heo

The church as moral community : Christian life in Karl Barth's early theology [Electronic book] / Michael D. O'Neil.

Milton Keynes, England : Paternoster, 2013.




heo

Case studies and theory development in the social sciences [Electronic book] / Alexander L. George and Andrew Bennett.

Cambridge, Massachusetts : MIT Press, [2005]




heo

Bede and the theory of everything [Electronic book] / Michelle P. Brown.

London : Reaktion Books, Limited, 2023.




heo

The Affect Theory Reader 2 : Worldings, Tensions, Futures [Electronic book] / ed. by Gregory J. Seigworth, Carolyn Pedwell.

Durham : Duke University Press, [2023]




heo

Spinless formulation of linearized adiabatic connection approximation and its comparison with second order N-electron valence state perturbation theory

Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00054D, Paper
Yang Guo, Katarzyna Pernal
The adiabatic connection (AC) approximation, along with its linearized variant AC0, was introduced as a method of obtaining dynamic correlation energy. When using a complete active space self-consistent field (CASSCF)...
The content of this RSS Feed (c) The Royal Society of Chemistry




heo

On the notion of strong correlation in electronic structure theory

Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00066H, Paper
Brad Ganoe, James Shee
Strong correlation has been said to have many faces, and appears to have many synonyms of questionable suitability. In this work we aim not to define the term once and...
The content of this RSS Feed (c) The Royal Society of Chemistry




heo

What can Quantum Information Theory Offer to Quantum Chemistry?

Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00059E, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Damiano Aliverti-Piuri, Kaustav Chatterjee, Lexin Ding, Ke Liao, Julia Liebert, Christian Schilling
It is the ultimate goal of this work to foster synergy between quantum chemistry and the flourishing field of quantum information theory. For this, we first translate quantum information concepts...
The content of this RSS Feed (c) The Royal Society of Chemistry




heo

Synthesis of ethylphenols and xanthenes via reaction of calcium carbide and phenol: experimental and theoretical studies

React. Chem. Eng., 2024, Advance Article
DOI: 10.1039/D4RE00397G, Paper
Xin Liu, Yuxin Yan, Zhenyu Liu, Qingya Liu
A novel synthesis of xanthenes and ethylphenols by the reaction of phenol with CaC2 without catalysts and solvents.
To cite this article before page numbers are assigned, use the DOI form of citation above.
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heo

A microrheological examination of insulin-secreting β-cells in healthy and diabetic-like conditions

Soft Matter, 2024, Advance Article
DOI: 10.1039/D3SM01141K, Paper
Open Access
Lukas Woolley, Adam Burbidge, Jan Vermant, Fotis Christakopoulos
We provide an insight into the compliance of β-cells and explore structural changes in conditions relevant to type-2 diabetes, showing an altered transport behavior and hindering the effective control of insulin secretion.
To cite this article before page numbers are assigned, use the DOI form of citation above.
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heo

A mean-field theory for predicting single polymer collapse induced by neutral crowders

Soft Matter, 2024, 20,3271-3282
DOI: 10.1039/D3SM01522J, Paper
Quentin Chaboche, Gerardo Campos-Villalobos, Giuliana Giunta, Marjolein Dijkstra, Marco Cosentino Lagomarsino, Vittore F. Scolari
Depletion forces arising from molecular crowding compact single polymers. Simulations lead to a unified description. Collapse is governed by the packing fraction of crowders and the ratio of crowder to monomer size, and can be hindered by jamming.
The content of this RSS Feed (c) The Royal Society of Chemistry




heo

Pure elongation flow of an electrorheological fluid: insights on wall slip from electrorheology

Soft Matter, 2024, 20,3313-3321
DOI: 10.1039/D3SM01448G, Paper
Ishu Chaudhary, Manish Kaushal
We study the pure elongation flow behavior of an electrorheological fluid as a model soft-jammed system, wherein the extent of jamming is controlled by an externally applied electric-field. Additionally, this study offers general insight into how jamming affects slip dynamics.
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heo

Effect of Aromatic Side Chain on the Dilational Rheological Properties of N-Acyltaurate Amphiphiles at Water-Decane Interfaces

Soft Matter, 2024, Accepted Manuscript
DOI: 10.1039/D4SM00269E, Paper
Yang-Wen Zhu, Zhicheng Xu, Li Zhang, Ping Liu, Yu Hou, Lei Zhang, Lu Zhang
To elucidate the effect of aromatic side chains on dilational rheological properties of N-acyltaurate amphiphiles at the decane-water interface, the interfacial rheological properties of sodium N-2-(2-naphthoxy)-tetradecanolytaurinate (12+N-T) and sodium N-2-(p-butylphenoxy)-...
The content of this RSS Feed (c) The Royal Society of Chemistry




heo

Theory and simulation of ligand functionalized nanoparticles – a pedagogical overview

Soft Matter, 2024, Advance Article
DOI: 10.1039/D4SM00177J, Review Article
Thi Vo
Synthesizing reconfigurable nanoscale synthons with predictive control over shape, size, and interparticle interactions is a holy grail of bottom-up self-assembly.
To cite this article before page numbers are assigned, use the DOI form of citation above.
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heo

Effects of Monovalent and Divalent Cations on the Rheology of Entangled DNA

Soft Matter, 2024, Accepted Manuscript
DOI: 10.1039/D3SM00957B, Paper
Open Access
Jennifer Harnett, Simon Weir, Davide Michieletto
In this paper we investigate the effects of varying cation valency and concentration on the rheology of entangled Lambda DNA solutions. We show that monovalent cations moderately increase the viscoelasticty...
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heo

Agri-waste derived electroactive carbon–iron oxide nanocomposite for oxygen reduction reaction: an experimental and theoretical study

RSC Adv., 2024, 14,12171-12178
DOI: 10.1039/D4RA01264J, Paper
Open Access
Pallavi B. Jagdale, Sai Rashmi Manippady, Rohit Anand, Geunsik Lee, Akshaya Kumar Samal, Ziyauddin Khan, Manav Saxena
Herein, we have utilized agri-waste and amalgamating low Fe3+, to develop an economic iron oxide–carbon hybrid-based electrocatalyst for oxygen reduction reaction (ORR) with water as a main product following close to 4e transfer process.
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heo

Experimental and theoretical study of the Sn–O bond formation between atomic tin and molecular oxygen

Phys. Chem. Chem. Phys., 2024, 26,27763-27771
DOI: 10.1039/D4CP03687E, Paper
Iakov A. Medvedkov, Anatoliy A. Nikolayev, Shane J. Goettl, Zhenghai Yang, Alexander M. Mebel, Ralf I. Kaiser
In this article, we combine state-of-art electronic structure calculations and crossed beam experiments to expose the reaction dynamics of 120Sn(3Pj) + 16O2(X3Σg) → 120Sn16O(X1Σ+) + 16O(3P) reaction that involve extensive ISC.
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heo

Theoretical insight into photodeactivation mechanisms of adenine–uracil and adenine–thymine nucleobase pairs

Phys. Chem. Chem. Phys., 2024, 26,27807-27816
DOI: 10.1039/D4CP02817A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Kinga Szkaradek, Robert W. Góra
Ab initio calculations elucidate plausible intramolecular photoinduced relaxation pathways involving ring puckering and an efficient intersystem crossing in A–U and A–T base pairs, potentially hindering electron-driven proton transfer detection.
The content of this RSS Feed (c) The Royal Society of Chemistry




heo

Dynamics of ionic liquids by means of nuclear magnetic resonance relaxation – overview of theoretical approaches

Phys. Chem. Chem. Phys., 2024, 26,27248-27259
DOI: 10.1039/D4CP03183K, Review Article
Danuta Kruk, Elzbieta Masiewicz, Roksana Markiewicz, Rajendra Kumar Singh
Nuclear magnetic resonance relaxometry probes the translational and rotational dynamics of ionic liquids. To take advantage of this unique experimental potential, appropriate theoretical models are needed.
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heo

A theoretical investigation on the OER and ORR activity of graphene-based TM–N3 and TM–N2X (X = B, C, O, P) single atom catalysts by density functional theory calculations

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03779K, Paper
Jiaxiang Wu, Erjun Kan, Cheng Zhan
Promising ORR/OER single atom catalysts have been designed in the form of TM–N2X via DFT simulation.
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heo

Mixed quantum/classical theory for rotationally inelastic scattering of identical collision partners revised

Phys. Chem. Chem. Phys., 2024, 26,27567-27582
DOI: 10.1039/D4CP02806F, Paper
D. Bostan, B. Mandal, D. Babikov
When the tested system is artificially forced to follow the same collision path in indistinguishable and distinguishable treatments, all the differences between the results of the two treatments disappear.
The content of this RSS Feed (c) The Royal Society of Chemistry




heo

A combination of experimental and theoretical methods in evaluating triazole derivatives' mild steel corrosion inhibition ability in an acidic solution

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03537B, Paper
Ngo Hong Cat Van, Nguyen Quang Trung, Pham Dinh Tu Tai, Pham Cam Nam, Dinh Quy Huong
The introduction of many nitrogen heteroatoms into inhibitor molecules improves corrosion inhibition efficiency.
To cite this article before page numbers are assigned, use the DOI form of citation above.
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heo

Insight into physico-chemical properties of oxalatoborate-based ionic liquids through combined experimental-theoretical characterization

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02296C, Paper
Open Access
Matteo Palluzzi, Giorgia Mannucci, Akiko Tsurumaki, Matteo Busato, Maria Assunta Navarra, Paola D’Angelo
An anion–anion attraction was inferred from the thermal behavior of oxalate-borate ionic liquids and confirmed through computational methods.
To cite this article before page numbers are assigned, use the DOI form of citation above.
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heo

Synthesis and modification of boron nitride nanomaterials for gas sensors: from theory to application

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02137A, Review Article
Yan Zhang, Yan Wang, Cong Qin, Jianliang Cao
The synthesis and modification of BN based nanomaterials for gas sensors is summarized from theory to application.
To cite this article before page numbers are assigned, use the DOI form of citation above.
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heo

A hydrogen passivation strategy for the electrocatalytic chlorine evolution reaction on metal–organic frameworks: a theoretical insight

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03153A, Paper
Jiake Fan, Lei Yang, Hui Li, Zijian Sun, Mengyun Mei, Weihua Zhu
The chlorine evolution reaction (CER) is a crucial solution for treating chlorine-containing wastewater, a type of wastewater generated during the chemical production process.
To cite this article before page numbers are assigned, use the DOI form of citation above.
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heo

Theoretical Insights into the Vibrational Spectra and Chemical Bonding of Ln(III) Complexes with a Tripodal N4O3 Ligand Along the Lanthanide Series

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03677H, Paper
Francielle C Machado, Mateus M Quintano, Carlos Vital dos Santos Junior, Albano Carneiro Neto, Elfi Kraka, Ricardo Luiz Longo, Renaldo Tenorio Moura Jr.
{This study provides new theoretical insights into the vibrational spectra of Ln(III) complexes, along the lanthanide series by utilizing the LModeAGen protocol and integrating cutting-edge topological ideas. It provides a...
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heo

Investigating Ni nanoparticles on CeO2 for methane dissociation: a comparative study of theoretical calculations and experimental insights

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP01324G, Paper
Takaya Fujisaki, Yuta Tsuji, Phuc Hoan Tu, Tin Chanh Duc Doan, David S. Rivera Rocabado, Aleksandar Tsekov Staykov, Keiji Yashiro, Yusuke Shiratori
CeO2 supported with Ni nanoparticles has emerged as a promising catalyst for enhancing the efficiency of dry reforming of methane (DRM) reaction.
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heo

Annealing approach to form a nanotube from graphdiyne ribbon: A theoretical prediction

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03573A, Paper
Bo Song, Kun Cai, Jiao Shi, Qinghua Qin
A precisely controllable heat treatment process is critical for nanofabrication. We developed a two-step method to fabricate a graphdiyne nanotube (GNT) through heat treatment in an argon environment. Initially, we...
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heo

Theoretical and computational methods for tip- and surface-enhanced Raman scattering

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS01070H, Review Article
Sai Duan, Guangjun Tian, Yi Luo
The effective field Hamiltonian can rigorously treat the quantum interactions between all components of localized optical fields and molecules, which predicts the breakdown of diverse selection rules and extends the application of optical techniques.
To cite this article before page numbers are assigned, use the DOI form of citation above.
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heo

On the fundamentals of quantum rate theory and the long-range electron transport in respiratory chains

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS00662J, Tutorial Review
Paulo Roberto Bueno
The quantum rate concept v = E/h = c*/L implies relativistic electrodynamics, permitting the transport of electrons in long-range paths of length L and explaining the respiration mechanism if a suitable Boltzmannian statistical setting of E is applied.
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heo

Theobroma, Mumbai’s popular patisserie, opens its first outlet in Chennai

After 100 outlets across the country, Theobroma opens its first patisserie in the city, in Anna Nagar. The second will open in Nungambakkam next week and feature all the favourites



  • Life & Style

heo

A rapid and selective “on-off” fluorescence detection of lethal pulmonary agent phosgene with theoretical approach: a cost-effective sensing tool for household bleach and soil analysis

New J. Chem., 2024, Accepted Manuscript
DOI: 10.1039/D4NJ00774C, Paper
Malavika S. Kumar, Malay Dolai, Avijit Kumar Das
A fluorescent probe, 4-(di-phenylamino)-benzaldehyde oxime (DPBO), has been developed comprising of 4-(diphenylamino) benzaldehyde as the fluorophore and hydroxyl amine, where the resutant oxime group leads to the formation of a...
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heo

Theoretical Prediction of Negative Thermal Expansion in Cubic VF3

New J. Chem., 2024, Accepted Manuscript
DOI: 10.1039/D4NJ00577E, Paper
Dingfeng Yang, Dingfeng Yang, Yurou Tang, Junzhu Yang, Hongzheng Pu, Mingyu Pi, Yuanyuan Li
Designing and discovering negative thermal expansion materials is import in precisely controlled thermal expansion devices. In this work, the NTE of cubic metal fluoride VF3 with ReO3-Type was predicted by...
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heo

Depolymerization mechanism of MgO on a silicate microstructure under different CaO contents: a theoretical and experimental study

New J. Chem., 2024, 48,7480-7488
DOI: 10.1039/D4NJ00454J, Paper
Maierhaba Abudoureheman, Lanzhen He, Fangru Ma, Bo Wei, Jianjiang Wang, Quan Zhu, Hong Yao
The mechanism of the effect of MgO on the microstructure depolymerization of Zhundong coal ash under the condition of different CaO contents was studied using molecular dynamics simulation and experimental methods.
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heo

Theoretical investigation of the effect of radical substituents on the open-shell character of polycyclic aromatic hydrocarbons

New J. Chem., 2024, Advance Article
DOI: 10.1039/D4NJ00555D, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Tomohito Shinozuka, Daiki Shimizu, Kenji Matsuda
Radical substituents was found to significantly alter the open-shell character y of PAHs compared to non-radical substituents.
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Indian scientists-led experiment to explore limits of quantum theory




heo

Theology, modernity, and the visual arts / edited by Ben Quash and Chloë Reddaway.

Turnhout : Brepols, [2024]




heo

The jazz theory book / by Mark Levine.

Petaluma, CA : Sher Music, [1995]




heo

A theology of criticism : Balthasar, postmodernism, and the Catholic imagination / Michael Patrick Murphy.

Oxford ; New York : Oxford University Press, 2008.




heo

Tech Support - Jacob Collier Answers Music Theory Questions From Twitter

Musician Jacob Collier answers the internet's burning questions about music theory. What the heck is reharmonization? What's Middle C? What do the piano pedals do? Does music theory matter? Jacob answers all these questions and much more!




heo

Theoretical Physicist Breaks Down the Marvel Multiverse

In the Disney+ series, 'Loki,' the god of mischief is arrested for time crimes. This confirms there's a multiverse in the Marvel Cinematic Universe. Are there real scientific theories behind this fictional multiverse? Professor Michio Kaku, a professor of theoretical physics, helps break down the MCU multiverse.




heo

Spy Historian Debunks Chinese Spy Balloon Theories

Dr. Andrew Hammond, Historian & Curator at the International Spy Museum, breaks down some common misconceptions about the Chinese 'spy' balloon that was shot down in the United States. Did the U.S. shoot down the balloon too late? Was this a dry run for a military attack? Was this the first time this has happened? Could the spy balloon see into our homes? For more info about the world of espionage, check out the International Spy Museum: https://www.spymuseum.org Director: Lisandro Perez-Rey Director of Photography: Eric Bugash Editor: Anna O'Donohue Expert: Andrew Hammond Producer: Anna O’Donohue Line Producer: Joseph Buscemi Associate Producer: Samantha Vélez Production Manager: Eric Martinez Production Coordinator: Fernando Davila Camera Operator: Mike Audick Audio: Elijah Sutton Production Assistant: Will Hoffinger Post Production Supervisor: Alexa Deutsch Post Production Coordinator: Ian Bryant Supervising Editor: Doug Larsen Assistant Editor: Billy Ward




heo

Theoretical Physicist Explains Time in 5 Levels of Difficulty

Time: the most familiar, and most mysterious quality of the physical universe. Theoretical physicist Brian Greene, PhD, has been challenged to explain the nature of time to 5 different people; a child, a teen, a college student, a grad student, and an expert. Director: Maya Dangerfield Producer: Wendi Jonassen Field Producer: Katherine Wzorek Director of Photography: Charlie Jordan Editor: Shandor Garrison Host: Brian Greene Level 1: Kayla Martini Level 2: Maria Guseva Level 3: Zain Kamal Level 4: Alexander Novara Level 5: Massimo Porrati Line Producer: Joseph Buscemi Associate Producer: Paul Gulyas Production Manager: Eric Martinez Production Coordinator: Fernando Davila Casting Producer: Nick Sawyer Camera Operator: Britney Berger Gaffer: Gautam Kadian Audio: Brett Van Deusen Production Assistant: Nicole Gaitan Hair/Makeup Artist: Yev Write-Mason Post Production Supervisor: Alexa Deutsch Post Production Coordinator: Ian Bryant Supervising Editor: Doug Larsen Assistant Editor: Andy Morell




heo

Tech Support - Jacob Collier Answers Instrument & Music Theory Questions From Twitter | Tech Support

Singer-songwriter and multi-instrumentalist Jacob Collier answers the internet's buzzing questions about instruments and musical theory. What is the difference between black and white piano keys? What makes up the rhythm section? What makes a bass line sound funky? Director: Justin Wolfson Director of Photography: Francis Bernal Expert: Jacob Collier Line Producer: Joseph Buscemi Associate Producer: Paul Gulyas; Brandon White Production Manager: D. Eric Martinez Production Coordinator: Fernando Davila Camera Operator: Christopher Eustache Sound Mixer: Rebecca O’Neil Production Assistant: Caleb Clark Special Thanks: Sean Lefkovitz




heo

Theoretical Insights and Design of MXene for Aqueous Batteries and Supercapacitors: Status, Challenges, and Perspectives

Nanoscale Horiz., 2024, Accepted Manuscript
DOI: 10.1039/D4NH00305E, Review Article
Jun Zhao, Ninggui Ma, Tairan Wang, Yuhang Wang, Bochun Liang, Yaqin Zhang, Shuang Luo, Yu Xiong, Qianqian Wang, Jun Fan
Aqueous batteries and supercapacitors are promising electrochemical energy storage systems (EESS) due to their low cost, environmental friendliness, and high safety. However, aqueous EESS development faces challenges like narrow electrochemical...
The content of this RSS Feed (c) The Royal Society of Chemistry




heo

Congress leaders project a united stand from Komatireddy’s luncheon meeting

Bus yatra and more interactions with people suggested




heo

Exploring chemical concepts through theory and computation [electronic resource] / edited by Shubin Liu.

Weinheim, Germany : Wiley-VCH, [2024]




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Elucidating the impact of oxygen functional groups on the catalytic activity of M–N4–C catalysts for the oxygen reduction reaction: a density functional theory and machine learning approach

Mater. Horiz., 2024, 11,1719-1731
DOI: 10.1039/D3MH02115G, Communication
Liang Xie, Wei Zhou, Yuming Huang, Zhibin Qu, Longhao Li, Chaowei Yang, Yani Ding, Junfeng Li, Xiaoxiao Meng, Fei Sun, Jihui Gao, Guangbo Zhao, Yukun Qin
While current experimental and computational studies often concentrate on introducing external structures or idealized MN4 models, we emphasize the often-overlooked impact of inherent OGs within the carbon structure of MN4 materials, presenting a new perspective on their catalytic activity origin.
The content of this RSS Feed (c) The Royal Society of Chemistry




heo

Worst-Case Bounds on R&D and Pricing Distortions: Theory with an Application Assuming Consumer Values Follow the World Income Distribution [electronic journal].

National Bureau of Economic Research




heo

The Wife's Protector: A Quantitative Theory Linking Contraceptive Technology with the Decline in Marriage [electronic journal].




heo

Who demands labour (de)regulation in the developing world? Insiderâ??outsider theory revisited [electronic journal].