Works about POTENTIAL energy surfaces

Results: 2375

Structural analysis of 1-chlorosilacyclopentane by means of vibrational spectroscopy.

Published in:

Chemija, 2025, v. 36, n. 2, p. 45, doi. 10.6001/chemija.2025.36.2.1

By:

Mačytė, J.;
Lach, J.;
Platakytė, R.;
Čeponkus, J.;
Aleksa, V.;
Ali, M.;
Šablinskas, V.;
Rodziewicz, P.;
Guirgis, G. A.

Publication type:

Article

Assessing spin-flip time-dependent density-functional-based tight-binding for describing Z/E photoisomerization reactions.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 6, p. 1, doi. 10.1007/s00214-025-03198-1

By:

Huix-Rotllant, Miquel;
Park, Woojin;
Mazaherifar, Mohsen;
Choi, Cheol Ho

Publication type:

Article

LEAKAGE POWER REDUCTION IN SRAM AT NANOSCALE.

Published in:

International Journal of Nanoscience, 2011, v. 10, n. 4/5, p. 755, doi. 10.1142/S0219581X11008423

By:

KUMAR, K. SUNIL

Publication type:

Article

Emission Spectroscopy: Amplified Emissions Spectroscopy for Sensing Applications (Ann. Phys. 11/2019).

Published in:

Annalen der Physik, 2019, v. 531, n. 11, p. N.PAG, doi. 10.1002/andp.201970042

By:

Sun, Tao;
Du, Zhenhui;
Li, Jinyi;
Ma, Yiwen

Publication type:

Article

Stueckelberg Oscillations in a Two-State Two-Path Model of a Conical Intersection.

Published in:

Annalen der Physik, 2017, v. 529, n. 9, p. n/a, doi. 10.1002/andp.201600147

By:

Nalbach, Peter;
Javanbakht, Samaneh;
Stahl, Christopher;
Thorwart, Michael

Publication type:

Article

Intramolecular charge transfer and the function of vibronic excitons in photosynthetic light harvesting.

Published in:

Photosynthesis Research, 2024, v. 162, n. 2, p. 139, doi. 10.1007/s11120-024-01095-5

By:

Beck, Warren F.

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

Experimental and theoretical studying the thermolysis of nitrate.

Published in:

Journal of Thermal Analysis & Calorimetry, 2008, v. 91, n. 2, p. 359, doi. 10.1007/s10973-007-8360-9

By:

Zeng, X. L.;
Chen, W. H.;
Liu, J. C.;
Kan, J. L.

Publication type:

Article

Structural formulas and explanation in organic chemistry.

Published in:

Foundations of Chemistry, 2008, v. 10, n. 2, p. 117, doi. 10.1007/s10698-007-9033-2

By:

Goodwin, W.

Publication type:

Article

Unitary and Complex Matrix Models as 1-d Type 0 Strings.

Published in:

Communications in Mathematical Physics, 2004, v. 252, n. 1-3, p. 275, doi. 10.1007/s00220-004-1183-7

By:

Klebanov, I.R.;
Maldacena, J.;
Seiberg, N.

Publication type:

Article

CHAOTIC GRAPH THEORY APPROACH FOR IDENTIFICATION OF CONVECTIVE AVAILABLE POTENTIAL ENERGY (CAPE) PATTERNS REQUIRED FOR THE GENESIS OF SEVERE THUNDERSTORMS.

Published in:

Advances in Complex Systems, 2007, v. 10, n. 3, p. 413, doi. 10.1142/S0219525907001215

By:

Chaudhuri, Sutapa

Publication type:

Article

Reconstruction of tetrahedra from sets of edge lengths.

Published in:

Mathematical Notes, 2012, v. 91, n. 3/4, p. 500, doi. 10.1134/S0001434612030248

By:

Ermilov, N.

Publication type:

Article

The Laws of the Matter Distribution in a Colored Free-Falling Drop in a Transparent Target Fluid (Review).

Published in:

Fluid Dynamics, 2024, v. 59, n. 6, p. 1693, doi. 10.1134/S0015462824604315

By:

Chashechkin, Yu. D.

Publication type:

Article

Adsorption of Oxygen and Nitrogen Atoms on the SiO2 Surface: Molecular Dynamics Calculation Based on the Quantum-Mechanical Potential.

Published in:

Fluid Dynamics, 2024, v. 59, n. 4, p. 924, doi. 10.1134/S0015462824602675

By:

Kroupnov, A. A.;
Pogosbekian, M. Ju.

Publication type:

Article

Substituent Effects on the Photophysical Properties of a Series of 8(meso)-Pyridyl-BODIPYs: A Computational Analysis of the Experimental Data †.

Published in:

Physchem, 2024, v. 4, n. 4, p. 483, doi. 10.3390/physchem4040034

By:

Bobadova-Parvanova, Petia;
Goliber, Dylan;
Hernandez, Elijuah;
LaMaster, Daniel;
Vicente, Maria da Graça H.

Publication type:

Article

A Computational Study of the Mechanism and Kinetics of the 4-Methyl Aniline Reaction with OH Radicals.

Published in:

Physchem, 2024, v. 4, n. 2, p. 146, doi. 10.3390/physchem4020011

By:

Pham, Tien V.

Publication type:

Article

Comprehensive Study of Equilibrium Structure of Trans-Azobenzene: Gas Electron Diffraction and Quantum Chemical Calculations.

Published in:

Physchem, 2024, v. 4, n. 2, p. 131, doi. 10.3390/physchem4020010

By:

Pogonin, Alexander E.;
Kurochkin, Ivan Yu.;
Eroshin, Alexey V.;
Zavalishin, Maksim N.;
Zhabanov, Yuriy A.

Publication type:

Article

A new model for spatial rods incorporating surface energy effects.

Published in:

Mathematics & Mechanics of Solids, 2024, v. 29, n. 8, p. 1646, doi. 10.1177/10812865231225769

By:

Zhang, Gongye;
Gao, Xin-Lin;
Guo, Ziwen

Publication type:

Article

A simplified probabilistic macroscopic model for estimating microscopic fracture development in idealized planar fiber network materials.

Published in:

Mathematics & Mechanics of Solids, 2012, v. 17, n. 4, p. 364, doi. 10.1177/1081286511420897

By:

Isaksson, Per

Publication type:

Article

Refined theory for linearly elastic plates: Laminae and laminates.

Published in:

Mathematics & Mechanics of Solids, 2012, v. 17, n. 4, p. 351, doi. 10.1177/1081286511419971

By:

Steigmann, David J

Publication type:

Article

Theoretical Studies on OH−+NH2Cl Reaction: Nucleophilic Substitution at Neutral Nitrogen.

Published in:

Journal of Computational Biophysics & Chemistry, 2023, v. 22, n. 2, p. 175, doi. 10.1142/S2737416523500102

By:

Li, Rui;
Liu, Xu;
Pang, Boxue;
Li, Hui;
Wu, Yang

Publication type:

Article

High-Order Ab Initio Valence Force Field with Chemical Pattern-Based Parameter Assignment.

Published in:

Journal of Computational Biophysics & Chemistry, 2022, v. 21, n. 4, p. 431, doi. 10.1142/S2737416521420047

By:

Yang, Xudong;
Liu, Chengwen;
Ren, Pengyu

Publication type:

Article

Finite-element analysis of tapered piles under combined vertical and horizontal loadings.

Published in:

Soil Mechanics & Foundation Engineering, 2000, v. 37, n. 1, p. 5, doi. 10.1007/BF02484319

By:

Gotman, A.

Publication type:

Article

水液相下二价镁缬氨酸配合物 (Val · Mg2+) 对映异构的密度泛函理论.

Published in:

Journal of Jilin University (Science Edition) / Jilin Daxue Xuebao (Lixue Ban), 2024, v. 62, n. 6, p. 1479, doi. 10.13413/j.cnki.jdxblxb.2024204

By:

曲亚楠;
杨文富;
杨应;
刘芳;
王佐成;
姜春旭;
丛建民;
杨震

Publication type:

Article

限域BN 纳米管中苯丙氨酸分子的手性转变机理.

Published in:

Journal of Jilin University (Science Edition) / Jilin Daxue Xuebao (Lixue Ban), 2020, v. 58, n. 1, p. 151, doi. 10.13413/j.cnki.jdxblxb.2018398

By:

祝颖;
陈洪斌

Publication type:

Article

Calculation the Potential Energy Surface for Mo (A=92-102) Isotopes.

Published in:

Annals of the University of Craiova, Physics, 2024, v. 34, p. 1

By:

SABRY, A. ABDULKADHIM

Publication type:

Article

Calculation of some of the nuclear properties of even-even 172-176Hf isotopes using IBM-1.

Published in:

Journal of the National Science Foundation of Sri Lanka, 2018, v. 46, n. 1, p. 3, doi. 10.4038/jnsfsr.v46i1.8260

By:

Kassim, Huda H.;
Mohammed-Ali, Amir A.;
Al-Jubbori, Mushtaq Abed;
Sharrad, Fadhil I.;
Ahmed, A. S.;
Hossain, I.

Publication type:

Article

Theoretical investigation on cis-trans isomerisation of azaphosphatriptycene- based molecular gear.

Published in:

Supramolecular Chemistry, 2020, v. 32, n. 11, p. 569, doi. 10.1080/10610278.2020.1842406

By:

Jia, Zishang;
Guan, Qiuping;
Wang, Hailong;
Wang, Xueye

Publication type:

Article

Polarization Reversals with 90° Domain Wall Structures in Ferroelectrics.

Published in:

Ferroelectrics, 2007, v. 349, n. 1, p. 55, doi. 10.1080/00150190701260710

By:

Iwata, Makoto

Publication type:

Article

Influence of the Electron Irradiation in the SEM on Terbium Molybdate Surface Potential State.

Published in:

Ferroelectrics, 2004, v. 303, n. 1, p. 47, doi. 10.1080/00150190490456547

By:

Kokhanchik, L. S.;
Ponomarev, B. K.

Publication type:

Article

MHD stability condition of an anisotropic-pressure plasma in axially symmetric confinement systems formed by a poloidal field.

Published in:

Plasma Physics Reports, 2008, v. 34, n. 11, p. 895, doi. 10.1134/S1063780X08110020

By:

Arsenin, V.;
Terekhin, P.

Publication type:

Article

Study of the Vibrational Predissociation of the NeBr 2 Complex by Computational Simulation Using the Trajectory Surface Hopping Method.

Published in:

Mathematics (2227-7390), 2020, v. 8, n. 11, p. 2029, doi. 10.3390/math8112029

By:

García-Alfonso, Ernesto;
Márquez-Mijares, Maykel;
Rubayo-Soneira, Jesús;
Halberstadt, Nadine;
Janda, Kenneth C.;
Martens, Craig C.

Publication type:

Article

Shear Thinning in the Prandtl Model and Its Relation to Generalized Newtonian Fluids.

Published in:

Lubricants (2075-4442), 2020, v. 8, n. 4, p. 38, doi. 10.3390/lubricants8040038

By:

Müser, Martin H.

Publication type:

Article

Solvent Effects in the Regioselective N-Functionalization of Tautomerizable Heterocycles Catalyzed by Methyl Trifluoromethanesulfonate: A Density Functional Theory Study with Implicit Solvent Model.

Published in:

Computation, 2022, v. 10, n. 10, p. 172, doi. 10.3390/computation10100172

By:

Morgon, Nelson H.;
Biswas, Srijit;
Duari, Surajit;
de Souza, Aguinaldo R.

Publication type:

Article

Testing Convergence of Different Free-Energy Methods in a Simple Analytical System with Hidden Barriers.

Published in:

Computation, 2018, v. 6, n. 2, p. 27, doi. 10.3390/computation6020027

By:

Paz, S. Alexis;
Abrams, Cameron F.

Publication type:

Article

Quantum Dynamics of the Excited-State Intramolecular Proton Transfer in 2-(2'-Hydroxyphenyl)benzothiazole.

Published in:

Israel Journal of Chemistry, 2009, v. 49, n. 2, p. 187, doi. 10.1560/IJC.49.2.187

By:

Kim, Justin;
Yinghua Wu;
Brédas, Jean-Luc;
Batista, Victor S.

Publication type:

Article

Computational Studies of Nonadiabatic Effects in Gas-Surface Encounters.

Published in:

Israel Journal of Chemistry, 2005, v. 45, n. 1/2, p. 1, doi. 10.1560/N4Y8-FEX5-AC2B-VK14

By:

Corriol, Cécile;
Darling, George R.;
Holloway, Stephen

Publication type:

Article

Ring Expansion and Isomerization in Methyl Indene and Methylene Indene Radicals. Quantum Chemical and Transition-State Theory Calculations.

Published in:

Israel Journal of Chemistry, 2003, v. 43, n. 3/4, p. 325, doi. 10.1560/RBVQ-K4C3-CNWV-05VV

By:

Dubnikova, Faina;
Lifshitz, Assa

Publication type:

Article

Thermal Resonant Tunneling Rates by a Generalized Flux Averaging Method.

Published in:

Israel Journal of Chemistry, 2002, v. 42, n. 2/3, p. 237, doi. 10.1560/822K-5LT2-ACBB-HC15

By:

Caspary, Maytal;
Berman, Lihu;
Peskin, Uri

Publication type:

Article

Classical Description of the Level Density and the Relaxation Behavior of Multidimensional Molecular Curve-Crossing Systems.

Published in:

Israel Journal of Chemistry, 2002, v. 42, n. 2/3, p. 203, doi. 10.1560/YRDY-98L9-RYAH-2E1B

By:

Dilthey, Stefan;
Stock, Gerhard

Publication type:

Article

差异化电子密度特征基团对煤氮迁移转化的影响机理研究.

Published in:

Clean Coal Technology, 2024, v. 30, n. 11, p. 24, doi. 10.13226/j.issn.1006-6772.23061202

By:

王欣;
张海;
王凯;
范卫东

Publication type:

Article

Physical working capacity and energy supply of muscle function during postnatal human ontogeny.

Published in:: Human Physiology, 2007, v. 33, n. 3, p. 326, doi. 10.1134/S0362119707030103
Publication type:: Article

Potential Energy Surfaces of Vinylogous Wolff Rearrangement: NBO Analysis and Molecular Dynamic Simulation.

Published in:

ChemistryOpen, 2021, v. 10, n. 10, p. 949, doi. 10.1002/open.202100049

By:

Nahzomi, Hossein Taherpour;
Divsar, Faten

Publication type:

Article

Theoretical investigation of the mechanism, kinetics and subsequent degradation products of the NO3 radical initiated oxidation of acrolein.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-90856-w

By:

Zhang, Yunju;
Zhao, Meilian;
Sun, Yuxi;
Li, Huirong

Publication type:

Article

First Principle Study of Uranium Nitrides UN and UN2 Using DFT and DFT + U.

Published in:

Journal of Nano- & Electronic Physics, 2015, v. 7, n. 4, p. 04018-1

By:

Zergoug, T.;
Abaidia, S. E. H.;
Nedjar, A.

Publication type:

Article

Oceanographic variability and changes in Antarctic krill ( Euphausia superba) abundance at South Georgia.

Published in:

Fisheries Oceanography, 2003, v. 12, n. 6, p. 569, doi. 10.1046/j.1365-2419.2003.00268.x

By:

Trathan, P. N.;
Brierley, A. S.;
Brandon, M. A.;
Bone, D. G.;
Goss, C.;
Grant, S. A.;
Murphy, E. J.;
Watkins, J. L.

Publication type:

Article

Effects of substituted chalcogen atoms on excited state proton transfer reaction for 2,5‐bis(benzoxazole‐2‐yl)‐thiophene‐3,4‐diol derivatives: A theoretical study.

Published in:

Journal of the Chinese Chemical Society, 2024, v. 71, n. 9, p. 1062, doi. 10.1002/jccs.202400174

By:

Chen, Jiahe;
Zhao, Jinfeng

Publication type:

Article

Theoretical insights into solvent‐polarity‐associated excited state behaviors for a novel 2‐hydroxy‐1‐naphthaldehyde‐triphenylamine (TPHY) fluorophore: A TDDFT study.

Published in:

Journal of the Chinese Chemical Society, 2024, v. 71, n. 9, p. 1036, doi. 10.1002/jccs.202400072

By:

Hou, Mengmeng;
Zhang, Meiyi;
Zhao, Jinfeng;
Yang, Liang;
Tang, Zhe

Publication type:

Article

Cover: Journal of the Chinese Chemical Society 01/2024.

Published in:: Journal of the Chinese Chemical Society, 2024, v. 71, n. 1, p. 1, doi. 10.1002/jccs.1830
Publication type:: Article

A minimal model of potential energy surface for H2OHCl.

Published in:

Journal of the Chinese Chemical Society, 2023, v. 70, n. 6, p. 1435, doi. 10.1002/jccs.202300065

By:

Caglioti, Concetta;
Palazzetti, Federico

Publication type:

Article