Works about QUANTUM chemistry

Results: 5000

A comparative assessment of density functional approximations for inner reorganization energy: insights from small molecules models with varying degrees of charge delocalization.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 6, p. 1, doi. 10.1007/s00214-025-03187-4

By:

Flores, Raul;
Sánchez-Bojorge, Nora Aydeé;
Palomares-Báez, Juan Pedro;
Landeros-Martínez, Linda-Lucila;
Rodríguez-Valdez, Luz María

Publication type:

Article

A Study of the Inclusion Complex Formed Between Cucurbit[8]uril and N ,4-Di(pyridinyl)benzamide Derivative.

Published in:

Organics, 2025, v. 6, n. 2, p. 26, doi. 10.3390/org6020026

By:

Wang, Zhikang;
Yang, Mingjie;
Yang, Weibo;
Gao, Zhongzheng;
Zhao, Hui;
Wei, Gang;
Sun, Jifu

Publication type:

Article

Simulating Methylamine Using a Symmetry-Adapted, Qubit Excitation-Based Variational Quantum Eigensolver.

Published in:

Quantum Reports, 2025, v. 7, n. 2, p. 21, doi. 10.3390/quantum7020021

By:

Makushin, Konstantin M.;
Fedorov, Aleksey K.

Publication type:

Article

Theoretical Calculations in Separation Science for Analytical Chemistry: Applications and Insights.

Published in:

Chemistry - An Asian Journal, 2025, v. 20, n. 12, p. 1, doi. 10.1002/asia.202500006

By:

Wang, Dongdong;
Xiong, Yuting;
Sheng, Qianying;
Huang, Yi;
Qing, Guangyan

Publication type:

Article

Pretrained E(3)-equivariant message-passing neural networks with multi-level representations for organic molecule spectra prediction.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01698-z

By:

Xu, Yuzhi;
Bian, Daqian;
Ju, Cheng-Wei;
Zhao, Fanyu;
Xie, Pujun;
Wang, Yuanqing;
Hu, Wei;
Sun, Zhenrong;
Zhang, John Z. H.;
Zhu, Tong

Publication type:

Article

Transition state structure detection with machine learningś.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01693-4

By:

Si, Yitao;
Ma, Yiding;
Yu, Tao;
Wu, Yifan;
Liu, Yingzhe;
Lai, Weipeng;
Zhang, Zhixiang;
Shi, Jinwen;
Guo, Liejin;
Prezhdo, Oleg V.;
Liu, Maochang

Publication type:

Article

The Quantum Revolution: A Historical Perspective (Greenwood Guides to Great Ideas in Science).

Published in:

2009

By:

Abdi, S. Wali

Publication type:

Book Review

Quantum Chemistry–Based Force Field for Simulations of Energetic Dinitro Compounds.

Published in:

Journal of Energetic Materials, 2005, v. 23, n. 4, p. 205, doi. 10.1080/07370650591006885

By:

Davande, Hemali;
Borodin, Oleg;
Smith, GrantD.;
Sewell, ThomasD.

Publication type:

Article

Removal and mechanism investigation of polycyclic aromatic hydrocarbons in coconut oils by ionic liquids.

Published in:

Journal of the American Oil Chemists' Society (JAOCS), 2025, v. 102, n. 3, p. 521, doi. 10.1002/aocs.12909

By:

Zhao, Gege;
Xu, Haoyu;
Zhang, Hai;
Zhang, Hong;
Bi, Yanlan;
Xu, Xuebing

Publication type:

Article

Spin Properties of Germanium-Vacancy Centers in Bulk and Near-Surface Regions of Diamond.

Published in:

International Journal of Nanoscience, 2019, v. 18, n. 3/4, p. N.PAG, doi. 10.1142/S0219581X1940012X

By:

Pushkarchuk, V. A.;
Kuten, S. A.;
Nizovtsev, A. P.;
Kilin, S. Ya

Publication type:

Article

MAGNETIC PROPERTIES AND MÖSSBAUER SPECTRA OF NANORODS.

Published in:

International Journal of Nanoscience, 2012, v. 11, n. 5, p. -1, doi. 10.1142/S0219581X12500366

By:

WANG, WEIGAO;
LI, FAGEN;
ZHAO, FAN;
WANG, JUN;
ZHAO, GUOMENG

Publication type:

Article

PHOTOPHYSICAL BEHAVIOR OF FLUORESCENT NANOCOMPOSITES OF PHTHALOCYANINE LINKED TO QUANTUM DOTS AND MAGNETIC NANOPARTICLES.

Published in:

International Journal of Nanoscience, 2012, v. 11, n. 2, p. 1250018-1, doi. 10.1142/S0219581X12500184

By:

IDOWU, MOPELOLA;
NYOKONG, TEBELLO

Publication type:

Article

FREQUENCY AND TIME RESOLVED SPECTROSCOPIC STUDIES OF CADMIUM SULFIDE NANOPARTICLES CAPPED WITH POLYVINYL PYRROLIDONE.

Published in:

International Journal of Nanoscience, 2011, v. 10, n. 4/5, p. 693, doi. 10.1142/S0219581X11008794

By:

GHOSH, PINTU;
KUNDU, T.;
RUSTAGI, K. C.;
SINGH, BHANU P.

Publication type:

Article

QUANTUM SIZE EFFECT ON THE OPTICAL PROPERTIES OF RF MAGNETRON SPUTTERED NANOCRYSTALLINE CADMIUM OXIDE THIN FILMS.

Published in:

International Journal of Nanoscience, 2011, v. 10, n. 4/5, p. 713, doi. 10.1142/S0219581X11009003

By:

SAHA, B.;
THAPA, R.;
DAS, N. S.;
CHATTOPADHYAY, K. K.

Publication type:

Article

ATOMISTIC SIMULATION OF GATE EFFECT ON NANOSCALE INTRINSIC Si FIELD-EFFECT TRANSISTORS.

Published in:

International Journal of Nanoscience, 2009, v. 8, n. 1/2, p. 113, doi. 10.1142/S0219581X09005827

By:

WANG, X. F.;
ZHAO, L. N.;
YAO, Z. H.;
HOU, Z. F.;
YEE, M.;
ZHOU, X.;
LIN, S. H.;
LEE, T. S.

Publication type:

Article

ELECTRONIC CONDUCTANCE AND CURRENT DISTRIBUTION OF A PENTACENE MOLECULAR TAP.

Published in:

International Journal of Nanoscience, 2007, v. 6, n. 1, p. 31, doi. 10.1142/S0219581X07004316

By:

Li-Guang Wang;
Lei Chen;
Terence Kin Shun Wong;
Ding-Wen Yu;
Yong Li

Publication type:

Article

Parameterized Two‐Qubit Gates for Enhanced Variational Quantum Eigensolver.

Published in:

Annalen der Physik, 2022, v. 534, n. 12, p. 1, doi. 10.1002/andp.202200338

By:

Rasmussen, Stig Elkjær;
Zinner, Nikolaj Thomas

Publication type:

Article

Selective Enhancement of Inner Tube Photoluminescence in Filled Double-Walled Carbon Nanotubes.

Published in:

Advanced Functional Materials, 2016, v. 26, n. 27, p. 4874, doi. 10.1002/adfm.201505502

By:

Rohringer, Philip;
Shi, Lei;
Ayala, Paola;
Pichler, Thomas

Publication type:

Article

Lithium-Iron Fluoride Battery with In Situ Surface Protection.

Published in:

Advanced Functional Materials, 2016, v. 26, n. 10, p. 1507, doi. 10.1002/adfm.201504848

By:

Gu, Wentian;
Borodin, Oleg;
Zdyrko, Bogdan;
Lin, Huan‐Ting;
Kim, Hyea;
Nitta, Naoki;
Huang, Jiaxin;
Magasinski, Alexandre;
Milicev, Zoran;
Berdichevsky, Gene;
Yushin, Gleb

Publication type:

Article

Semiconductor-Based Photoelectrochemical Water Splitting at the Limit of Very Wide Depletion Region.

Published in:

Advanced Functional Materials, 2016, v. 26, n. 2, p. 219, doi. 10.1002/adfm.201503692

By:

Liu, Mingzhao;
Lyons, John L.;
Yan, Danhua;
Hybertsen, Mark S.

Publication type:

Article

Highly Efficient Solid-State Near-Infrared Emitting Material Based on Triphenylamine and Diphenylfumaronitrile with an EQE of 2.58% in Nondoped Organic Light-Emitting Diode.

Published in:

Advanced Functional Materials, 2015, v. 25, n. 48, p. 7521, doi. 10.1002/adfm.201503344

By:

Han, Xiao;
Bai, Qing;
Yao, Liang;
Liu, Haichao;
Gao, Yu;
Li, Jinyu;
Liu, Liqun;
Liu, Yulong;
Li, Xiaoxiao;
Lu, Ping;
Yang, Bing

Publication type:

Article

20% External Quantum Efficiency in Solution-Processed Blue Thermally Activated Delayed Fluorescent Devices.

Published in:

Advanced Functional Materials, 2015, v. 25, n. 43, p. 6786, doi. 10.1002/adfm.201502995

By:

Cho, Yong Joo;
Chin, Byung Doo;
Jeon, Sang Kyu;
Lee, Jun Yeob

Publication type:

Article

Learning from the Harvard Clean Energy Project: The Use of Neural Networks to Accelerate Materials Discovery.

Published in:

Advanced Functional Materials, 2015, v. 25, n. 41, p. 6495, doi. 10.1002/adfm.201501919

By:

Pyzer‐Knapp, Edward O.;
Li, Kewei;
Aspuru‐Guzik, Alan

Publication type:

Article

m-Indolocarbazole Derivative as a Universal Host Material for RGB and White Phosphorescent OLEDs.

Published in:

Advanced Functional Materials, 2015, v. 25, n. 34, p. 5548, doi. 10.1002/adfm.201502079

By:

Lai, Cheng‐Chang;
Huang, Min‐Jie;
Chou, Ho‐Hsiu;
Liao, Chuang‐Yi;
Rajamalli, Pachaiyappan;
Cheng, Chien‐Hong

Publication type:

Article

Study of Configuration Differentia and Highly Efficient, Deep-Blue, Organic Light-Emitting Diodes Based on Novel Naphtho[1,2- d]imidazole Derivatives.

Published in:

Advanced Functional Materials, 2015, v. 25, n. 32, p. 5190, doi. 10.1002/adfm.201502163

By:

Liu, Ming;
Li, Xiang‐Long;
Chen, Dong Cheng;
Xie, Zhongzhi;
Cai, Xinyi;
Xie, Gaozhan;
Liu, Kunkun;
Tang, Jianxin;
Su, Shi‐Jian;
Cao, Yong

Publication type:

Article

Orthogonal Molecular Structure for Better Host Material in Blue Phosphorescence and Larger OLED White Lighting Panel.

Published in:

Advanced Functional Materials, 2015, v. 25, n. 4, p. 645, doi. 10.1002/adfm.201403402

By:

Ding, Lei;
Dong, Shou‐Cheng;
Jiang, Zuo‐Quan;
Chen, Hua;
Liao, Liang‐Sheng

Publication type:

Article

Layer-by-Layer Fabrication of Nanowire Sensitized Solar Cells: Geometry-Independent Integration.

Published in:

Advanced Functional Materials, 2014, v. 24, n. 43, p. 6843, doi. 10.1002/adfm.201401225

By:

Acharya, Krishna P.;
Ji, Zhiqiang;
Holesinger, Terry G.;
Crisp, Jeffrey A.;
Ivanov, Sergei A.;
Williams, Darrick J.;
Casson, Joanna L.;
Sykora, Milan;
Hollingsworth, Jennifer A.

Publication type:

Article

Pulsed Laser Deposition of Photoresponsive Two-Dimensional GaSe Nanosheet Networks.

Published in:

Advanced Functional Materials, 2014, v. 24, n. 40, p. 6365, doi. 10.1002/adfm.201401440

By:

Mahjouri‐Samani, Masoud;
Gresback, Ryan;
Tian, Mengkun;
Wang, Kai;
Puretzky, Alexander A.;
Rouleau, Christopher M.;
Eres, Gyula;
Ivanov, Ilia N.;
Xiao, Kai;
McGuire, Michael A.;
Duscher, Gerd;
Geohegan, David B.

Publication type:

Article

Lithium Phenolate Complexes with a Pyridine-Containing Polymer for Solution-Processable Electron Injection Layers in PLEDs.

Published in:

Advanced Functional Materials, 2014, v. 24, n. 38, p. 6038, doi. 10.1002/adfm.201401060

By:

Chiba, Takayuki;
Pu, Yong‐Jin;
Takahashi, Shogo;
Sasabe, Hisahiro;
Kido, Junji

Publication type:

Article

Light Extraction Efficiency Enhancement of Colloidal Quantum Dot Light-Emitting Diodes Using Large-Scale Nanopillar Arrays.

Published in:

Advanced Functional Materials, 2014, v. 24, n. 38, p. 5977, doi. 10.1002/adfm.201400190

By:

Yang, Xuyong;
Dev, Kapil;
Wang, Jianxiong;
Mutlugun, Evren;
Dang, Cuong;
Zhao, Yongbiao;
Liu, Shuwei;
Tang, Yuxin;
Tan, Swee Tiam;
Sun, Xiao Wei;
Demir, Hilmi Volkan

Publication type:

Article

Tetradentate Platinum Complexes for Efficient and Stable Excimer-Based White OLEDs.

Published in:

Advanced Functional Materials, 2014, v. 24, n. 38, p. 6066, doi. 10.1002/adfm.201401244

By:

Fleetham, Tyler;
Huang, Liang;
Li, Jian

Publication type:

Article

Engineering Efficiency Roll-Off in Organic Light-Emitting Devices.

Published in:

Advanced Functional Materials, 2014, v. 24, n. 38, p. 6074, doi. 10.1002/adfm.201401009

By:

Erickson, Nicholas C.;
Holmes, Russell J.

Publication type:

Article

Solution-Processable Hosts Constructed by Carbazole/PO Substituted Tetraphenylsilanes for Efficient Blue Electrophosphorescent Devices.

Published in:

Advanced Functional Materials, 2014, v. 24, n. 37, p. 5881, doi. 10.1002/adfm.201401183

By:

Liu, He;
Bai, Qing;
Yao, Liang;
Hu, Dehua;
Tang, Xiangyang;
Shen, Fangzhong;
Zhang, Huanhuan;
Gao, Yu;
Lu, Ping;
Yang, Bing;
Ma, Yuguang

Publication type:

Article

Realistic Detailed Balance Study of the Quantum Efficiency of Quantum Dot Solar Cells.

Published in:

Advanced Functional Materials, 2014, v. 24, n. 3, p. 339, doi. 10.1002/adfm.201301513

By:

Mellor, Alexander;
Luque, Antonio;
Tobías, Ignacio;
Martí, Antonio

Publication type:

Article

Low Roll-Off and High Efficiency Orange Organic Light Emitting Diodes with Controlled Co-Doping of Green and Red Phosphorescent Dopants in an Exciplex Forming Co-Host.

Published in:

Advanced Functional Materials, 2013, v. 23, n. 33, p. 4105, doi. 10.1002/adfm.201300187

By:

Lee, Sunghun;
Kim, Kwon‐Hyeon;
Limbach, Daniel;
Park, Young‐Seo;
Kim, Jang‐Joo

Publication type:

Article

The role of the local environment on the structural heterogeneity of carotenoid β-ionone rings.

Published in:

Photosynthesis Research, 2023, v. 156, n. 1, p. 3, doi. 10.1007/s11120-022-00955-2

By:

Pishchalnikov, Roman Y.;
Yaroshevich, Igor A.;
Zlenko, Dmitry V.;
Tsoraev, Georgy V.;
Osipov, Evgenii M.;
Lazarenko, Vladimir A.;
Parshina, Evgenia Yu.;
Chesalin, Denis D.;
Sluchanko, Nikolai N.;
Maksimov, Eugene G.

Publication type:

Article

The role of charge-transfer states in the spectral tuning of antenna complexes of purple bacteria.

Published in:

Photosynthesis Research, 2018, v. 137, n. 2, p. 215, doi. 10.1007/s11120-018-0492-1

By:

Nottoli, Michele;
Jurinovich, Sandro;
Cupellini, Lorenzo;
Gardiner, Alastair T.;
Cogdell, Richard;
Mennucci, Benedetta

Publication type:

Article

Computational determination of the pigment binding motif in the chlorosome protein a of green sulfur bacteria.

Published in:

Photosynthesis Research, 2013, v. 118, n. 3, p. 231, doi. 10.1007/s11120-013-9920-4

By:

Kovács, Sándor Á.;
Bricker, William P.;
Niedzwiedzki, Dariusz M.;
Colletti, Peter F.;
Lo, Cynthia S.

Publication type:

Article

Thermal modification of ferrocene derivative adducts to c60 for SMT observations.

Published in:

Journal of Thermal Analysis & Calorimetry, 2003, v. 74, n. 2, p. 459, doi. 10.1023/B:JTAN.0000005181.35804.2f

By:

Kowalska, E.;
Byszewski, P.;
Klusek, Z.;
Popławska, M.;
Radomska, J.

Publication type:

Article

Comparative crystal field calculations of the Cr3+ energy level schemes in ZnAl2S4 and ZnGa2O4.

Published in:

Journal of Materials Science: Materials in Electronics, 2009, v. 20, p. 30, doi. 10.1007/s10854-007-9426-y

By:

Brik, Mikhail;
Avram, Nicolae M.;
Avram, Calin N.

Publication type:

Article

Growth and characteristics of ternary Zn1− x Mg x O films using magnetron co-sputtering.

Published in:

Journal of Materials Science: Materials in Electronics, 2008, v. 19, n. 8/9, p. 755, doi. 10.1007/s10854-007-9403-5

By:

Si Woo Kang;
Young Yi Kim;
Cheol Hyoun Ahn;
Mohanta, Sanjay Kumar;
Hyung Koun Cho

Publication type:

Article

Editorial 77.

Published in:

2024

By:

Scerri, Eric

Publication type:

Editorial

Clashing perspectives: Kantian epistemology and quantum chemistry theory.

Published in:

Foundations of Chemistry, 2024, v. 26, n. 2, p. 291, doi. 10.1007/s10698-024-09508-y

By:

Vivas-Reyes, Ricardo

Publication type:

Article

Chemical reduction and quantum interpretation: A case for thomistic emergence.

Published in:

Foundations of Chemistry, 2023, v. 25, n. 3, p. 405, doi. 10.1007/s10698-023-09479-6

By:

Miller, Ryan

Publication type:

Article

Quantum algorithms for simulation of quantum chemistry problems by quantum computers: an appraisal.

Published in:

Foundations of Chemistry, 2022, v. 24, n. 2, p. 263, doi. 10.1007/s10698-022-09428-9

By:

Sharma, Smriti

Publication type:

Article

Special theory of relativity in chemistry.

Published in:

Foundations of Chemistry, 2022, v. 24, n. 1, p. 87, doi. 10.1007/s10698-022-09420-3

By:

Raos, Nenad

Publication type:

Article

Charles S. McCaw: Orbitals with applications in atomic spectra, 2nd edition: World Scientific Press, Singapore, 2020.

Published in:

2021

By:

Scerri, Eric R.

Publication type:

Book Review

A new definition of reduction between two scientific theories: no reduction of chemistry to quantum mechanics.

Published in:

Foundations of Chemistry, 2020, v. 22, n. 3, p. 421, doi. 10.1007/s10698-020-09377-1

By:

Drago, Antonino

Publication type:

Article

Two-step emergence: the quantum theory of atoms in molecules as a bridge between quantum mechanics and molecular chemistry.

Published in:

Foundations of Chemistry, 2020, v. 22, n. 1, p. 107, doi. 10.1007/s10698-020-09352-w

By:

Matta, Chérif F.;
Lombardi, Olimpia;
Jaimes Arriaga, Jesús

Publication type:

Article

The role of idealisations in describing an isolated molecule.

Published in:

Foundations of Chemistry, 2020, v. 22, n. 1, p. 15, doi. 10.1007/s10698-019-09342-7

By:

Seifert, Vanessa A.

Publication type:

Article