Glide-resolved photoemission spectroscopy: Measuring topological invariants in nonsymmorphic space groups
Title: Glide-resolved photoemission spectroscopy: Measuring topological invariants in nonsymmorphic space groups br/ Author(s): Alexandradinata, A.; Wang, Zhijun; Bernevig, B. Andrei; et al. br/ Source: PHYSICAL REVIEW B, 101 (23): JUN 29 2020 br/ Document Type: Article
X-ray absorption spectroscopy of archetypal chromium porphyrin and corrole derivatives
Title: X-ray absorption spectroscopy of archetypal chromium porphyrin and corrole derivatives br/ Author(s): Cao, Rui; Thomas, Kolle E.; Ghosh, Abhik; et al. br/ Source: RSC ADVANCES, 10 (35): 20572-20578 JUN 1 2020 br/ Document Type: Article
Advantages of Slater-type spinor orbitals in the Dirac-Hartree-Fock method. Results for hydrogen-like atoms with super-critical nuclear charge
Title: Advantages of Slater-type spinor orbitals in the Dirac-Hartree-Fock method. Results for hydrogen-like atoms with super-critical nuclear charge br/ Author(s): Bagci, A. br/ Source: RENDICONTI LINCEI-SCIENZE FISICHE E NATURALI, 31 (2): 369-385 JUN 2020 br/ Document Type: Article
The rupture mechanism of rubredoxin is more complex than previously thought
Title: The rupture mechanism of rubredoxin is more complex than previously thought br/ Author(s): Scheurer, Maximilian; Dreuw, Andreas; Head-Gordon, Martin; et al. br/ Source: CHEMICAL SCIENCE, 11 (23): 6036-6044 JUN 21 2020 br/ Document Type: Article
Physical origin of the one-quarter exact exchange in density functional theory
Title: Physical origin of the one-quarter exact exchange in density functional theory br/ Author(s): Bernardi, Marco br/ Source: JOURNAL OF PHYSICS-CONDENSED MATTER, 32 (38): SEP 9 2020 br/ Document Type: Article
Excited-state populations in the multiconfiguration time-dependent Hartree-Fock method
Title: Excited-state populations in the multiconfiguration time-dependent Hartree-Fock method br/ Author(s): Lotstedt, Erik; Szidarovszky, Tamas; Faisal, Farhad H. M.; et al. br/ Source: JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 53 (10): MAY 28 2020 br/ Document Type: Article
Hole Transfer in Cumulenic and Polyynic Carbynes
Title: Hole Transfer in Cumulenic and Polyynic Carbynes br/ Author(s): Simserides, Constantinos; Morphis, Andreas; Lambropoulos, Konstantinos br/ Source: JOURNAL OF PHYSICAL CHEMISTRY C, 124 (23): 12834-12849 JUN 11 2020 br/ Document Type: Article
Probing radical-molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals
Title: Probing radical-molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals br/ Author(s): Mao, Yuezhi; Levine, Daniel S.; Loipersberger, Matthias; et al. br/ Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22 (23): 12867-12885 JUN 21 2020 br/ Document Type: Article
The spectrum of the atomic orbital overlap matrix and the locality of the virtual electronic density matrix
Title: The spectrum of the atomic orbital overlap matrix and the locality of the virtual electronic density matrix br/ Author(s): Hoyvik, Ida-Marie br/ Source: MOLECULAR PHYSICS, JUN 2 2020 br/ Document Type: Article; Early Access
The "Dark Side" of Germanium-Based Photoinitiators-Connecting Redox Properties and Optical Absorption
Title: The "Dark Side" of Germanium-Based Photoinitiators-Connecting Redox Properties and Optical Absorption br/ Author(s): Fruehwirt, Philipp; Liska, Alan; Wasdin, Perry; et al. br/ Source: ORGANOMETALLICS, 39 (12): 2257-2268 JUN 22 2020 br/ Document Type: Article
Coverage-dependent electronic and optical properties of H- or F-passivated Si/Ag(111) from first principles
Title: Coverage-dependent electronic and optical properties of H- or F-passivated Si/Ag(111) from first principles br/ Author(s): Ugolotti, A.; Brivio, G. P.; Fratesi, Guido br/ Source: PHYSICAL REVIEW B, 101 (19): MAY 7 2020 br/ Document Type: Article
Direct Unconstrained Variable-Metric Localization of One-Electron Orbitals
Title: Direct Unconstrained Variable-Metric Localization of One-Electron Orbitals br/ Author(s): Luo, Ziling; Khaliullin, Rustam Z. br/ Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16 (6): 3558-3566 JUN 9 2020 br/ Document Type: Article
LOBSTER: Local orbital projections, atomic charges, and chemical-bonding analysis fromprojector-augmented-wave-baseddensity-functional theory
Title: LOBSTER: Local orbital projections, atomic charges, and chemical-bonding analysis fromprojector-augmented-wave-baseddensity-functional theory br/ Author(s): Nelson, Ryky; Ertural, Christina; George, Janine; et al. br/ Source: JOURNAL OF COMPUTATIONAL CHEMISTRY, 41 (21): 1931-1940 AUG 5 2020 br/ Document Type: Article
Non-adiabatic molecular dynamics with divide-and-conquer type large-scale excited-state calculations
Title: Non-adiabatic molecular dynamics with divide-and-conquer type large-scale excited-state calculations br/ Author(s): Uratani, Hiroki; Nakai, Hiromi br/ Source: JOURNAL OF CHEMICAL PHYSICS, 152 (22): JUN 14 2020 br/ Document Type: Article
Effect of the electronic state on low -rank coals with Ca 2+ion exchange
Title: Effect of the electronic state on low -rank coals with Ca 2+ion exchange br/ Author(s): Shinohara, Yuji; Tsubouchi, Naoto br/ Source: JOURNAL OF MOLECULAR STRUCTURE, 1218: OCT 15 2020 br/ Document Type: Article
Hierarchies of quantum chemical descriptors induced by statistical analyses of domain occupation number operators
Title: Hierarchies of quantum chemical descriptors induced by statistical analyses of domain occupation number operators br/ Author(s): Acke, Guillaume; De Baerdemacker, Stijn; Martin Pendas, Angel; et al. br/ Source: WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 10 (4): JUL 2020 br/ Document Type: Review
Active-Space Pair Two-Electron Reduced Density Matrix Theory for Strong Correlation
Title: Active-Space Pair Two-Electron Reduced Density Matrix Theory for Strong Correlation br/ Author(s): Head-Marsden, Kade; Mazziotti, David A. br/ Source: JOURNAL OF PHYSICAL CHEMISTRY A, 124 (23): 4848-4854 JUN 11 2020 br/ Document Type: Article
The effect of atomic point charges on adsorption isotherms of CO(2)and water in metal organic frameworks
Title: The effect of atomic point charges on adsorption isotherms of CO(2)and water in metal organic frameworks br/ Author(s): Sladekova, Kristina; Campbell, Christopher; Grant, Calum; et al. br/ Source: ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, DEC 7 2019 br/ Document Type: Article; Early Access
MathemaTB: A Mathematica package for tight-binding calculations
Title: MathemaTB: A Mathematica package for tight-binding calculations br/ Author(s): Jacobse, Peter H. br/ Source: COMPUTER PHYSICS COMMUNICATIONS, 244: 392-408 NOV 2019 br/ Document Type: Article
On the Crucial Role of Isolated Electronic States in the Thermal Reaction of ReC(+)with Dihydrogen
Title: On the Crucial Role of Isolated Electronic States in the Thermal Reaction of ReC(+)with Dihydrogen br/ Author(s): Li, Jilai; Geng, Caiyun; Weiske, Thomas; et al. br/ Source: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 59 (24): 9370-9376 JUN 8 2020 br/ Document Type: Article
DScribe: Library of descriptors for machine learning in materials science
Title: DScribe: Library of descriptors for machine learning in materials science br/ Author(s): Himanen, Lauri; Jager, Marc O. J.; Morooka, Eiaki, V; et al. br/ Source: COMPUTER PHYSICS COMMUNICATIONS, 247: FEB 2020 br/ Document Type: Article
All-order momentum correlations of three ultracold bosonic atoms confined in triple-well traps: Signatures of emergent many-body quantum phase transitions and analogies with three-photon quantum-optics interference
Title: All-order momentum correlations of three ultracold bosonic atoms confined in triple-well traps: Signatures of emergent many-body quantum phase transitions and analogies with three-photon quantum-optics interference br/ Author(s): Yannouleas, Constantine; Landman, Uzi br/ Source: PHYSICAL REVIEW A, 101 (6): JUN 11 2020 br/ Document Type: Article
Advanced Computation Method for Double Core Hole Spectra: Insight into the Nature of Intense Shake-up Satellites
Title: Advanced Computation Method for Double Core Hole Spectra: Insight into the Nature of Intense Shake-up Satellites br/ Author(s): Ferte, Anthony; Palaudoux, Jerome; Penent, Francis; et al. br/ Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11 (11): 4359-4366 JUN 4 2020 br/ Document Type: Article
PyCDFT: A Python package for constrained density functional theory
Title: PyCDFT: A Python package for constrained density functional theory br/ Author(s): Ma, He; Wang, Wennie; Kim, Siyoung; et al. br/ Source: JOURNAL OF COMPUTATIONAL CHEMISTRY, JUN 4 2020 br/ Document Type: Article; Early Access
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
Title: CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations br/ Author(s): Kuehne, Thomas D.; Iannuzzi, Marcella; Del Ben, Mauro; et al. br/ Source: JOURNAL OF CHEMICAL PHYSICS, 152 (19): MAY 21 2020 br/ Document Type: Article
Superexchange Induced Charge Transport in Organic Donor-Acceptor Cocrystals and Copolymers: A Theoretical Perspective
Title: Superexchange Induced Charge Transport in Organic Donor-Acceptor Cocrystals and Copolymers: A Theoretical Perspective br/ Author(s): Geng, Hua; Zhu, Lingyun; Yi, Yuanping; et al. br/ Source: CHEMISTRY OF MATERIALS, 31 (17): 6424-6434 SEP 10 2019 br/ Document Type: Review
Combining Graphics Processing Units, Simplified Time-Dependent Density Functional Theory, and Finite-Difference Couplings to Accelerate Nonadiabatic Molecular Dynamics
Title: Combining Graphics Processing Units, Simplified Time-Dependent Density Functional Theory, and Finite-Difference Couplings to Accelerate Nonadiabatic Molecular Dynamics br/ Author(s): Peters, Laurens D. M.; Kussmann, Joerg; Ochsenfeld, Christian br/ Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11 (10): 3955-3961 MAY 21 2020 br/ Document Type: Article
Tuning Nano-Nickel Catalyst Hydrogenation Aptitude by On-the-Fly Zirconium Doping
Title: Tuning Nano-Nickel Catalyst Hydrogenation Aptitude by On-the-Fly Zirconium Doping br/ Author(s): Zienkiewicz-Machnik, Malgorzata; Goszewska, Ilona; Gizinski, Damian; et al. br/ Source: CHEMCATCHEM, 12 (11): 3132-3138 JUN 5 2020 br/ Document Type: Article
Natural orbitals in multiconfiguration calculations of hyperfine-structure parameters
Title: Natural orbitals in multiconfiguration calculations of hyperfine-structure parameters br/ Author(s): Schiffmann, Sacha; Godefroid, Michel; Ekman, Jorgen; et al. br/ Source: PHYSICAL REVIEW A, 101 (6): JUN 5 2020 br/ Document Type: Article
Unraveling the mechanism of biomimetic hydrogen fuel production - a first principles molecular dynamics study
Title: Unraveling the mechanism of biomimetic hydrogen fuel production - a first principles molecular dynamics study br/ Author(s): Puthenkalathil, Rakesh C.; Etinski, Mihajlo; Ensing, Bernd br/ Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22 (19): 10447-10454 MAY 21 2020 br/ Document Type: Article
Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling
Title: Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling br/ Author(s): Behara, Pavan Kumar; Dupuis, Michel br/ Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22 (19): 10609-10623 MAY 21 2020 br/ Document Type: Article
Reference-free measurements of the 1s2s2p(2)P(1/2,312)(o) 1s(2)2s(2)S(1/2) and 1s2s2p(4)P(5/2) - 1s(2)2s(2)S(1/2) transition energies and widths in lithiumlike sulfur and argon ions
Title: Reference-free measurements of the 1s2s2p(2)P(1/2,312)(o) 1s(2)2s(2)S(1/2) and 1s2s2p(4)P(5/2) - 1s(2)2s(2)S(1/2) transition energies and widths in lithiumlike sulfur and argon ions br/ Author(s): Machado, J.; Bian, Guojie; Paul, Nancy; et al. br/ Source: PHYSICAL REVIEW A, 101 (6): JUN 2 2020 br/ Document Type: Article
Nuclear-electronic all-particle density matrix renormalization group
Title: Nuclear-electronic all-particle density matrix renormalization group br/ Author(s): Muolo, Andrea; Baiardi, Alberto; Feldmann, Robin; et al. br/ Source: JOURNAL OF CHEMICAL PHYSICS, 152 (20): MAY 29 2020 br/ Document Type: Article
Fractional occupation numbers and self-interaction correction-scaling methods with the Fermi-Lowdin orbital self-interaction correction approach
Title: Fractional occupation numbers and self-interaction correction-scaling methods with the Fermi-Lowdin orbital self-interaction correction approach br/ Author(s): Aquino, Fredy W.; Shinde, Ravindra; Wong, Bryan M. br/ Source: JOURNAL OF COMPUTATIONAL CHEMISTRY, 41 (12): 1200-1208 MAY 5 2020 br/ Document Type: Article
Spin-orbit coupling effects on the electronic properties of the pressure-induced superconductor CrAs
Title: Spin-orbit coupling effects on the electronic properties of the pressure-induced superconductor CrAs br/ Author(s): Cuono, Giuseppe; Autieri, Carmine; Guarnaccia, Giuseppe; et al. br/ Source: EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 228 (3): 631-641 JUL 2019 br/ Document Type: Article
Evaluating the Performance of Ultra-Low-Field MRI for in-vivo 3D Current Density Imaging of the Human Head
Title: Evaluating the Performance of Ultra-Low-Field MRI for in-vivo 3D Current Density Imaging of the Human Head br/ Author(s): Hoemmen, Peter; Maekinen, Antti J.; Hunold, Alexander; et al. br/ Source: FRONTIERS IN PHYSICS, 8: APR 30 2020 br/ Document Type: Article
Characterisation of negative-U defects in semiconductors
Title: Characterisation of negative-U defects in semiconductors br/ Author(s): Coutinho, Jose; Markevich, Vladimir P.; Peaker, Anthony R. br/ Source: JOURNAL OF PHYSICS-CONDENSED MATTER, 32 (32): JUL 29 2020 br/ Document Type: Review
Following the evolution of excited states along photochemical reaction pathways
Title: Following the evolution of excited states along photochemical reaction pathways br/ Author(s): Campetella, Marco; Garcia, Juan Sanz br/ Source: JOURNAL OF COMPUTATIONAL CHEMISTRY, 41 (12): 1156-1164 MAY 5 2020 br/ Document Type: Article
Reduced Common Molecular Orbital Basis for Nonorthogonal Configuration Interaction
Title: Reduced Common Molecular Orbital Basis for Nonorthogonal Configuration Interaction br/ Author(s): Kathir, R. K.; de Graaf, Coen; Broer, Ria; et al. br/ Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16 (5): 2941-2951 MAY 12 2020 br/ Document Type: Article
Chemical Design Principles for Cache-Type Sc-Sb-Te Phase-Change Memory Materials
Title: Chemical Design Principles for Cache-Type Sc-Sb-Te Phase-Change Memory Materials br/ Author(s): Zewdie, Getasew M.; Zhou, Yuxing; Sun, Liang; et al. br/ Source: CHEMISTRY OF MATERIALS, 31 (11): 4008-4015 JUN 11 2019 br/ Document Type: Article
Configuration interaction approaches for solving quantum impurity models
Title: Configuration interaction approaches for solving quantum impurity models br/ Author(s): Jin, Zuxin; Dou, Wenjie; Subotnik, Joseph E. br/ Source: JOURNAL OF CHEMICAL PHYSICS, 152 (6): FEB 14 2020 br/ Document Type: Article
Systematic and variational truncation of the configuration space in the multiconfiguration time-dependent Hartree method: The MCTDH[n] hierarchy
Title: Systematic and variational truncation of the configuration space in the multiconfiguration time-dependent Hartree method: The MCTDH[n] hierarchy br/ Author(s): Madsen, Niels Kristian; Hansen, Mads Bottger; Worth, Graham A.; et al. br/ Source: JOURNAL OF CHEMICAL PHYSICS, 152 (8): FEB 28 2020 br/ Document Type: Article
About the foundation of the Kubo generalized cumulants theory: a revisited and corrected approach
Title: About the foundation of the Kubo generalized cumulants theory: a revisited and corrected approach br/ Author(s): Bianucci, Marco; Bologna, Mauro br/ Source: JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2020 (4): APR 2020 br/ Document Type: Article
A comparison of the scalar Hermitian product versus the complex product for obtaining electron densities and Fukui functions from complex wavefunctions for the temporary anion resonance states of Be-, Mg- and Ca-
Title: A comparison of the scalar Hermitian product versus the complex product for obtaining electron densities and Fukui functions from complex wavefunctions for the temporary anion resonance states of Be-, Mg- and Ca- br/ Author(s): Morrison, Robert C. br/ Source: MOLECULAR PHYSICS, 117 (17): 2195-2200 SEP 2 2019 br/ Document Type: Article; Proceedings Paper
Charge separation and successive reconfigurations of electronic and protonic states in a water-splitting catalytic cycle with the Mn4CaO5 cluster. On the mechanism of water splitting in PSII
Title: Charge separation and successive reconfigurations of electronic and protonic states in a water-splitting catalytic cycle with the Mn4CaO5 cluster. On the mechanism of water splitting in PSII br/ Author(s): Yamamoto, Kentaro; Takatsuka, Kazuo br/ Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22 (15): 7912-7934 APR 21 2020 br/ Document Type: Article
Sub-Angstrom Characterization of the Structural Origin for High In-Plane Anisotropy in 2D GeS2
Title: Sub-Angstrom Characterization of the Structural Origin for High In-Plane Anisotropy in 2D GeS2 br/ Author(s): Wang, Xudong; Tan, Jieling; Han, Chengqian; et al. br/ Source: ACS NANO, 14 (4): 4456-4462 APR 28 2020 br/ Document Type: Article
Hole Hopping through Cytochrome P450
Title: Hole Hopping through Cytochrome P450 br/ Author(s): Sorensen, Mette L. H.; Sanders, Brian C.; Hicks, L. Perry; et al. br/ Source: JOURNAL OF PHYSICAL CHEMISTRY B, 124 (15): 3065-3073 APR 16 2020 br/ Document Type: Article
The Atomic Partial Charges Arboretum: Trying to See the Forest for the Trees
Title: The Atomic Partial Charges Arboretum: Trying to See the Forest for the Trees br/ Author(s): Cho, Minsik; Sylvetsky, Nitai; Eshafi, Sarah; et al. br/ Source: CHEMPHYSCHEM, 21 (8): 688-696 APR 20 2020 br/ Document Type: Article
A Multireference Quantum Krylov Algorithm for Strongly Correlated Electrons
Title: A Multireference Quantum Krylov Algorithm for Strongly Correlated Electrons br/ Author(s): Stair, Nicholas H.; Huang, Renke; Evangelista, Francesco A. br/ Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16 (4): 2236-2245 APR 14 2020 br/ Document Type: Article
Global Hybrid Multiconfiguration Pair-Density Functional Theory
Title: Global Hybrid Multiconfiguration Pair-Density Functional Theory br/ Author(s): Mostafanejad, Mohammad; Liebenthal, Marcus Dante; DePrince, A. Eugene, III br/ Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16 (4): 2274-2283 APR 14 2020 br/ Document Type: Article