Recent Articles

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

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Absorption spectra of pyruvic acid in water: insights from calculations for small hydrates and comparison to experiment

Title: Absorption spectra of pyruvic acid in water: insights from calculations for small hydrates and comparison to experiment br/ Author(s): Shemesh, Dorit; Luo, Man; Grassian, Vicki H.; et al. br/ Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22 (22): 12658-12670 JUN 14 2020 br/ Document Type: Article

Thermodynamic and Kinetic Control Determine the Sesquiterpene Reaction Pathways Inside Nanocapsules

Title: Thermodynamic and Kinetic Control Determine the Sesquiterpene Reaction Pathways Inside Nanocapsules br/ Author(s): Levi, Shani; Zhang, Qi; Major, Dan T. br/ Source: ACS CATALYSIS, 10 (12): 6843-6853 JUN 19 2020 br/ Document Type: Article

Computational modeling of piezochromism in molecular crystals

Title: Computational modeling of piezochromism in molecular crystals br/ Author(s): Feng, Xibo; Becke, Axel D.; Johnson, Erin R. br/ Source: JOURNAL OF CHEMICAL PHYSICS, 152 (23): JUN 21 2020 br/ Document Type: Article

Homology modeling of human GABA-AT and devise some novel and potent inhibitors via computer-aided drug design techniques

Title: Homology modeling of human GABA-AT and devise some novel and potent inhibitors via computer-aided drug design techniques br/ Author(s): Al-Obaidi, Anas; Elmezayen, Ammar D.; Yelekci, Kemal br/ Source: JOURNAL OF BIOMOLECULAR STRUCTURE DYNAMICS, JUN 5 2020 br/ Document Type: Article; Early Access

Mechanistic insights into the crucial roles of Glu76 residue in nickel-dependent quercetin 2,4-dioxygenase for quercetin oxidative degradation

Title: Mechanistic insights into the crucial roles of Glu76 residue in nickel-dependent quercetin 2,4-dioxygenase for quercetin oxidative degradation br/ Author(s): Yan, Xueyuan; Song, Jinshuai; Lu, Qianqian; et al. br/ Source: JOURNAL OF CATALYSIS, 387: 73-83 JUL 2020 br/ Document Type: Article

The Impact of Electron Correlation on Describing QM/MM Interactions in the Attendant Molecular Dynamics Simulations of CO in Myoglobin

Title: The Impact of Electron Correlation on Describing QM/MM Interactions in the Attendant Molecular Dynamics Simulations of CO in Myoglobin br/ Author(s): Wang, Xianwei; Lu, Chenhui; Yang, Maoyou br/ Source: SCIENTIFIC REPORTS, 10 (1): MAY 22 2020 br/ Document Type: Article

Efficient Analytic Second Derivative of Electrostatic Embedding QM/MM Energy: Normal Mode Analysis of Plant Cryptochrome

Title: Efficient Analytic Second Derivative of Electrostatic Embedding QM/MM Energy: Normal Mode Analysis of Plant Cryptochrome br/ Author(s): Schwinn, Karno; Ferre, Nicolas; Huix-Rotllant, Miquel br/ Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16 (6): 3816-3824 JUN 9 2020 br/ Document Type: Article

The ORCA quantum chemistry program package

Title: The ORCA quantum chemistry program package br/ Author(s): Neese, Frank; Wennmohs, Frank; Becker, Ute; et al. br/ Source: JOURNAL OF CHEMICAL PHYSICS, 152 (22): JUN 14 2020 br/ Document Type: Article

Molecular Photochemistry: Recent Developments in Theory

Title: Molecular Photochemistry: Recent Developments in Theory br/ Author(s): Mai, Sebastian; Gonzalez, Leticia br/ Source: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, JUN 17 2020 br/ Document Type: Review; Early Access

Intermolecular Pauli repulsion: a QMC study of molecules in ground and excited state in free space and in solution

Title: Intermolecular Pauli repulsion: a QMC study of molecules in ground and excited state in free space and in solution br/ Author(s): Floris, Franca Maria; Amovilli, Claudio br/ Source: MOLECULAR PHYSICS, MAY 28 2020 br/ Document Type: Article; Early Access

Localized Molecular Orbital-Based Embedding Scheme for Correlated Methods

Title: Localized Molecular Orbital-Based Embedding Scheme for Correlated Methods br/ Author(s): Macetti, Giovanni; Wieduwilt, Erna K.; Assfeld, Xavier; et al. br/ Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16 (6): 3578-3596 JUN 9 2020 br/ Document Type: Article

Enhanced sampling and free energy calculations for protein simulations

Title: Enhanced sampling and free energy calculations for protein simulations br/ Author(s): Liao, Qinghua br/ Source: COMPUTATIONAL APPROACHES FOR UNDERSTANDING DYNAMICAL SYSTEMS: PROTEIN FOLDING AND ASSEMBLY, 170: 177-213 2020 br/ Document Type: Review; Book Chapter

Pairwise-additive and polarizable atomistic force fields for molecular dynamics simulations of proteins

Title: Pairwise-additive and polarizable atomistic force fields for molecular dynamics simulations of proteins br/ Author(s): Lemkul, Justin A. br/ Source: COMPUTATIONAL APPROACHES FOR UNDERSTANDING DYNAMICAL SYSTEMS: PROTEIN FOLDING AND ASSEMBLY, 170: 1-71 2020 br/ Document Type: Review; Book Chapter

Calculating nuclear magnetic resonance chemical shifts in solvated systems

Title: Calculating nuclear magnetic resonance chemical shifts in solvated systems br/ Author(s): Casabianca, Leah B. br/ Source: MAGNETIC RESONANCE IN CHEMISTRY, 58 (7): 611-624 JUL 2020 br/ Document Type: Review

Free energy level correction by Monte Carlo resampling with weighted histogram analysis method(dagger)

Title: Free energy level correction by Monte Carlo resampling with weighted histogram analysis method(dagger) br/ Author(s): Chung, Seyoung; Choi, Sun Mi; Lee, Wook; et al. br/ Source: CHINESE JOURNAL OF CHEMICAL PHYSICS, 33 (2): 183-195 APR 2020 br/ Document Type: Article; Proceedings Paper

Biomolecular Simulation: a Perspective from High Performance Computing

Title: Biomolecular Simulation: a Perspective from High Performance Computing br/ Author(s): Bolnykh, Viacheslav; Rothlisberger, Ursula; Carloni, Paolo br/ Source: ISRAEL JOURNAL OF CHEMISTRY, MAY 25 2020 br/ Document Type: Review; Early Access

Nuclear magnetic shielding of molecule in solution based on reference interaction site model self-consistent field with spatial electron density distribution

Title: Nuclear magnetic shielding of molecule in solution based on reference interaction site model self-consistent field with spatial electron density distribution br/ Author(s): Imamura, Kosuke; Yamazaki, Takeshi; Yokogawa, Daisuke; et al. br/ Source: JOURNAL OF CHEMICAL PHYSICS, 152 (19): MAY 21 2020 br/ Document Type: Article

Determination of the ionization energy and the electron affinity of organic molecular crystals from first-principles: dependence on the molecular orientation at the surface

Title: Determination of the ionization energy and the electron affinity of organic molecular crystals from first-principles: dependence on the molecular orientation at the surface br/ Author(s): Yanagisawa, Susumu br/ Source: JAPANESE JOURNAL OF APPLIED PHYSICS, 59 (3): MAR 1 2020 br/ Document Type: Article

Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase

Title: Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase br/ Author(s): Mehmood, Rimsha; Kulik, Heather J. br/ Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16 (5): 3121-3134 MAY 12 2020 br/ Document Type: Article

Toward the Atomic Scale Simulation of Intricate Acidic Aluminosilicate Catalysts

Title: Toward the Atomic Scale Simulation of Intricate Acidic Aluminosilicate Catalysts br/ Author(s): Chizallet, Celine br/ Source: ACS CATALYSIS, 10 (10): 5579-5601 MAY 15 2020 br/ Document Type: Article

Co3+ and Ir3+ in pure liquid ammonia: Structure and dynamics from ab initio quantum mechanical charge field molecular dynamics

Title: Co3+ and Ir3+ in pure liquid ammonia: Structure and dynamics from ab initio quantum mechanical charge field molecular dynamics br/ Author(s): Saputri, Wahyu Dita; Sulaiman, Salsabila Syani; Sari, Fauzi Ristika; et al. br/ Source: JOURNAL OF MOLECULAR LIQUIDS, 306: MAY 15 2020 br/ Document Type: Article

Effect of Substituents in Hydrolyzed Cephalosporins on Intramolecular O-H center dot center dot center dot N Bond

Title: Effect of Substituents in Hydrolyzed Cephalosporins on Intramolecular O-H center dot center dot center dot N Bond br/ Author(s): Levina, E. O.; Khrenova, M. G.; Tsirelson, V. G. br/ Source: RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 94 (5): 925-932 MAY 2020 br/ Document Type: Article; Proceedings Paper

Modeling the Tautomeric Equilibrium and Absorption Spectrum of 4,5-Dimethyl-2-(2'-hydroxyphenyl)imidazole

Title: Modeling the Tautomeric Equilibrium and Absorption Spectrum of 4,5-Dimethyl-2-(2'-hydroxyphenyl)imidazole br/ Author(s): Kapusta, D. P.; Kulakova, A. M.; Khrenova, M. G. br/ Source: RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 94 (5): 945-950 MAY 2020 br/ Document Type: Article; Proceedings Paper

Theoretical Vibrational Spectra of Reaction Intermediates in the Active Site of Guanosine Triphosphate Binding Proteins

Title: Theoretical Vibrational Spectra of Reaction Intermediates in the Active Site of Guanosine Triphosphate Binding Proteins br/ Author(s): Grigorenko, B. L.; Nemukhin, A. V. br/ Source: RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 94 (5): 914-918 MAY 2020 br/ Document Type: Article; Proceedings Paper

e(T) 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods

Title: e(T) 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods br/ Author(s): Folkestad, Sarai D.; Kjonstad, Eirik F.; Myhre, Rolf H.; et al. br/ Source: JOURNAL OF CHEMICAL PHYSICS, 152 (18): MAY 14 2020 br/ Document Type: Article

Computational Study on the Charge Transport and Optical Spectra of Anthracene Derivatives in Aggregates

Title: Computational Study on the Charge Transport and Optical Spectra of Anthracene Derivatives in Aggregates br/ Author(s): Sun, Yajing; Geng, Hua; Peng, Qian; et al. br/ Source: CHEMPHYSCHEM, 21 (9): 952-957 MAY 5 2020 br/ Document Type: Article

Developing an effective polarizable bond method for small molecules with application to optimized molecular docking

Title: Developing an effective polarizable bond method for small molecules with application to optimized molecular docking br/ Author(s): Duan, Guanfu; Ji, Changge; Zhang, John Z. H. br/ Source: RSC ADVANCES, 10 (26): 15530-15540 APR 19 2020 br/ Document Type: Article

Computational Study on the Charge Transport and Optical Spectra of Anthracene Derivatives in Aggregates

Polarisable force fields: what do they add in biomolecular simulations?

Title: Polarisable force fields: what do they add in biomolecular simulations? br/ Author(s): Inakollu, V. S. Sandeep; Geerke, Daan P.; Rowley, Christopher N.; et al. br/ Source: CURRENT OPINION IN STRUCTURAL BIOLOGY, 61: 182-190 APR 2020 br/ Document Type: Review

Observe while it happens: catching photoactive proteins in the act with non-adiabatic molecular dynamics simulations

Title: Observe while it happens: catching photoactive proteins in the act with non-adiabatic molecular dynamics simulations br/ Author(s): Groenhof, Gerrit; Modi, Vaibhav; Morozov, Dmitry br/ Source: CURRENT OPINION IN STRUCTURAL BIOLOGY, 61: 106-112 APR 2020 br/ Document Type: Review

Robust, Accurate, and Efficient: Quantum Embedding Using the Huzinaga Level-Shift Projection Operator for Complex Systems

Title: Robust, Accurate, and Efficient: Quantum Embedding Using the Huzinaga Level-Shift Projection Operator for Complex Systems br/ Author(s): Graham, Daniel S.; Wen, Xuelan; Chulhai, Dhabih, V; et al. br/ Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16 (4): 2284-2295 APR 14 2020 br/ Document Type: Article

Quantum mechanics meets scaling theory near the critical point

Title: Quantum mechanics meets scaling theory near the critical point br/ Author(s): Bistafa, Carlos; Ramos, Tarcius N.; Coutinho, Kaline; et al. br/ Source: THEORETICAL CHEMISTRY ACCOUNTS, 139 (4): APR 9 2020 br/ Document Type: Article

Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism

Title: Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism br/ Author(s): Silva, Jose Rogerio A.; Cianni, Lorenzo; Araujo, Deborah; et al. br/ Source: JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60 (3): 1666-1677 MAR 23 2020 br/ Document Type: Article

Hybrid Solvation Model with First Solvation Shell for Calculation of Solvation Free Energy

Title: Hybrid Solvation Model with First Solvation Shell for Calculation of Solvation Free Energy br/ Author(s): Xin, Xin; Niu, Xiao; Liu, Wanqi; et al. br/ Source: CHEMPHYSCHEM, 21 (8): 762-769 APR 20 2020 br/ Document Type: Article

On fractional charge in molecules and materials

Title: On fractional charge in molecules and materials br/ Author(s): Su, Haibin br/ Source: THEORETICAL CHEMISTRY ACCOUNTS, 139 (4): APR 17 2020 br/ Document Type: Article

Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes

Title: Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes br/ Author(s): Giovannini, Tommaso; Riso, Rosario Roberto; Ambrosetti, Matteo; et al. br/ Source: JOURNAL OF CHEMICAL PHYSICS, 151 (17): NOV 7 2019 br/ Document Type: Article

MiMiC: Multiscale Modeling in Computational Chemistry

Title: MiMiC: Multiscale Modeling in Computational Chemistry br/ Author(s): Bolnykh, Viacheslav; Olsen, Jogvan Magnus Haugaard; Meloni, Simone; et al. br/ Source: FRONTIERS IN MOLECULAR BIOSCIENCES, 7: MAR 20 2020 br/ Document Type: Article

Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes

Low-dimensional projection approach for efficient sampling of molecular recognition and polymer aggregation

Title: Low-dimensional projection approach for efficient sampling of molecular recognition and polymer aggregation br/ Author(s): Nakata, Hiroya; Choi, Cheol Ho br/ Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22 (13): 6953-6963 APR 7 2020 br/ Document Type: Article

Molecular orbitals of delocalized electron clouds in neuronal domains

Title: Molecular orbitals of delocalized electron clouds in neuronal domains br/ Author(s): Poznanski, Roman R.; Cacha, Lleuvelyn A.; Latif, Ahmad Z. A.; et al. br/ Source: BIOSYSTEMS, 183: SEP 2019 br/ Document Type: Article

Nuclear quantum effects in enzymatic reactions: simulation of the kinetic isotope effect of phenylethylamine oxidation catalyzed by monoamine oxidase A

Title: Nuclear quantum effects in enzymatic reactions: simulation of the kinetic isotope effect of phenylethylamine oxidation catalyzed by monoamine oxidase A br/ Author(s): Prah, Alja; Ogrin, Peter; Mavri, Janez; et al. br/ Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22 (13): 6838-6847 APR 7 2020 br/ Document Type: Article

Quantum Chemical and QM/MM Models in Biochemistry

Title: Quantum Chemical and QM/MM Models in Biochemistry br/ Author(s): Saura, Patricia; Ropke, Michael; Gamiz-Hernandez, Ana P.; et al. br/ Source: BIOMOLECULAR SIMULATIONS: METHODS AND PROTOCOLS, 2022: 75-104 2019 br/ Document Type: Article; Book Chapter

Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors

Title: Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors br/ Author(s): da Costa, Clauber H. S.; Bonatto, Vinicius; dos Santos, Alberto M.; et al. br/ Source: JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60 (2): 880-889 FEB 2020 br/ Document Type: Article

Quantum Chemical and QM/MM Models in Biochemistry

fragHAR: towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins

Title: fragHAR: towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins br/ Author(s): Bergmann, Justin; Davidson, Max; Oksanen, Esko; et al. br/ Source: IUCRJ, 7: 158-165 MAR 2020 br/ Document Type: Article

Fracture behavior of the carbon nanotube/carbon fiber/polymer multiscale composites under bending test - A stochastic finite element method

Title: Fracture behavior of the carbon nanotube/carbon fiber/polymer multiscale composites under bending test - A stochastic finite element method br/ Author(s): Ahmadi, M.; Ansari, R.; Rouhi, S. br/ Source: MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 26 (13): 1169-1177 JUL 3 2019 br/ Document Type: Article

Teaching Enzyme Catalysis Using Interactive Molecular Dynamics in Virtual Reality

Title: Teaching Enzyme Catalysis Using Interactive Molecular Dynamics in Virtual Reality br/ Author(s): Bennie, Simon J.; Ranaghan, Kara E.; Deeks, Helen; et al. br/ Source: JOURNAL OF CHEMICAL EDUCATION, 96 (11): 2488-2496 NOV 2019 br/ Document Type: Article

The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges

Title: The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges br/ Author(s): Baiardi, Alberto; Reiher, Markus br/ Source: JOURNAL OF CHEMICAL PHYSICS, 152 (4): JAN 31 2020 br/ Document Type: Article

Convergence acceleration for the multilevel Hartree-Fock model

Title: Convergence acceleration for the multilevel Hartree-Fock model br/ Author(s): Hoyvik, Ida-Marie br/ Source: MOLECULAR PHYSICS, 118 (4): FEB 16 2020 br/ Document Type: Article

Revealing electronic features governing hydrolysis of cephalosporins in the active site of the L1 metallo-beta-lactamase

Title: Revealing electronic features governing hydrolysis of cephalosporins in the active site of the L1 metallo-beta-lactamase br/ Author(s): Levina, Elena O.; Khrenova, Maria G.; Astakhov, Andrey A.; et al. br/ Source: RSC ADVANCES, 10 (15): 8664-8676 MAR 1 2020 br/ Document Type: Article

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Computational Investigations of the Chemical Mechanism of the Enzyme Nitrogenase

Title: Computational Investigations of the Chemical Mechanism of the Enzyme Nitrogenase br/ Author(s): Dance, Ian br/ Source: CHEMBIOCHEM, 21 (12): 1671-1709 JUN 15 2020 br/ Document Type: Review

Probing resonance effects in aromatic systems by nuclear quadrupole Coupling: Investigations of 3-and 4-chlorophenol by rotational spectroscopy

Title: Probing resonance effects in aromatic systems by nuclear quadrupole Coupling: Investigations of 3-and 4-chlorophenol by rotational spectroscopy br/ Author(s): Buschmann, Philipp; Lengsfeld, Kevin G.; Herbers, Sven; et al. br/ Source: JOURNAL OF MOLECULAR STRUCTURE, 1217: OCT 5 2020 br/ Document Type: Article

Thermodynamics of high-temperature aluminum, zirconium, and yttrium hydroxide and oxyhydroxide vapor species

Title: Thermodynamics of high-temperature aluminum, zirconium, and yttrium hydroxide and oxyhydroxide vapor species br/ Author(s): Bauschlicher, Charles W., Jr.; Bodenschatz, Cameron J.; Myers, Dwight L.; et al. br/ Source: JOURNAL OF THE AMERICAN CERAMIC SOCIETY, JUN 29 2020 br/ Document Type: Article; Early Access

Catalytic hydration of cyanamides with phosphinous acid-based ruthenium(ii) and osmium(ii) complexes: scope and mechanistic insights

Title: Catalytic hydration of cyanamides with phosphinous acid-based ruthenium(ii) and osmium(ii) complexes: scope and mechanistic insights br/ Author(s): Gonzalez-Fernandez, Rebeca; Alvarez, Daniel; Crochet, Pascale; et al. br/ Source: CATALYSIS SCIENCE TECHNOLOGY, 10 (12): 4084-4098 JUN 21 2020 br/ Document Type: Article

The "Dark Side" of Germanium-Based Photoinitiators-Connecting Redox Properties and Optical Absorption

Understanding the structures and aromaticity of heteroporphyrins with computations

Title: Understanding the structures and aromaticity of heteroporphyrins with computations br/ Author(s): Fang, Xiaoli; Chen, Xiahe; Wang, Qunmin; et al. br/ Source: ORGANIC BIOMOLECULAR CHEMISTRY, 18 (23): 4415-4422 JUN 21 2020 br/ Document Type: Article

Solvent influence on molecular interactions in the bulk of fluorene copolymer films

Title: Solvent influence on molecular interactions in the bulk of fluorene copolymer films br/ Author(s): Dias, Karina da Silva; Leal Savedra, Ranylson Marcello; Tavares de Magalhaes, Carlos Eduardo; et al. br/ Source: RSC ADVANCES, 10 (35): 20772-20777 JUN 1 2020 br/ Document Type: Article

Coking-Resistant Sub-Nano Dehydrogenation Catalysts: PtnSnx/SiO2 (n=4, 7)

Title: Coking-Resistant Sub-Nano Dehydrogenation Catalysts: PtnSnx/SiO2 (n=4, 7) br/ Author(s): Gorey, Timothy J.; Zandkarimi, Borna; Li, Guangjing; et al. br/ Source: ACS CATALYSIS, 10 (8): 4543-4558 APR 17 2020 br/ Document Type: Article

Low-cost electrochemical detection ofl-tyrosine using an rGO-Cu modified pencil graphite electrode and its surface orientation on a Ag electrode using anex situspectroelectrochemical method

Title: Low-cost electrochemical detection ofl-tyrosine using an rGO-Cu modified pencil graphite electrode and its surface orientation on a Ag electrode using anex situspectroelectrochemical method br/ Author(s): Kavitha, C.; Bramhaiah, K.; John, Neena S. br/ Source: RSC ADVANCES, 10 (39): 22871-22880 JUN 18 2020 br/ Document Type: Article

The role of the excited state dynamic of the antenna ligand in the lanthanide sensitization mechanism

Title: The role of the excited state dynamic of the antenna ligand in the lanthanide sensitization mechanism br/ Author(s): Joaquina Beltran-Leiva, Maria; Solis-Cespedes, Eduardo; Paez-Hernandez, Dayan br/ Source: DALTON TRANSACTIONS, 49 (22): 7444-7450 JUN 14 2020 br/ Document Type: Article

Fluorescein ether-ester dyes for labeling of fluorinated methacrylate nanoparticles

Title: Fluorescein ether-ester dyes for labeling of fluorinated methacrylate nanoparticles br/ Author(s): Jarzebski, Maciej; Peplinska, Barbara; Florczak, Patryk; et al. br/ Source: JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 382: SEP 1 2019 br/ Document Type: Article

Synthesis, physical characterization, thermal studies, biological activities and DFT computations on the molecular structure and vibrational spectra of [C7H12N2](2)Bi2Br10 center dot 4H(2)O compound

Title: Synthesis, physical characterization, thermal studies, biological activities and DFT computations on the molecular structure and vibrational spectra of [C7H12N2](2)Bi2Br10 center dot 4H(2)O compound br/ Author(s): Hajji, Rachid; Hajji, Sawssen; Ben Ahmed, Ali; et al. br/ Source: JOURNAL OF SOLID STATE CHEMISTRY, 288: AUG 2020 br/ Document Type: Article

Development of near-infrared firefly luciferin analogue reacted with wild-type and mutant luciferases

Title: Development of near-infrared firefly luciferin analogue reacted with wild-type and mutant luciferases br/ Author(s): Kitada, Nobuo; Saito, Ryohei; Obata, Rika; et al. br/ Source: CHIRALITY, 32 (7): 922-931 JUL 2020 br/ Document Type: Article

Hybrid functional calculations of electro-optical properties of novel Ga1-xInxTe ternary chalcogenides

Title: Hybrid functional calculations of electro-optical properties of novel Ga1-xInxTe ternary chalcogenides br/ Author(s): Ben Abdallah, H.; Ouerghui, W. br/ Source: APPLIED PHYSICS A-MATERIALS SCIENCE PROCESSING, 126 (5): MAY 3 2020 br/ Document Type: Article

TICT-Based Near-Infrared Ratiometric Organic Fluorescent Thermometer for Intracellular Temperature Sensing

Title: TICT-Based Near-Infrared Ratiometric Organic Fluorescent Thermometer for Intracellular Temperature Sensing br/ Author(s): Meng, Lingchen; Jiang, Shan; Song, Meiyu; et al. br/ Source: ACS APPLIED MATERIALS INTERFACES, 12 (24): 26842-26851 JUN 17 2020 br/ Document Type: Article

Achieving Site-Selectivity for C-H Activation Processes Based on Distance and Geometry: A Carpenter's Approach

Title: Achieving Site-Selectivity for C-H Activation Processes Based on Distance and Geometry: A Carpenter's Approach br/ Author(s): Meng, Guangrong; Lam, Nelson Y. S.; Lucas, Erika L.; et al. br/ Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142 (24): 10571-10591 JUN 17 2020 br/ Document Type: Article

An sp-hybridized all-carboatomic ring, cyclo[18]carbon: Bonding character, electron delocalization, and aromaticity

Title: An sp-hybridized all-carboatomic ring, cyclo[18]carbon: Bonding character, electron delocalization, and aromaticity br/ Author(s): Liu, Zeyu; Lu, Tian; Chen, Qinxue br/ Source: CARBON, 165: 468-475 SEP 15 2020 br/ Document Type: Article

Tunable fluorescent pyrene/diarylethene-based bistable [3] rotaxane

Title: Tunable fluorescent pyrene/diarylethene-based bistable [3] rotaxane br/ Author(s): Liu, Guoxing; Wang, Long; Zhou, Yu; et al. br/ Source: DYES AND PIGMENTS, 172: JAN 2020 br/ Document Type: Article

Synthesis, Photophysics, and Reverse Saturable Absorption of transBis-cyclometalated Iridium(111) Complexes (CANAC)Ir(R-tpy)(+) (tpy=2,2 ':6 ',2 ''-Terpyridine) with Broadband Excited -State Absorption

Title: Synthesis, Photophysics, and Reverse Saturable Absorption of transBis-cyclometalated Iridium(111) Complexes (CANAC)Ir(R-tpy)(+) (tpy=2,2 ':6 ',2 ''-Terpyridine) with Broadband Excited -State Absorption br/ Author(s): Liu, Bingqing; Jabed, Mohammed A.; Kilina, Svetlana; et al. br/ Source: INORGANIC CHEMISTRY, 59 (12): 8532-8542 JUN 15 2020 br/ Document Type: Article

Modulation of the photoelectrochemical behavior of Au nanocluster-TiO(2)electrode by doping

Title: Modulation of the photoelectrochemical behavior of Au nanocluster-TiO(2)electrode by doping br/ Author(s): Naveen, Malenahalli H.; Khan, Rizwan; Abbas, Muhammad A.; et al. br/ Source: CHEMICAL SCIENCE, 11 (24): 6248-6255 JUN 28 2020 br/ Document Type: Article

Spin Transition of an Iron(II) Organoborate Complex in Different Polymorphs and in Vacuum-Deposited Thin Films: Influence of Cooperativity

Title: Spin Transition of an Iron(II) Organoborate Complex in Different Polymorphs and in Vacuum-Deposited Thin Films: Influence of Cooperativity br/ Author(s): Ossinger, Sascha; Naether, Christian; Buchholz, Axel; et al. br/ Source: INORGANIC CHEMISTRY, 59 (12): 7966-7979 JUN 15 2020 br/ Document Type: Article

Water stable molecular n-doping produces organic electrochemical transistors with high transconductance and record stability

Title: Water stable molecular n-doping produces organic electrochemical transistors with high transconductance and record stability br/ Author(s): Paterson, Alexandra F.; Savva, Achilleas; Wustoni, Shofarul; et al. br/ Source: NATURE COMMUNICATIONS, 11 (1): JUN 12 2020 br/ Document Type: Article

Luminescent Zn(ii) and Cd(ii) complexes with chiral 2,2 '-bipyridine ligands bearing natural monoterpene groups: synthesis, speciation in solution and photophysics

Title: Luminescent Zn(ii) and Cd(ii) complexes with chiral 2,2 '-bipyridine ligands bearing natural monoterpene groups: synthesis, speciation in solution and photophysics br/ Author(s): Kokina, Tatyana E.; Rakhmanova, Marianna, I; Shekhovtsov, Nikita A.; et al. br/ Source: DALTON TRANSACTIONS, 49 (22): 7552-7563 JUN 14 2020 br/ Document Type: Article

Structure Elucidation of Prenyl- and Geranyl-Substituted Coumarins in Gerbera piloselloides by NMR Spectroscopy, Electronic Circular Dichroism Calculations, and Single Crystal X-ray Crystallography

Title: Structure Elucidation of Prenyl- and Geranyl-Substituted Coumarins in Gerbera piloselloides by NMR Spectroscopy, Electronic Circular Dichroism Calculations, and Single Crystal X-ray Crystallography br/ Author(s): Li, Tuo; Ma, Xue; Fedotov, Daniil; et al. br/ Source: MOLECULES, 25 (7): APR 2020 br/ Document Type: Article

A Theoretical Study of the Adsorption Process of B-aflatoxins UsingPyracanthakoidzumii(Hayata) Rehder Biomasses

Title: A Theoretical Study of the Adsorption Process of B-aflatoxins UsingPyracanthakoidzumii(Hayata) Rehder Biomasses br/ Author(s): Mendez-Albores, Abraham; Escobedo-Gonzalez, Rene; Manuel Aceves-Hernandez, Juan; et al. br/ Source: TOXINS, 12 (5): MAY 2020 br/ Document Type: Article

Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states

Title: Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states br/ Author(s): Ottochian, Alistar; Morgillo, Carmela; Ciofini, Ilaria; et al. br/ Source: JOURNAL OF COMPUTATIONAL CHEMISTRY, 41 (13): 1242-1251 MAY 15 2020 br/ Document Type: Article

What are the e ffects of cucurbit[n]uril on CTMS loading? Insights from QM calculations and MD simulations

Title: What are the e ffects of cucurbit[n]uril on CTMS loading? Insights from QM calculations and MD simulations br/ Author(s): Li, Lei; Jia, Ran; Zheng, Qing-Chuan br/ Source: COMPUTATIONAL MATERIALS SCIENCE, 181: AUG 2020 br/ Document Type: Article

Eutectics and Salt of Dapsone With Hydroxybenzoic Acids: Binary Phase Diagrams, Characterization and Evaluation

Title: Eutectics and Salt of Dapsone With Hydroxybenzoic Acids: Binary Phase Diagrams, Characterization and Evaluation br/ Author(s): Li, Wanya; Shi, Peng; Jia, Lina; et al. br/ Source: JOURNAL OF PHARMACEUTICAL SCIENCES, 109 (7): 2224-2236 JUL 2020 br/ Document Type: Article

Real-time detection of single-molecule reaction by plasmon-enhanced spectroscopy

Title: Real-time detection of single-molecule reaction by plasmon-enhanced spectroscopy br/ Author(s): Li, Chao-Yu; Duan, Sai; Yi, Jun; et al. br/ Source: SCIENCE ADVANCES, 6 (24): JUN 2020 br/ Document Type: Article

Effect of 1,3-Propane Sultone on the Formation of Solid Electrolyte Interphase at Li-Ion Battery Anode Surface: A First-Principles Study

Title: Effect of 1,3-Propane Sultone on the Formation of Solid Electrolyte Interphase at Li-Ion Battery Anode Surface: A First-Principles Study br/ Author(s): Lin, Fan-Wei; Ngoc Thanh Thuy Tran; Hsu, Wen-Dung br/ Source: ACS OMEGA, 5 (23): 13541-13547 JUN 16 2020 br/ Document Type: Article

The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations

Title: The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations br/ Author(s): Morgante, Pierpaolo; Peverati, Roberto br/ Source: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, JUN 27 2020 br/ Document Type: Review; Early Access

Catalyst Design for Alkene Epoxidation by Molecular Analogues of Heterogeneous Titanium-Silicalite Catalysts

Title: Catalyst Design for Alkene Epoxidation by Molecular Analogues of Heterogeneous Titanium-Silicalite Catalysts br/ Author(s): Sole-Daura, Albert; Zhang, Teng; Fouilloux, Hugo; et al. br/ Source: ACS CATALYSIS, 10 (8): 4737-4750 APR 17 2020 br/ Document Type: Article

Cobalt complexes of redox noninnocent azo-aromatic pincers. Isolation, characterization, and application as catalysts for the synthesis of quinazolin-4(3H)-ones

Title: Cobalt complexes of redox noninnocent azo-aromatic pincers. Isolation, characterization, and application as catalysts for the synthesis of quinazolin-4(3H)-ones br/ Author(s): Sinha, Suman; Das, Siuti; Mondal, Rakesh; et al. br/ Source: DALTON TRANSACTIONS, 49 (25): 8448-8459 JUL 7 2020 br/ Document Type: Article

Evidence of two-state reactivity in water oxidation catalyzed by polyoxometalate-based complex [Mn-3(H2O)(3)(SbW9O33)(2)](12-)

Title: Evidence of two-state reactivity in water oxidation catalyzed by polyoxometalate-based complex [Mn-3(H2O)(3)(SbW9O33)(2)](12-) br/ Author(s): Su, Xiao-Fang; Guan, Wei; Yan, Li-Kai; et al. br/ Source: JOURNAL OF CATALYSIS, 376: 146-149 AUG 2019 br/ Document Type: Article

New spiro-borane and spiro-borate derived from dipyrromethane and their H/D exchange properties

Title: New spiro-borane and spiro-borate derived from dipyrromethane and their H/D exchange properties br/ Author(s): Subramaniyan, Vasudevan; Kumar, Ashok; Mani, Ganesan br/ Source: POLYHEDRON, 186: AUG 1 2020 br/ Document Type: Article

Substituent-dependent generation of tricyclic frameworks by the rhodium-catalyzed cycloisomerization of homopropargyl allene-alkynes: a theoretical study

Title: Substituent-dependent generation of tricyclic frameworks by the rhodium-catalyzed cycloisomerization of homopropargyl allene-alkynes: a theoretical study br/ Author(s): Wang, Ping; Zhang, Jing; Han, Lingli; et al. br/ Source: DALTON TRANSACTIONS, 49 (22): 7406-7419 JUN 14 2020 br/ Document Type: Article

Reactions of cisplatin and cis-[PtI2(NH3)(2)] with molecular models of relevant protein sidechains: A comparative analysis

Title: Reactions of cisplatin and cis-[PtI2(NH3)(2)] with molecular models of relevant protein sidechains: A comparative analysis br/ Author(s): Tolbatov, Iogann; Marzo, Tiziano; Cirri, Damiano; et al. br/ Source: JOURNAL OF INORGANIC BIOCHEMISTRY, 209: AUG 2020 br/ Document Type: Article; Proceedings Paper

A Route to Triazole-Fused Sultams via Metal-Free Base-Mediated Cyclization of Sulfonamide-Tethered 5-Iodotriazoles

Title: A Route to Triazole-Fused Sultams via Metal-Free Base-Mediated Cyclization of Sulfonamide-Tethered 5-Iodotriazoles br/ Author(s): Tatevosyan, Stepan S.; Kotovshchikov, Yury N.; Latyshev, Gennadij, V; et al. br/ Source: JOURNAL OF ORGANIC CHEMISTRY, 85 (12): 7863-7876 JUN 19 2020 br/ Document Type: Article

Evaluation of in vitro inhibitory effects of some natural compounds on tyrosinase activity and molecular docking study: Antimelanogenesis potential

Title: Evaluation of in vitro inhibitory effects of some natural compounds on tyrosinase activity and molecular docking study: Antimelanogenesis potential br/ Author(s): Taslimi, Parham br/ Source: JOURNAL OF BIOCHEMICAL AND MOLECULAR TOXICOLOGY, JUL 2 2020 br/ Document Type: Article; Early Access

Two Simple and Highly Efficient Variants of the Griffith-Ley Oxidation of Alcohols

Title: Two Simple and Highly Efficient Variants of the Griffith-Ley Oxidation of Alcohols br/ Author(s): Weingart, Pascal; Huetchen, Patrick; Damone, Angelo; et al. br/ Source: CHEMCATCHEM, JUN 16 2020 br/ Document Type: Article; Early Access

Side-chain tuning in conjugated polymer photocatalysts for improved hydrogen production from water

Title: Side-chain tuning in conjugated polymer photocatalysts for improved hydrogen production from water br/ Author(s): Woods, Duncan J.; Hillman, Sam A. J.; Pearce, Drew; et al. br/ Source: ENERGY ENVIRONMENTAL SCIENCE, 13 (6): 1843-1855 JUN 1 2020 br/ Document Type: Article

Hole Transfer in Cumulenic and Polyynic Carbynes

O-Phosphination of Aldehydes/Ketones toward Phosphoric Esters: Experimental and Mechanistic Studies

Title: O-Phosphination of Aldehydes/Ketones toward Phosphoric Esters: Experimental and Mechanistic Studies br/ Author(s): Qian, Yanyan; Dai, Qiang; Li, Zhiming; et al. br/ Source: ORGANIC LETTERS, 22 (12): 4742-4748 JUN 19 2020 br/ Document Type: Article

Amphiphilic hyper-crosslinked porous cyclodextrin polymer with high specific surface area for rapid removal of organic micropollutants

Title: Amphiphilic hyper-crosslinked porous cyclodextrin polymer with high specific surface area for rapid removal of organic micropollutants br/ Author(s): Tu, Yizhou; Xu, Guizhou; Jiang, Lu; et al. br/ Source: CHEMICAL ENGINEERING JOURNAL, 382: FEB 15 2020 br/ Document Type: Article

Synthesis, Structures, and Antibacterial Activities of Four Similar 1D Metal-organic Polymers with Different Metal Ions

Title: Synthesis, Structures, and Antibacterial Activities of Four Similar 1D Metal-organic Polymers with Different Metal Ions br/ Author(s): Wang, Yufei; Khan, Misbha Rafiq; Niu, Xiaoge; et al. br/ Source: ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 646 (11-12): 532-539 JUN 30 2020 br/ Document Type: Article

The Antioxidant Peptide Salamandrin-I: First Bioactive Peptide Identified from Skin Secretion of Salamandra Genus (Salamandra salamandra)

Title: The Antioxidant Peptide Salamandrin-I: First Bioactive Peptide Identified from Skin Secretion of Salamandra Genus (Salamandra salamandra) br/ Author(s): Placido, Alexandra; Bueno, Joao; Barbosa, Eder A.; et al. br/ Source: BIOMOLECULES, 10 (4): APR 2020 br/ Document Type: Article; Proceedings Paper

Photoelectron spectra and electronic structure of boron diacetate formazanates

Title: Photoelectron spectra and electronic structure of boron diacetate formazanates br/ Author(s): Tikhonov, Sergey A.; Sidorin, Andrey E.; Samoilov, Ilya S.; et al. br/ Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 238: SEP 5 2020 br/ Document Type: Article

The Lysosomotropic Activity of Hydrophobic Weak Base Drugs is Mediated via Their Intercalation into the Lysosomal Membrane

Title: The Lysosomotropic Activity of Hydrophobic Weak Base Drugs is Mediated via Their Intercalation into the Lysosomal Membrane br/ Author(s): Stark, Michal; Silva, Tomas F. D.; Levin, Guy; et al. br/ Source: CELLS, 9 (5): MAY 2020 br/ Document Type: Article

Curcumin analogs as the inhibitors of TLR4 pathway in inflammation and their drug like potentialities: a computer-based study

Title: Curcumin analogs as the inhibitors of TLR4 pathway in inflammation and their drug like potentialities: a computer-based study br/ Author(s): Ullah, Md. Asad; Johora, Fatema Tuz; Sarkar, Bishajit; et al. br/ Source: JOURNAL OF RECEPTORS AND SIGNAL TRANSDUCTION, 40 (4): 324-338 JUL 3 2020 br/ Document Type: Article