Go to
current issue
-
Exploration of the Structure–Property Relationship of Polymer‐Based Composites by Monte‐Carlo‐Coupled Viscoelastic Lattice Spring Model Adv. Theory Simul. (IF 2.951) Pub Date : 2021-02-12 Zhiwei Cui; Yongmin Huang
-
Understanding the Intra‐Molecular Proton Transfer of Octahydrotriborate and Exploring the Dehydrogenation Pathways of NH4B3H8 by DFT Calculations Adv. Theory Simul. (IF 2.951) Pub Date : 2021-02-11 Peng Gao; Jie Zhang
-
The Influence of Photo‐Induced Space Charge and Energetic Disorder on the Indoor and Outdoor Performance of Organic Solar Cells Adv. Theory Simul. (IF 2.951) Pub Date : 2021-02-11 Sebastian Beuel; Paula Hartnagel; Thomas Kirchartz
-
Bidimensional H‐Bond Network Promotes Structural Order and Electron Transport in BPyMPMs Molecular Semiconductor Adv. Theory Simul. (IF 2.951) Pub Date : 2021-02-11 Antonio De Nicola; Andrea Correa; Andrea Giunchi; Luca Muccioli; Gabriele D'Avino; Junji Kido; Giuseppe Milano
-
Object‐Oriented Lumped‐Parameter Modeling of the Cardiovascular System for Physiological and Pathophysiological Conditions Adv. Theory Simul. (IF 2.951) Pub Date : 2021-02-11 Luca Rosalia; Caglar Ozturk; David Van Story; Markus A. Horvath; Ellen T. Roche
-
Modeling One‐ and Two‐Photon Excitation of 4′‐(Hydroxymethyl)‐4,5′,8‐trimethylpsoralen in Complex with DNA: Solving Electron Spill‐Out Problems in Polarizable QM/MM Calculations Adv. Theory Simul. (IF 2.951) Pub Date : 2021-02-11 Amr A. A. Attia; Peter Reinholdt; Jacob Kongsted
-
Solution to Multiscale and Multiphysics Problems: A Phase‐Field Study of Fully Coupled Thermal‐Solute‐Convection Dendrite Growth Adv. Theory Simul. (IF 2.951) Pub Date : 2021-02-11 Ang Zhang; Bin Jiang; Zhipeng Guo; Jinglian Du; Qigui Wang; Fusheng Pan; Shoumei Xiong
-
Theoretical Evidence of the Singlet Predominance in the Intramolecular Energy Transfer in Ruhemann's Purple Tb(III) Complexes Adv. Theory Simul. (IF 2.951) Pub Date : 2021-02-10 Renaldo T. Moura; Jhulie A. Oliveira; Inácio A. Santos; Ewerton M. de Lima; Luís D. Carlos; Eduardo C. Aguiar; Albano N. Carneiro Neto
-
Machine Learning: TCO‐Based Active Dielectric Metasurfaces Design by Conditional Generative Adversarial Networks (Adv. Theory Simul. 2/2021) Adv. Theory Simul. (IF 2.951) Pub Date : 2021-02-04 Samad Jafar‐Zanjani; Mohammad Mahdi Salary; Dat Huynh; Ehsan Elhamifar; Hossein Mosallaei
-
Challenges and Opportunities in Simulations and Computer Experiments in Industrial Statistics: An Industry 4.0 Perspective Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-12 Ron S. Kenett; Grazia Vicario
-
TCO‐Based Active Dielectric Metasurfaces Design by Conditional Generative Adversarial Networks Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-27 Samad Jafar‐Zanjani; Mohammad Mahdi Salary; Dat Huynh; Ehsan Elhamifar; Hossein Mosallaei
-
Device Design of Doping‐Controlled Homojunction Perovskite Solar Cells Omitting HTL and Exceeding 25% Efficiency Adv. Theory Simul. (IF 2.951) Pub Date : 2020-12-13 Lingyan Lin; Ping Li; Zhenjing Kang; Hao Xiong; Yiting Chen; Qiong Yan; Linqin Jiang; Yu Qiu
-
Accelerating Heterogeneous Multiscale Simulations of Advanced Materials Properties with Graph‐Based Clustering Adv. Theory Simul. (IF 2.951) Pub Date : 2020-12-10 Maxime Vassaux; Krishnakumar Gopalakrishnan; Robert C. Sinclair; Robin. A. Richardson; Peter V. Coveney
-
High‐Performance Spin Filters and Spin Field Effect Transistors Based on Bilayer VSe2 Adv. Theory Simul. (IF 2.951) Pub Date : 2020-12-16 Baochun Wu; Ruge Quhe; Jie Yang; Shiqi Liu; Junjie Shi; Jing Lu; Honglin Du
-
Enhancing Cationic Drug Delivery with Polymeric Carriers: The Coulomb‐pH Switch Approach Adv. Theory Simul. (IF 2.951) Pub Date : 2020-12-21 Sergio De Luca; Jennifer Treny; Fan Chen; Prasenjit Seal; Martina H. Stenzel; Sean C. Smith
-
Deep Mining of Subtle Differences in Cell Morphology via Deep Learning Adv. Theory Simul. (IF 2.951) Pub Date : 2020-12-10 Yunfan Xue; Jing Wang; Kefeng Ren; Jian Ji
-
Monolithic‐Integrated Multiplexed Devices Based on Metasurface‐Driven Guided Waves Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-12 Yingli Ha; Yinghui Guo; Mingbo Pu; Xiong Li; Xiaoliang Ma; Zuojun Zhang; Xiangang Luo
-
Bilayer Tellurene: A Potential p‐Type Channel Material for Sub‐10 nm Transistors Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-12 Qiuhui Li; Lin Xu; Shiqi Liu; Jie Yang; Shibo Fang; Ying Li; Jiachen Ma; Zhiyong Zhang; Ruge Quhe; Jinbo Yang; Jing Lu
-
Tunable Positive/Negative Young's Modulus in Graphene‐Based Metamaterials Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-14 Feng Lin; Yang Xiang; Hui‐Shen Shen
-
dynasor—A Tool for Extracting Dynamical Structure Factors and Current Correlation Functions from Molecular Dynamics Simulations Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-22 Erik Fransson; Mattias Slabanja; Paul Erhart; Göran Wahnström
-
Resistance Theory of General 2 × n Resistor Networks Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-14 Yi‐Tian Zhang; Xuan Hu; Hai‐Xiang Chen; Ming‐Yue Wang; Wan‐Jiao Chen; Xin‐Yu Fang; Zhi‐Zhong Tan
-
Robust Effective‐Medium Characteristics of Bianisotropic Reflective Metasurfaces based on Field‐Circuit Combined Analysis Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-14 Feng‐Yuan Han; Li‐Zheng Yin; Chao‐Hai Du; Pu‐Kun Liu
-
Last‐Passage Algorithm for Charge Distribution Over a Finite Region Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-14 Hoseung Jang; James Given; Unjong Yu; Chi‐Ok Hwang
-
Structural, Topological, and Superconducting Properties of Two‐Dimensional Tellurium Allotropes from Ab Initio Predictions Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-14 Chunxiang Zhao; Xiaolin Cai; Liangliang Liu; Chengyan Liu; Zaiping Zeng; Chunyao Niu; Congxin Xia; Yu Jia
-
Inorganic Lead‐Free Cs2AuBiCl6 Perovskite Absorber and Cu2O Hole Transport Material Based Single‐Junction Solar Cells with 22.18% Power Conversion Efficiency Adv. Theory Simul. (IF 2.951) Pub Date : 2021-02-01 Abhijeet J. Kale; Rajneesh Chaurasiya; Ambesh Dixit
-
Continuous Demixing Transition of Binary Liquids: Finite‐Size Scaling from the Analysis of Sub‐Systems Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-28 Yogyata Pathania; Dipanjan Chakraborty; Felix Höfling
-
Deep‐Learned Broadband Encoding Stochastic Filters for Computational Spectroscopic Instruments Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-27 Hongya Song; Yaoguang Ma; Yubing Han; Weidong Shen; Wenyi Zhang; Yanghui Li; Xu Liu; Yifan Peng; Xiang Hao
-
Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-25 Jan Kessler; Francesco Calcavecchia; Thomas D. Kühne
-
Polarization Energies from Efficient Representation of the Linear Density–Density Response Function Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-20 Christian Dreßler; Daniel Sebastiani
-
Modeling Sorption and Diffusion of Alkanes, Alkenes, and their Mixtures in Silicalite: From MD and GCMC Molecular Simulations to Artificial Neural Networks Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-20 Arsenios Gurras; Leonidas N. Gergidis
-
Phosgene Gas Sensing of Ti2CT2 (T = F−, O−, OH−) MXenes Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-19 Siby Thomas; Mohsen Asle Zaeem
-
High‐Resolution Agent‐Based Modeling of COVID‐19 Spreading in a Small Town Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-18 Agnieszka Truszkowska; Brandon Behring; Jalil Hasanyan; Lorenzo Zino; Sachit Butail; Emanuele Caroppo; Zhong‐Ping Jiang; Alessandro Rizzo; Maurizio Porfiri
-
Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111) Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-14 Karen Fidanyan; Ikutaro Hamada; Mariana Rossi
-
Phase Transitions: Explicit Dynamics of Diffuse Interface in Phase‐Field Model (Adv. Theory Simul. 1/2021) Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-14 Chao Yang; Houbing Huang; Wenbo Liu; Junsheng Wang; Jing Wang; Hasnain Mehdi Jafri; Yu Liu; Guomin Han; Haifeng Song; Long‐Qing Chen
-
Making an Impact Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-14 Stefan Spiegel
Since its launch only three years ago, our journal Advanced Theory and Simulations (ATS) has quickly developed into a fully fledged publication platform for the highest‐quality research work on theoretical methods, modeling, and simulation approaches in all areas of natural science and medicine. In this context we were especially happy that ATS was accepted into the Web of Science (Clarivate Analytics)
-
Identifying the Bottleneck for Heat Transport in Metal–Organic Frameworks Adv. Theory Simul. (IF 2.951) Pub Date : 2020-12-01 Sandro Wieser; Tomas Kamencek; Johannes P. Dürholt; Rochus Schmid; Natalia Bedoya‐Martínez; Egbert Zojer
-
Pseudo‐Waveform‐Selective Metasurfaces and their Limited Performance Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-25 Tomoyuki Nakasha; Sendy Phang; Hiroki Wakatsuchi
-
Explicit Dynamics of Diffuse Interface in Phase‐Field Model Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-09 Chao Yang; Houbing Huang; Wenbo Liu; Junsheng Wang; Jing Wang; Hasnain Mehdi Jafri; Yu Liu; Guomin Han; Haifeng Song; Long‐Qing Chen
-
Achieving Predictive Description of Negative Differential Resistance in Molecular Junctions Using a Range‐Separated Hybrid Functional Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-12 Srijana Bhandari; Atsushi Yamada; Austin Hoskins; Jameson Payne; Huseyin Aksu; Barry D. Dunietz
-
Flexoelectric Poling of Functionally Graded Ferroelectric Materials Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-12 Saurav Sharma; Rajeev Kumar; Mohammad Talha; Rahul Vaish
-
Attenuation of Redox Switching and Rectification in Azulenequinones/Hydroquinones after B and N Doping: A First‐Principles Investigation Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-30 El‐Abed Haidar; Sherif Abdulkader Tawfik; Catherine Stampfl; Kimihiko Hirao; Kazunari Yoshizawa; Takahito Nakajima; Kamal A. Soliman; Ahmed M. El‐Nahas
-
NanoMaterialsCAD: Flexible Software for the Design of Nanostructures Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-30 Giorgos Nikoulis; Panagiotis Grammatikopoulos; Stephan Steinhauer; Joseph Kioseoglou
-
Strain‐Induced Interlayer Parallel‐to‐Antiparallel Magnetic Transitions of Twisted Bilayers Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-12 Jian‐Jun Wang; Tian‐Nan Yang; Bo Wang; Mark S. Rzchowski; Chang‐Beom Eom; Long‐Qing Chen
-
Enhanced Sampling Path Integral Methods Using Neural Network Potential Energy Surfaces with Application to Diffusion in Hydrogen Hydrates Adv. Theory Simul. (IF 2.951) Pub Date : 2020-12-18 Joseph R. Cendagorta; Hengyuan Shen; Zlatko Bačić; Mark E. Tuckerman
-
Predicting Vibrational Spectroscopy for Flexible Molecules and Molecules with Non‐Idle Environments Adv. Theory Simul. (IF 2.951) Pub Date : 2020-12-16 Barbara Kirchner; Jan Blasius; Lars Esser; Werner Reckien
-
Metal–Organic Frameworks: On the Role of Enthalpic and Entropic Contributions to the Conformational Free Energy Landscape of MIL‐101(Cr) Secondary Building Units (Adv. Theory Simul. 12/2020) Adv. Theory Simul. (IF 2.951) Pub Date : 2020-12-07 Loukas Kollias; David C. Cantu; Vassiliki‐Alexandra Glezakou; Roger Rousseau; Matteo Salvalaglio
-
A Theoretical Framework for Ratiometric Single Ion Luminescent Thermometers—Thermodynamic and Kinetic Guidelines for Optimized Performance Adv. Theory Simul. (IF 2.951) Pub Date : 2020-10-12 Markus Suta; Andries Meijerink
-
Adaptive Evolution of Peptide Inhibitors for Mutating SARS‐CoV‐2 Adv. Theory Simul. (IF 2.951) Pub Date : 2020-10-08 Parth Chaturvedi; Yanxiao Han; Petr Král; Lela Vuković
-
Multi‐Band Tunable Chiral Metamaterial for Asymmetric Transmission and Absorption of Linearly Polarized Electromagnetic Waves Adv. Theory Simul. (IF 2.951) Pub Date : 2020-10-11 Chen Xi Huang; Jing Jing Zhang; Lin Wu; Cheng Zhang; Jin Yang; Liu Xi Yang; Jun Chen Ke; Lin Bai; Qiang Cheng; Tie Jun Cui
-
-
Vibrational Spectra of the OH Radical in Water: Ab Initio Molecular Dynamics Simulations and Quantum Chemical Calculations Using Hybrid Functionals Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-05 Christina Apostolidou
-
Theoretical Analysis of a 2D Metallic/Semiconducting Transition‐Metal Dichalcogenide NbS2//WSe2 Hybrid Interface Adv. Theory Simul. (IF 2.951) Pub Date : 2020-10-27 Zahra Golsanamlou; Luca Sementa; Teresa Cusati; Giuseppe Iannaccone; Alessandro Fortunelli
-
Double Atom Catalysts: Heteronuclear Transition Metal Dimer Anchored on Nitrogen‐Doped Graphene as Superior Electrocatalyst for Nitrogen Reduction Reaction Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-02 Guokui Zheng; Lei Li; Shaoyun Hao; Xingwang Zhang; Ziqi Tian; Liang Chen
-
Molecular Dynamics Simulations of Molten Magnesium Chloride Using Machine‐Learning‐Based Deep Potential Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-02 Wenshuo Liang; Guimin Lu; Jianguo Yu
-
Dirac Fermions in Half‐Metallic Ferromagnetic Mixed Cr1−xMxPSe3 Monolayers Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-06 Juntao Yang; Yong Zhou; Yuriy Dedkov; Elena Voloshina
-
Time‐Dependent Density Functional Theory of Narrow Band Gap Semiconductors Using a Screened Range‐Separated Hybrid Functional Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-09 Dahvyd Wing; Jeffrey B. Neaton; Leeor Kronik
-
Copper Dimer Anchored in g‐CN Monolayer as an Efficient Electrocatalyst for CO2 Reduction Reaction: A Computational Study Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-09 Cong Wang; Changyan Zhu; Min Zhang; Yun Geng; Zhongmin Su
-
A Thermostat‐Consistent Fully Coupled Molecular Dynamics—Generalized Fluctuating Hydrodynamics Model Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-25 Xinjian Liu; Ivan Korotkin; Zhonghao Rao; Sergey Karabasov
-
Nanophotonics: Hybrid Color Filters for Multispectral Imaging (Adv. Theory Simul. 11/2020) Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-05 Xin He; Yajing Liu; Paul Beckett; Md Hemayet Uddin; Ampalavanapillai Nirmalathas; Ranjith Rajasekharan Unnithan
-
High Throughput Screening of Millions of van der Waals Heterostructures for Superlubricant Applications Adv. Theory Simul. (IF 2.951) Pub Date : 2020-09-09 Marco Fronzi; Sherif Abdulkader Tawfik; Mutaz Abu Ghazaleh; Olexandr Isayev; David A. Winkler; Joe Shapter; Michael J. Ford
Contents have been reproduced by permission of the publishers.
全部期刊列表>>
友情链接：
京公网安备 11010802027423号