Ab-Initio Molecular Dynamics on Trichromium Extended Metal Atom Chains. 141
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0084 Anisotropic magnetic properties of transition metal complexes 142
0085 A direct spin-orbit CAS-CI program for exchange coupled systems 143
0086 Real-Time Quantum Chemistry 144
0087 Toward an Optimal Model for the Electrostatic Energy in Force Fields 145
0089 Modeling of the gas phase Fe catalyzed transformation of acetylene to benzene 146
0090 Modeling Ferrocene to Titanocene metal-metal charge transfer spectra 147
0092 Automated Active Orbital Space Selection for Multi-Configurational Methods 148
0093 An evaluation of QM/MM multi-scale free energy simulations of water-cyclohexane transfer free
energies in the blind SAMPL5 prediction challenge 149
0094 Efficient, accurate and black-box coupled cluster methods for ionized,
electron-attached and excited states of large molecules 150
0095 Improving the Accuracy of Fast Methods 151
0096 Quantum chemistry study of the interactions between industrial gas stream molecules and
fragments of a metal-organic framework, IRMOF-1. 152
0097 Exchange-correlation energy under the bubbles and cube numerical framework 153
0099 Spectroscopy of Bimetallic Complexes with Multireference Methods 154
0101 Magnetizability of fluorine-containing molecules 155
0102 Assessment of semiempirical methods for transition metal complexes 156
0103 Optimization of bandgaps in Diamondoids by use of Inverse Molecular Design 157
0104 The Electronic Nature of Small Cobalt Clusters 158
0105 Initiation Chemistries in Hydrocarbon (Aut)Oxidation 159
0107 Is the chemistry of lawrencium peculiar? 160
0108 Crystall structure prediction - results and discussion 161
0109 Four-component relativistic density-matrix renormalization group 162
0110 Theoretical Investigations on the Sulfite Reductase Active Site 163
0111 Multiconfigurational calculations and active space selection for excited states of ruthenium tris-bipyridine 164
0112 Theoretical studies of binding isotope effects as a tool to detecting allosteric sites of HIV-1 reverse transcriptase 165
0113 Perturbative universal state-selective correction: an efficient and rigorous framework for
improving state-specific multi-reference coupled cluster methods 166
0116 A Complete Active Space – Self-Consistent Field implementation using the
spin-free Dirac-Coulomb Hamiltonian 167
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0117 Linear and Nonlinear optical properties of Laurdan and C-laurdan probes in a DOPC membrane. 168
0119 Probing membrane phases with fluorescent dyes 169
0120 Local Structure and Reactivity at the Cuprite-Water Interface 170
0121 Conical intersection optimization and characterization with density-fitted two-electron integrals 171
0122 Origin of the LH2 to LH3 850->820 nm absorbance blue shift 172
0123 Polynitrogen ions confined inside a carbon nanotube 173
0124 Achieving accuracy and efficiency in the implementation of TD-DFT analytical frequencies 174
0125 Bowl-shaped structures from acylphloroglucinols: an ab initio and DFT study 175
0126 Formation and binding properties of cyclohexylhemicucurbiturils. 176
0127 Proton-coupled electron transfer in reactions of a-hydroxyalkyl free radicals with halogenated
organic substrates in buffered aqueous solutions 177
0128 On the CH-Stretching Vibrational Trends and 13C Chemical Shift in Natural Gas Hydrates 178
0129 Electric properties of spatially confined carbon monoxide and boron fluoride molecules 179
0131 Systematic Error Estimation for Chemical Reaction Energies 180
0134 Heuristics-guided first-principles exploration of reaction mechanisms 181
0135 Survey of haeckelites with hexagonal symmetry 182
0136 Open-ended formulation of self-consistent field response theory with the polarizable
continuum model for solvation 183
0138 Efficient Implementation and Assessment of Open-Shell Symmetry-Adapted Perturbation Theory 184
0139 Analytic Grafdient of the Multireference Equation-of-Motion Coupled Cluster Method 185
0141 Magnetism in single-walled carbon nanotube transmission elements 186
0142 Auxiliary basis sets from and for atomic natural orbitals basis sets 187
0144 Properties and Optical Spectra of Helical Gold Nanorods and Related Nanostructures 188
0145 Accurate Spin-State Energetics of Fe(III) and Ru(III) Aqua Complexes. Importance of Solvation Effects. 189
0146 Highly Accurate IR Line Lists of CO and SO Isotopologues for IR Astronomy 190
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0148 Pure and N-substituted Small Cyclic Hydrocarbon Synthesis in the Gas Phase:
Path to PAHs and PANHs in Astrophysical Environments 191
0149 Elucidation of the Stereoconversion of 5-benzyl-3-o-tolyl-2-thiohydantoin 192
0150 Orbital optimization with the Helmholtz kernel 193
0151 Carbocations efficiently catalyze the Diels-Alder reaction 194
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0152 Regio- and Stereoselective Ru-catalyzed Alkyne-alkene Coupling: A DFT-based Mechanistic Study 195
0153 The role of spin states in the catalytic mechanism of intra- and extradiol cleavage of catechols 196
0154 Excitons and polarons in organic functional materials. 197
0156 Excitation transition properties from real-time propagation TDDFT:
application to macromolecular systems with thousands of atoms. 198
0157 A novel continuum model for the calculation of solute-solvent dispersion
contribution to the electronic excitation energy in solution 199
0160 Record High Magnetic Exchange in Radical-bridged M (M = CrIII, MnII, FeII, CoII) Complexes:
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A Theoretical Perspective 200
0161 Coupled-Cluster Theory for Atoms and Molecules in Strong Magnetic Fields 201
0162 Comparison of three efficient approximate exact-exchange algorithms:
chain-of-spheres, pair-atomic resolution of the identity, and the auxiliary density matrix method 202
0164 Thermal decomposition of nitrogen-rich high-energetic compounds: new insights
from high-level ab-initio calculations 203
0165 Time-resolved X-ray spectroscopy of hetero-atoms in organic compounds 204
0166 Quantum chemical investigation of the photophysical properties of 4-(N,N-dimetylamino)
benzoylaminothiazole/oxazole difluoroboranyl derivatives 205
0167 Theoretical perspectives on the resonant inelastic scattering processes (RIXS) in iron-based catalyst models. 206
0168 Investigating the local vibrations of hydroxyl groups in clay minerals:
Theoretical simulation of oxygen K-edge resonant inelastic scattering in Kaolinite 207
0169 Third-order Algebraic Diagrammatic Construction scheme of the polarization propagator:
Excited state geometries and X-ray absorption spectra 208
0170 Performance of cost-effective double-hybrid density functional theory on correlated systems 209
0171 Franck-Condon Factor Calculations on Three- and Six-dimensions Including Duschinsky Effects 210
0172 KKinetic Monte Carlo Simulations for Organic Devices 211
0173 The divide-expand-consolidate local coupled cluster CCSD(T) model. 212
0174 The pH Influence on Anabaena Sensory Rhodopsin Photochemistry 213
0175 New Generation Molecular Nanomagnets: A DFT and ab initio study on Lanthanide(III) complexes
with Higher Order Symmetry and Radical Bridges 214
0176 Spintronic magnetic anisotropy : To new molecular devices 215
0177 A theoretical perspective on mechanism of proton reduction catalyzed by CoII-polypyridyl complex:
the role of water 216
0178 Computational approach for studying the participation of ketodiperoxy
acids in atmospheric new-particle formation 217
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0179 Quantum Molecular Dynamics Studies of Thermoelectric Polymer Systems 218
0180 GPU-enabled and Laplace transformed DEC-RI-MP2 219
0182 Unveiling Redox Reaction Mechanism of Ru-complex Electrocatalysts Under CO
2
Reduction Conditions from First-principles Theory 220
0183 Linear absorption spectra beyond the electric-dipole approximation 221
0184 A DFT STUDY: BECKMANN REARRANGEMENT REACTION
MECHANİSM VIA MEISENHEIMER COMPLEX 222
0185 Error Estimates of Arponen’s Extended Coupled-Cluster Method 223
0186 Supercharged Oxygen Storage in Nanoceria Clusters from Hybrid Density Functional Calculations 224
0187 Ultra-fast computation of electronic spectra for large systems by tight-binding based
simplified Tamm-Dancoff approximation (sTDA-xTB) 225
0188 Benchmarks of quantum-chemical methods for electronically excited states and conical intersections 226
0189 Density Matrix Renormalization Group for Transition Metal Complexes: Does It Work? 227
0190 Exploring photostability of drugs with theoretical methods. 228
0191 Hückel-Baird aromatic hybrids 229
0192 The spin-flip algebraic diagrammatic construction scheme (SF-ADC) for the
polarization propagator for molecular systems with few-reference ground-state wave functions 230
0193 The edge-effect of polycyclic aromatic hydrocarbons in water adsorption 231
0196 Theoretical model for the polarization molecular and Hückel treatment of PhosphoCyclopentadiene
in an external electric field: Hirschfeld study 232
0197 Modelling of the CO2 to CO conversion reaction catalyzed by ZrO2 nanoparticles 233
0198 Massively parallel implementation of the first-order one-electron properties in
the coupled cluster singles and doubles (CCSD) model using ScaTeLib tensor library 234
0199 Theoretical studies of dissociative electron attachment reactions in the gas phase 235
0201 First-Principles Predictions of Gibbs Free Energies of Solvation through Thermodynamic Integration 236
0202 Thermodynamics and kinetics in sensor devices. 237
0203 Design of Angiotensin-converting Enzyme 2 (ACE2) Inhibitors by Virtual Lead Optimization and Screening 238
0204 Energy harvesting in SubPC dyad and triad systems 239
0205 Influence of pH on the absorption spectrum of Anabaena sensory rhodopsin 240
0206 Mathematical Analysis of a Series of 4-Acetylamino-2-(3,5-dimethylpyrazol-1-yl)-6 pyridylpyrimidines:
A Simple Way to Relate Quantum Similarity to Local Chemical Reactivity Using the Gaussian
Orbitals Localized Theory 241
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